:-) GROMACS - gmx mdrun, 2019.4 (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2018, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2019.4 Executable: /usr/local/gromacs/bin/gmx Data prefix: /usr/local/gromacs Working dir: /mnt/e/simulation savio/7l1f_1_b_tp Process ID: 32 Command line: gmx mdrun -v -deffnm em GROMACS version: 2019.4 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled SIMD instructions: AVX2_256 FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128-avx512 RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 9.3.0 C compiler flags: -mavx2 -mfma -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast C++ compiler: /usr/bin/c++ GNU 9.3.0 C++ compiler flags: -mavx2 -mfma -std=c++11 -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast Running on 1 node with total 8 cores, 8 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-6700 CPU @ 3.40GHz Family: 6 Model: 94 Stepping: 3 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Only logical processor count ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ https://doi.org/10.5281/zenodo.3460414 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = steep tinit = 0 dt = 0.001 nsteps = 50000 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -1966218045 emtol = 1000 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 1 ns-type = Grid pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.2 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.2 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Force-switch rvdw-switch = 1 rvdw = 1.2 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 108 fourier-ny = 108 fourier-nz = 108 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = No nsttcouple = -1 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 grpopts: nrdf: 304170 ref-t: 0 tau-t: 0 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Using 1 MPI thread Using 8 OpenMP threads Pinning threads with an auto-selected logical core stride of 1 System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -8.333e-06 Initialized non-bonded Ewald correction tables, spacing: 1.02e-03 size: 1176 Generated table with 1100 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1100 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1100 data points for 1-4 LJ12. Tabscale = 500 points/nm Using SIMD 4x8 nonbonded short-range kernels Using a 4x8 pair-list setup: updated every 1 steps, buffer 0.000 nm, rlist 1.200 nm Removing pbc first time ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Note that activating steepest-descent energy minimization via the integrator .mdp option and the command gmx mdrun may be available in a different form in a future version of GROMACS, e.g. gmx minimize and an .mdp option. Initiating Steepest Descents Started Steepest Descents on rank 0 Tue Aug 16 16:27:45 2022 Steepest Descents: Tolerance (Fmax) = 1.00000e+03 Number of steps = 50000 Step Time 0 0.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.31258e+06 4.62446e+03 2.42123e+04 4.09664e+04 5.73573e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) 2.60356e+01 1.29581e+04 1.70975e+05 8.93168e+05 -2.22670e+06 Coul. recip. Potential Pressure (bar) 4.03706e+04 2.73758e+05 -1.64124e+04 Step Time 1 1.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.28659e+06 4.62274e+03 2.41133e+04 4.09666e+04 5.65163e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) 2.29658e+01 1.29788e+04 1.70959e+05 8.40562e+05 -2.22717e+06 Coul. recip. Potential Pressure (bar) 4.03465e+04 1.94555e+05 -1.67156e+04 Step Time 2 2.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.25591e+06 4.62137e+03 2.40497e+04 4.09694e+04 5.57805e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) 1.95957e+01 1.30054e+04 1.70940e+05 7.95615e+05 -2.22767e+06 Coul. recip. Potential Pressure (bar) 4.03172e+04 1.18334e+05 -1.69676e+04 Step Time 3 3.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.21988e+06 4.62019e+03 2.40361e+04 4.09746e+04 5.51363e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) 1.59048e+01 1.30412e+04 1.70921e+05 7.55062e+05 -2.22821e+06 Coul. recip. Potential Pressure (bar) 4.02821e+04 4.11706e+04 -1.71889e+04 Step Time 4 4.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.17788e+06 4.61916e+03 2.40820e+04 4.09826e+04 5.45891e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) 1.18665e+01 1.30938e+04 1.70889e+05 7.17690e+05 -2.22881e+06 Coul. recip. Potential Pressure (bar) 4.02396e+04 -3.87729e+04 -1.73868e+04 Step Time 5 5.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.12947e+06 4.61823e+03 2.42029e+04 4.09948e+04 5.41429e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) 7.35514e+00 1.31838e+04 1.70858e+05 6.83029e+05 -2.22946e+06 Coul. recip. Potential Pressure (bar) 4.01886e+04 -1.22367e+05 -1.75642e+04 Step Time 6 6.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.07451e+06 4.61743e+03 2.44391e+04 4.10122e+04 5.37887e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) 1.85089e+00 1.33740e+04 1.70839e+05 6.51016e+05 -2.23016e+06 Coul. recip. Potential Pressure (bar) 4.01271e+04 -2.09688e+05 -1.77212e+04 Step Time 7 7.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.01361e+06 4.61677e+03 2.48194e+04 4.10362e+04 5.35184e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.67243e+00 1.38268e+04 1.70799e+05 6.20464e+05 -2.23100e+06 Coul. recip. Potential Pressure (bar) 4.00508e+04 -3.01248e+05 -1.78679e+04 Step Time 8 8.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.46853e+05 4.61634e+03 2.53216e+04 4.10692e+04 5.31316e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57322e+01 1.44803e+04 1.70753e+05 5.89591e+05 -2.23200e+06 Coul. recip. Potential Pressure (bar) 3.99551e+04 -3.98840e+05 -1.80190e+04 Step Time 9 9.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.75581e+05 4.61630e+03 2.59214e+04 4.11106e+04 5.22533e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -2.82221e+01 1.43591e+04 1.70697e+05 5.59892e+05 -2.23316e+06 Coul. recip. Potential Pressure (bar) 3.98364e+04 -5.00654e+05 -1.81657e+04 Step Time 10 10.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.01769e+05 4.61681e+03 2.67352e+04 4.11558e+04 5.19835e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -3.73134e+01 1.45271e+04 1.70634e+05 5.29364e+05 -2.23452e+06 Coul. recip. Potential Pressure (bar) 3.96906e+04 -6.05541e+05 -1.82993e+04 Step Time 11 11.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.17338e+05 4.61808e+03 2.78867e+04 4.12094e+04 5.19622e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.75227e+01 1.47419e+04 1.70555e+05 5.07312e+05 -2.23620e+06 Coul. recip. Potential Pressure (bar) 3.95059e+04 -7.12590e+05 -1.84745e+04 step 12: One or more water molecules can not be settled. Check for bad contacts and/or reduce the timestep if appropriate. Wrote pdb files with previous and current coordinates Step Time 12 12.00000 Step Time 13 13.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.89894e+05 4.61885e+03 2.83603e+04 4.12410e+04 6.35090e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.74909e+01 1.46158e+04 1.70522e+05 4.87922e+05 -2.23708e+06 Coul. recip. Potential Pressure (bar) 3.93960e+04 -7.59967e+05 -1.84749e+04 Step Time 14 14.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.37427e+05 4.62005e+03 2.90768e+04 4.12876e+04 6.06946e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30452e+02 1.45503e+04 1.70468e+05 4.72157e+05 -2.23831e+06 Coul. recip. Potential Pressure (bar) 3.92473e+04 -8.28999e+05 -1.85649e+04 Step Time 15 15.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.74629e+05 4.62185e+03 3.00860e+04 4.13700e+04 7.34862e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.63730e+02 1.45004e+04 1.70390e+05 4.51164e+05 -2.24023e+06 Coul. recip. Potential Pressure (bar) 3.89937e+04 -9.13904e+05 -1.86460e+04 Step Time 16 16.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.09439e+05 4.62274e+03 3.12094e+04 4.14778e+04 7.42535e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.96701e+02 1.44955e+04 1.70288e+05 4.25253e+05 -2.24265e+06 Coul. recip. Potential Pressure (bar) 3.86424e+04 -1.00667e+06 -1.87174e+04 Step Time 17 17.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.44285e+05 4.61840e+03 3.23861e+04 4.16289e+04 1.04007e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -2.26143e+02 1.45746e+04 1.70166e+05 4.00972e+05 -2.24539e+06 Coul. recip. Potential Pressure (bar) 3.81969e+04 -1.09775e+06 -1.88032e+04 Step Time 18 18.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.60989e+05 4.58994e+03 3.40009e+04 4.17388e+04 8.76733e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -2.84341e+02 1.79714e+04 1.69986e+05 3.87254e+05 -2.24958e+06 Coul. recip. Potential Pressure (bar) 3.74916e+04 -1.19497e+06 -1.89058e+04 step 19: One or more water molecules can not be settled. Check for bad contacts and/or reduce the timestep if appropriate. Wrote pdb files with previous and current coordinates Step Time 19 19.00000 Step Time 20 20.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.62584e+05 4.57199e+03 3.43644e+04 4.19048e+04 1.07053e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -2.97264e+02 1.41521e+04 1.69877e+05 3.71180e+05 -2.25054e+06 Coul. recip. Potential Pressure (bar) 3.72969e+04 -1.21384e+06 -1.89249e+04 Step Time 21 21.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.13693e+05 4.48188e+03 3.47105e+04 4.19319e+04 9.56121e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -3.18470e+02 1.46103e+04 1.69826e+05 3.64756e+05 -2.25366e+06 Coul. recip. Potential Pressure (bar) 3.67748e+04 -1.27224e+06 -1.89845e+04 Step Time 22 22.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.07800e+05 4.38429e+03 3.48610e+04 4.20914e+04 1.10221e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -3.24996e+02 1.47772e+04 1.69780e+05 3.51176e+05 -2.25542e+06 Coul. recip. Potential Pressure (bar) 3.64751e+04 -1.29330e+06 -1.90224e+04 Step Time 23 23.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.67943e+05 4.10644e+03 3.53237e+04 4.21268e+04 1.01377e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -3.54445e+02 1.44736e+04 1.69671e+05 3.47620e+05 -2.25847e+06 Coul. recip. Potential Pressure (bar) 3.59413e+04 -1.34061e+06 -1.90654e+04 Step Time 24 24.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.68494e+05 3.64898e+03 3.49833e+04 4.23604e+04 2.57744e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -3.70793e+02 1.73150e+04 1.69640e+05 3.30201e+05 -2.26178e+06 Coul. recip. Potential Pressure (bar) 3.53574e+04 -1.35757e+06 -1.91253e+04 Step Time 25 25.00000 Step Time 26 26.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.52563e+05 3.46854e+03 3.57608e+04 4.23120e+04 2.11655e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -3.77233e+02 2.63143e+04 1.69536e+05 3.27405e+05 -2.26295e+06 Coul. recip. Potential Pressure (bar) 3.51515e+04 -1.36870e+06 -1.91458e+04 Step Time 27 27.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.47185e+05 3.42212e+03 3.53457e+04 4.22971e+04 1.98544e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -3.80692e+02 1.47664e+04 1.69560e+05 3.26625e+05 -2.26323e+06 Coul. recip. Potential Pressure (bar) 3.51116e+04 -1.38731e+06 -1.91506e+04 Step Time 28 28.00000 Step Time 29 29.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.25548e+05 3.12877e+03 3.54287e+04 4.23033e+04 1.51293e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -3.84989e+02 1.64638e+04 1.69553e+05 3.22681e+05 -2.26525e+06 Coul. recip. Potential Pressure (bar) 3.47534e+04 -1.41426e+06 -1.91812e+04 Step Time 30 30.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.21891e+05 2.97599e+03 3.59592e+04 4.23237e+04 1.41014e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -3.90557e+02 1.44891e+04 1.69473e+05 3.19525e+05 -2.26648e+06 Coul. recip. Potential Pressure (bar) 3.45335e+04 -1.42429e+06 -1.92001e+04 Step Time 31 31.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.01541e+05 2.65383e+03 3.57866e+04 4.23671e+04 1.36826e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -4.07928e+02 1.50352e+04 1.69466e+05 3.14043e+05 -2.26948e+06 Coul. recip. Potential Pressure (bar) 3.40080e+04 -1.45362e+06 -1.92419e+04 Step Time 32 32.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.93153e+05 2.33628e+03 3.66283e+04 4.24625e+04 2.53676e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -4.30082e+02 1.88229e+04 1.69330e+05 3.03885e+05 -2.27365e+06 Coul. recip. Potential Pressure (bar) 3.32858e+04 -1.47164e+06 -1.92997e+04 Step Time 33 33.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.83269e+05 2.28224e+03 3.63784e+04 4.24234e+04 1.50798e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -4.30481e+02 1.38698e+04 1.69308e+05 3.02577e+05 -2.27483e+06 Coul. recip. Potential Pressure (bar) 3.30733e+04 -1.49057e+06 -1.93152e+04 Step Time 34 34.00000 Step Time 35 35.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.67900e+05 2.13500e+03 3.61019e+04 4.24394e+04 1.22538e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -4.43406e+02 2.16085e+04 1.69319e+05 2.98212e+05 -2.27824e+06 Coul. recip. Potential Pressure (bar) 3.24960e+04 -1.50725e+06 -1.93595e+04 Step Time 36 36.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.71466e+05 2.12333e+03 3.68821e+04 4.24318e+04 2.22674e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -4.43758e+02 1.52850e+04 1.69215e+05 2.95460e+05 -2.27859e+06 Coul. recip. Potential Pressure (bar) 3.24300e+04 -1.51151e+06 -1.93648e+04 Step Time 37 37.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.66356e+05 2.08874e+03 3.59999e+04 4.24559e+04 1.23740e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -4.47285e+02 1.51293e+04 1.69252e+05 2.94174e+05 -2.27983e+06 Coul. recip. Potential Pressure (bar) 3.22307e+04 -1.52135e+06 -1.93810e+04 Step Time 38 38.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.56552e+05 1.99927e+03 3.65424e+04 4.24616e+04 1.13223e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -4.52335e+02 1.54567e+04 1.69230e+05 2.90592e+05 -2.28307e+06 Coul. recip. Potential Pressure (bar) 3.16907e+04 -1.53787e+06 -1.94386e+04 step 39: One or more water molecules can not be settled. Check for bad contacts and/or reduce the timestep if appropriate. Wrote pdb files with previous and current coordinates Step Time 39 39.00000 Step Time 40 40.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.54543e+05 1.97806e+03 3.66600e+04 4.24613e+04 1.44886e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -4.58003e+02 1.36857e+04 1.69149e+05 2.86982e+05 -2.28402e+06 Coul. recip. Potential Pressure (bar) 3.15084e+04 -1.54606e+06 -1.94348e+04 Step Time 41 41.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.42026e+05 1.88734e+03 3.61154e+04 4.25207e+04 1.64122e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -4.88484e+02 2.83595e+04 1.69121e+05 2.79178e+05 -2.28877e+06 Coul. recip. Potential Pressure (bar) 3.07040e+04 -1.55770e+06 -1.94939e+04 Step Time 42 42.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.42748e+05 1.88478e+03 3.59744e+04 4.24999e+04 1.63175e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -4.78087e+02 1.39240e+04 1.69015e+05 2.79685e+05 -2.28887e+06 Coul. recip. Potential Pressure (bar) 3.06726e+04 -1.57131e+06 -1.94962e+04 Step Time 43 43.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.31406e+05 1.82953e+03 3.58883e+04 4.25130e+04 1.80215e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.11941e+02 1.39599e+04 1.68926e+05 2.78653e+05 -2.29318e+06 Coul. recip. Potential Pressure (bar) 2.99748e+04 -1.58874e+06 -1.95534e+04 Step Time 44 44.00000 Step Time 45 45.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.34114e+05 1.82285e+03 3.59778e+04 4.26254e+04 1.95877e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.00897e+02 1.36427e+04 1.68900e+05 2.71875e+05 -2.29385e+06 Coul. recip. Potential Pressure (bar) 2.98640e+04 -1.59357e+06 -1.95575e+04 Step Time 46 46.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.26907e+05 1.78988e+03 3.51369e+04 4.24908e+04 2.41494e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.58818e+02 1.34654e+04 1.68791e+05 2.76576e+05 -2.29723e+06 Coul. recip. Potential Pressure (bar) 2.93211e+04 -1.60089e+06 -1.95971e+04 Step Time 47 47.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.27502e+05 1.78514e+03 3.53613e+04 4.25952e+04 1.53367e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.22422e+02 1.34844e+04 1.68773e+05 2.67430e+05 -2.29779e+06 Coul. recip. Potential Pressure (bar) 2.92100e+04 -1.61064e+06 -1.96007e+04 Step Time 48 48.00000 Step Time 49 49.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.20050e+05 1.76300e+03 3.51968e+04 4.25144e+04 1.65068e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.22975e+02 1.35315e+04 1.68698e+05 2.66001e+05 -2.30060e+06 Coul. recip. Potential Pressure (bar) 2.87578e+04 -1.62296e+06 -1.96374e+04 Step Time 50 50.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.21352e+05 1.75671e+03 3.49348e+04 4.25212e+04 1.49170e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.20395e+02 1.35294e+04 1.68681e+05 2.62298e+05 -2.30141e+06 Coul. recip. Potential Pressure (bar) 2.86233e+04 -1.62674e+06 -1.96482e+04 Step Time 51 51.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.14278e+05 1.73497e+03 3.46044e+04 4.25152e+04 1.51799e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.48303e+02 1.34778e+04 1.68595e+05 2.63819e+05 -2.30453e+06 Coul. recip. Potential Pressure (bar) 2.81215e+04 -1.63641e+06 -1.96824e+04 Step Time 52 52.00000 Step Time 53 53.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.14477e+05 1.73272e+03 3.44862e+04 4.25596e+04 1.36260e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.40437e+02 1.34740e+04 1.68587e+05 2.59416e+05 -2.30494e+06 Coul. recip. Potential Pressure (bar) 2.80631e+04 -1.64132e+06 -1.96867e+04 Step Time 54 54.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.13572e+05 1.72230e+03 3.41449e+04 4.25157e+04 1.50799e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.36530e+02 1.35028e+04 1.68542e+05 2.58019e+05 -2.30661e+06 Coul. recip. Potential Pressure (bar) 2.77949e+04 -1.64583e+06 -1.97065e+04 Step Time 55 55.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.13871e+05 1.71397e+03 3.37982e+04 4.25449e+04 1.41442e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.67820e+02 1.34880e+04 1.68508e+05 2.56201e+05 -2.30801e+06 Coul. recip. Potential Pressure (bar) 2.75723e+04 -1.64947e+06 -1.97217e+04 Step Time 56 56.00000 Step Time 57 57.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.10783e+05 1.70654e+03 3.36444e+04 4.25186e+04 1.29408e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.51295e+02 1.35181e+04 1.68473e+05 2.53228e+05 -2.30933e+06 Coul. recip. Potential Pressure (bar) 2.73742e+04 -1.65734e+06 -1.97371e+04 Step Time 58 58.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.05749e+05 1.69300e+03 3.35504e+04 4.25119e+04 1.22278e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.70372e+02 1.34808e+04 1.68408e+05 2.53299e+05 -2.31178e+06 Coul. recip. Potential Pressure (bar) 2.70029e+04 -1.66543e+06 -1.97651e+04 Step Time 59 59.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.08803e+05 1.68346e+03 3.32902e+04 4.25889e+04 1.52539e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.79388e+02 1.34993e+04 1.68365e+05 2.48810e+05 -2.31363e+06 Coul. recip. Potential Pressure (bar) 2.67116e+04 -1.66893e+06 -1.97849e+04 Step Time 60 60.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.02524e+05 1.67288e+03 3.29704e+04 4.24664e+04 1.45043e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.75522e+02 1.34924e+04 1.68310e+05 2.50318e+05 -2.31575e+06 Coul. recip. Potential Pressure (bar) 2.64085e+04 -1.67671e+06 -1.98096e+04 Step Time 61 61.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.05109e+05 1.66760e+03 3.25957e+04 4.24958e+04 1.18755e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.68882e+02 1.35655e+04 1.68288e+05 2.46210e+05 -2.31687e+06 Coul. recip. Potential Pressure (bar) 2.62248e+04 -1.68010e+06 -1.98219e+04 Step Time 62 62.00000 Step Time 63 63.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.00496e+05 1.66075e+03 3.25337e+04 4.24803e+04 1.28964e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.87960e+02 1.35359e+04 1.68253e+05 2.44637e+05 -2.31836e+06 Coul. recip. Potential Pressure (bar) 2.60089e+04 -1.68805e+06 -1.98383e+04 Step Time 64 64.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.84660e+04 1.64923e+03 3.21484e+04 4.24558e+04 2.07764e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.07438e+02 1.34951e+04 1.68187e+05 2.47665e+05 -2.32092e+06 Coul. recip. Potential Pressure (bar) 2.56352e+04 -1.68974e+06 -1.99094e+04 Step Time 65 65.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.80687e+04 1.64726e+03 3.20125e+04 4.24852e+04 1.35259e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -5.87328e+02 1.35033e+04 1.68206e+05 2.42167e+05 -2.32144e+06 Coul. recip. Potential Pressure (bar) 2.55709e+04 -1.69702e+06 -1.98680e+04 Step Time 66 66.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.62775e+04 1.62416e+03 3.17139e+04 4.24084e+04 3.08282e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.25936e+02 1.36346e+04 1.68048e+05 2.44750e+05 -2.32688e+06 Coul. recip. Potential Pressure (bar) 2.47637e+04 -1.70120e+06 -1.99315e+04 Step Time 67 67.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.01764e+05 1.62272e+03 3.18249e+04 4.24788e+04 2.40262e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.31914e+02 1.38267e+04 1.68053e+05 2.38717e+05 -2.32730e+06 Coul. recip. Potential Pressure (bar) 2.47035e+04 -1.70254e+06 -1.99356e+04 Step Time 68 68.00000 Step Time 69 69.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.39707e+04 1.61905e+03 3.14332e+04 4.25397e+04 1.35150e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.17676e+02 1.35948e+04 1.68029e+05 2.35233e+05 -2.32826e+06 Coul. recip. Potential Pressure (bar) 2.45726e+04 -1.71653e+06 -1.99465e+04 Step Time 70 70.00000 Step Time 71 71.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.95032e+04 1.61339e+03 3.13898e+04 4.24488e+04 1.21843e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.20811e+02 1.35318e+04 1.68002e+05 2.35387e+05 -2.32978e+06 Coul. recip. Potential Pressure (bar) 2.43682e+04 -1.72294e+06 -1.99633e+04 Step Time 72 72.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.08894e+04 1.60669e+03 3.11199e+04 4.24488e+04 1.40597e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.24819e+02 1.36553e+04 1.67971e+05 2.32483e+05 -2.33165e+06 Coul. recip. Potential Pressure (bar) 2.41035e+04 -1.72659e+06 -1.99833e+04 Step Time 73 73.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.73591e+04 1.60066e+03 3.07301e+04 4.23762e+04 1.41352e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.33822e+02 1.35095e+04 1.67932e+05 2.34295e+05 -2.33335e+06 Coul. recip. Potential Pressure (bar) 2.38886e+04 -1.73088e+06 -2.00022e+04 Step Time 74 74.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.94944e+04 1.59780e+03 3.06718e+04 4.24334e+04 1.21783e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.21879e+02 1.36037e+04 1.67924e+05 2.30605e+05 -2.33422e+06 Coul. recip. Potential Pressure (bar) 2.37637e+04 -1.73353e+06 -2.00111e+04 Step Time 75 75.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.46404e+04 1.59053e+03 3.06155e+04 4.24067e+04 1.26970e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.42940e+02 1.35292e+04 1.67880e+05 2.33414e+05 -2.33636e+06 Coul. recip. Potential Pressure (bar) 2.34789e+04 -1.73818e+06 -2.00342e+04 Step Time 76 76.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.82115e+04 1.58859e+03 3.05254e+04 4.24676e+04 1.11234e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.47433e+02 1.36268e+04 1.67877e+05 2.29710e+05 -2.33699e+06 Coul. recip. Potential Pressure (bar) 2.33948e+04 -1.73913e+06 -2.00407e+04 Step Time 77 77.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.72228e+04 1.58170e+03 3.03808e+04 4.25343e+04 1.44343e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.47456e+02 1.42548e+04 1.67841e+05 2.32115e+05 -2.33910e+06 Coul. recip. Potential Pressure (bar) 2.31153e+04 -1.73926e+06 -2.00634e+04 Step Time 78 78.00000 Step Time 79 79.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.82107e+04 1.58086e+03 3.05466e+04 4.24672e+04 1.10892e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.54312e+02 1.81885e+04 1.67844e+05 2.26062e+05 -2.33939e+06 Coul. recip. Potential Pressure (bar) 2.30758e+04 -1.74096e+06 -2.00662e+04 Step Time 80 80.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.67598e+04 1.57968e+03 3.04574e+04 4.24914e+04 1.08681e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.57852e+02 1.34776e+04 1.67802e+05 2.26002e+05 -2.33974e+06 Coul. recip. Potential Pressure (bar) 2.30292e+04 -1.74771e+06 -2.00702e+04 Step Time 81 81.00000 Step Time 82 82.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.14735e+04 1.57441e+03 3.04080e+04 4.24579e+04 1.10532e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.62803e+02 1.34806e+04 1.67783e+05 2.26327e+05 -2.34144e+06 Coul. recip. Potential Pressure (bar) 2.28175e+04 -1.75468e+06 -2.00884e+04 Step Time 83 83.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.37032e+04 1.56966e+03 3.00707e+04 4.24693e+04 1.20130e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.62027e+02 1.35227e+04 1.67765e+05 2.23484e+05 -2.34303e+06 Coul. recip. Potential Pressure (bar) 2.26080e+04 -1.75730e+06 -2.01051e+04 Step Time 84 84.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.96935e+04 1.56434e+03 2.97419e+04 4.23789e+04 1.57877e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.69063e+02 1.35035e+04 1.67734e+05 2.26907e+05 -2.34481e+06 Coul. recip. Potential Pressure (bar) 2.24009e+04 -1.75998e+06 -2.01247e+04 Step Time 85 85.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.20589e+04 1.56279e+03 2.96313e+04 4.24104e+04 1.25608e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.71490e+02 1.35769e+04 1.67734e+05 2.22339e+05 -2.34534e+06 Coul. recip. Potential Pressure (bar) 2.23187e+04 -1.76312e+06 -2.01301e+04 Step Time 86 86.00000 Step Time 87 87.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.87114e+04 1.55932e+03 2.95094e+04 4.24172e+04 1.08065e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.78604e+02 1.35304e+04 1.67712e+05 2.21178e+05 -2.34656e+06 Coul. recip. Potential Pressure (bar) 2.21676e+04 -1.76937e+06 -2.01428e+04 Step Time 88 88.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.51475e+04 1.54769e+03 2.95158e+04 4.23661e+04 2.22931e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.64321e+02 1.35581e+04 1.67656e+05 2.28042e+05 -2.35067e+06 Coul. recip. Potential Pressure (bar) 2.16823e+04 -1.76959e+06 -2.01866e+04 Step Time 89 89.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.60073e+04 1.54719e+03 2.94186e+04 4.23857e+04 1.94389e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.66640e+02 1.37833e+04 1.67657e+05 2.20026e+05 -2.35087e+06 Coul. recip. Potential Pressure (bar) 2.16497e+04 -1.77712e+06 -2.01885e+04 Step Time 90 90.00000 Step Time 91 91.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.67256e+04 1.54595e+03 2.91712e+04 4.23619e+04 1.40029e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.89869e+02 1.36186e+04 1.67648e+05 2.17752e+05 -2.35132e+06 Coul. recip. Potential Pressure (bar) 2.15856e+04 -1.78020e+06 -2.01935e+04 Step Time 92 92.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.36794e+04 1.54202e+03 2.90271e+04 4.23612e+04 1.19286e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.01878e+02 1.35276e+04 1.67619e+05 2.19100e+05 -2.35279e+06 Coul. recip. Potential Pressure (bar) 2.14049e+04 -1.78404e+06 -2.02089e+04 Step Time 93 93.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.65901e+04 1.53950e+03 2.90262e+04 4.23987e+04 1.07008e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -6.91431e+02 1.36911e+04 1.67613e+05 2.15993e+05 -2.35380e+06 Coul. recip. Potential Pressure (bar) 2.12863e+04 -1.78528e+06 -2.02193e+04 Step Time 94 94.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.24717e+04 1.53510e+03 2.89451e+04 4.23888e+04 1.21847e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.11695e+02 1.35210e+04 1.67580e+05 2.20338e+05 -2.35551e+06 Coul. recip. Potential Pressure (bar) 2.10940e+04 -1.78712e+06 -2.02372e+04 Step Time 95 95.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.60025e+04 1.53387e+03 2.89615e+04 4.24107e+04 1.10407e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.10891e+02 1.39338e+04 1.67584e+05 2.14326e+05 -2.35599e+06 Coul. recip. Potential Pressure (bar) 2.10287e+04 -1.78981e+06 -2.02424e+04 Step Time 96 96.00000 Step Time 97 97.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.15243e+04 1.53120e+03 2.87476e+04 4.23877e+04 1.16286e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.16799e+02 1.35341e+04 1.67558e+05 2.14337e+05 -2.35704e+06 Coul. recip. Potential Pressure (bar) 2.09062e+04 -1.79607e+06 -2.02535e+04 Step Time 98 98.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.29855e+04 1.52333e+03 2.86148e+04 4.23864e+04 1.54240e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.02438e+02 1.37968e+04 1.67530e+05 2.12241e+05 -2.36019e+06 Coul. recip. Potential Pressure (bar) 2.05672e+04 -1.79971e+06 -2.02882e+04 Step Time 99 99.00000 Step Time 100 100.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.82940e+04 1.52083e+03 2.85521e+04 4.23533e+04 1.30575e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.30314e+02 1.35502e+04 1.67507e+05 2.12067e+05 -2.36125e+06 Coul. recip. Potential Pressure (bar) 2.04333e+04 -1.80640e+06 -2.02981e+04 Step Time 101 101.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.90668e+04 1.51776e+03 2.84572e+04 4.23735e+04 1.04527e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.36341e+02 1.36840e+04 1.67496e+05 2.10505e+05 -2.36254e+06 Coul. recip. Potential Pressure (bar) 2.02784e+04 -1.80885e+06 -2.03113e+04 Step Time 102 102.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.68107e+04 1.51451e+03 2.84539e+04 4.23260e+04 1.31738e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.45688e+02 1.35503e+04 1.67476e+05 2.10631e+05 -2.36396e+06 Coul. recip. Potential Pressure (bar) 2.01316e+04 -1.81250e+06 -2.03262e+04 Step Time 103 103.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.97442e+04 1.51155e+03 2.81854e+04 4.23800e+04 1.19613e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.54566e+02 1.37591e+04 1.67466e+05 2.08757e+05 -2.36520e+06 Coul. recip. Potential Pressure (bar) 1.99764e+04 -1.81298e+06 -2.03393e+04 Step Time 104 104.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.63469e+04 1.50806e+03 2.82997e+04 4.23360e+04 1.70099e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.44069e+02 1.35247e+04 1.67440e+05 2.10451e+05 -2.36680e+06 Coul. recip. Potential Pressure (bar) 1.98246e+04 -1.81611e+06 -2.03558e+04 Step Time 105 105.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.88547e+04 1.50643e+03 2.81133e+04 4.23934e+04 1.04275e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.42620e+02 1.37974e+04 1.67440e+05 2.07309e+05 -2.36748e+06 Coul. recip. Potential Pressure (bar) 1.97386e+04 -1.81803e+06 -2.03635e+04 Step Time 106 106.00000 Step Time 107 107.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.42513e+04 1.50402e+03 2.81032e+04 4.23468e+04 1.05948e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.66174e+02 1.35649e+04 1.67423e+05 2.07238e+05 -2.36858e+06 Coul. recip. Potential Pressure (bar) 1.96248e+04 -1.82423e+06 -2.03745e+04 Step Time 108 108.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.54774e+04 1.49824e+03 2.82170e+04 4.24124e+04 9.78383e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.78024e+02 1.37884e+04 1.67406e+05 2.05170e+05 -2.37118e+06 Coul. recip. Potential Pressure (bar) 1.93435e+04 -1.82766e+06 -2.04015e+04 Step Time 109 109.00000 Step Time 110 110.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.20817e+04 1.49639e+03 2.78486e+04 4.23725e+04 1.04202e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.86474e+02 1.35478e+04 1.67388e+05 2.05022e+05 -2.37206e+06 Coul. recip. Potential Pressure (bar) 1.92520e+04 -1.83279e+06 -2.04107e+04 Step Time 111 111.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.17878e+04 1.49239e+03 2.78468e+04 4.23501e+04 1.05469e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.85583e+02 1.36974e+04 1.67377e+05 2.04110e+05 -2.37389e+06 Coul. recip. Potential Pressure (bar) 1.90647e+04 -1.83590e+06 -2.04300e+04 Step Time 112 112.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.12450e+04 1.48980e+03 2.76169e+04 4.23342e+04 1.84277e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.16586e+02 1.35447e+04 1.67358e+05 2.03596e+05 -2.37517e+06 Coul. recip. Potential Pressure (bar) 1.89226e+04 -1.83803e+06 -2.04430e+04 Step Time 113 113.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.15716e+04 1.48890e+03 2.74076e+04 4.23520e+04 1.32007e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.97329e+02 1.35888e+04 1.67357e+05 2.02842e+05 -2.37556e+06 Coul. recip. Potential Pressure (bar) 1.88866e+04 -1.83954e+06 -2.04475e+04 Step Time 114 114.00000 Step Time 115 115.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.98234e+04 1.48747e+03 2.75802e+04 4.23547e+04 9.57111e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.94792e+02 1.35861e+04 1.67352e+05 2.02383e+05 -2.37627e+06 Coul. recip. Potential Pressure (bar) 1.88140e+04 -1.84272e+06 -2.04545e+04 Step Time 116 116.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.88795e+04 1.48262e+03 2.74768e+04 4.23371e+04 1.71846e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.16328e+02 1.35652e+04 1.67329e+05 2.03453e+05 -2.37860e+06 Coul. recip. Potential Pressure (bar) 1.85794e+04 -1.84460e+06 -2.04790e+04 Step Time 117 117.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.86276e+04 1.48177e+03 2.74522e+04 4.23759e+04 1.01594e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -7.92978e+02 1.36170e+04 1.67330e+05 2.01028e+05 -2.37903e+06 Coul. recip. Potential Pressure (bar) 1.85351e+04 -1.84836e+06 -2.04832e+04 Step Time 118 118.00000 Step Time 119 119.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.73509e+04 1.47924e+03 2.74262e+04 4.23121e+04 1.32586e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.13637e+02 1.35913e+04 1.67320e+05 2.00520e+05 -2.38029e+06 Coul. recip. Potential Pressure (bar) 1.84060e+04 -1.85137e+06 -2.04963e+04 Step Time 120 120.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.87479e+04 1.47660e+03 2.69576e+04 4.23228e+04 1.15675e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.03241e+02 1.36009e+04 1.67304e+05 1.99462e+05 -2.38157e+06 Coul. recip. Potential Pressure (bar) 1.82822e+04 -1.85306e+06 -2.05102e+04 Step Time 121 121.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.67896e+04 1.47388e+03 2.75409e+04 4.22958e+04 1.95869e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.33744e+02 1.35723e+04 1.67299e+05 2.00051e+05 -2.38301e+06 Coul. recip. Potential Pressure (bar) 1.81399e+04 -1.85472e+06 -2.05244e+04 Step Time 122 122.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.81015e+04 1.47276e+03 2.66453e+04 4.23205e+04 9.93577e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.13167e+02 1.36477e+04 1.67291e+05 1.98359e+05 -2.38352e+06 Coul. recip. Potential Pressure (bar) 1.80885e+04 -1.85741e+06 -2.05308e+04 Step Time 123 123.00000 Step Time 124 124.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.50578e+04 1.47144e+03 2.70007e+04 4.22912e+04 1.00569e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.16629e+02 1.35824e+04 1.67287e+05 1.98159e+05 -2.38424e+06 Coul. recip. Potential Pressure (bar) 1.80196e+04 -1.86118e+06 -2.05373e+04 Step Time 125 125.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.38379e+04 1.46393e+03 2.67532e+04 4.22699e+04 1.32963e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.54960e+02 1.35731e+04 1.67256e+05 1.96298e+05 -2.38808e+06 Coul. recip. Potential Pressure (bar) 1.76338e+04 -1.86852e+06 -2.05768e+04 Step Time 126 126.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.28330e+04 1.46066e+03 2.67344e+04 4.23262e+04 1.85426e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.43255e+02 1.35054e+04 1.67239e+05 1.96024e+05 -2.38993e+06 Coul. recip. Potential Pressure (bar) 1.74652e+04 -1.87134e+06 -2.05961e+04 Step Time 127 127.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.38894e+04 1.45949e+03 2.63527e+04 4.23092e+04 1.36612e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.44902e+02 1.36140e+04 1.67238e+05 1.94963e+05 -2.39049e+06 Coul. recip. Potential Pressure (bar) 1.74060e+04 -1.87274e+06 -2.06029e+04 Step Time 128 128.00000 Step Time 129 129.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.17434e+04 1.45846e+03 2.65897e+04 4.22821e+04 1.12406e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.43080e+02 1.35545e+04 1.67233e+05 1.94515e+05 -2.39110e+06 Coul. recip. Potential Pressure (bar) 1.73466e+04 -1.87610e+06 -2.06083e+04 Step Time 130 130.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.13672e+04 1.45584e+03 2.64978e+04 4.22836e+04 1.11053e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.68384e+02 1.35497e+04 1.67221e+05 1.94862e+05 -2.39254e+06 Coul. recip. Potential Pressure (bar) 1.72242e+04 -1.87783e+06 -2.06232e+04 Step Time 131 131.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.09479e+04 1.45489e+03 2.65085e+04 4.23277e+04 1.18145e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.72197e+02 1.35689e+04 1.67221e+05 1.93641e+05 -2.39311e+06 Coul. recip. Potential Pressure (bar) 1.71610e+04 -1.87997e+06 -2.06288e+04 Step Time 132 132.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.13859e+04 1.45243e+03 2.63426e+04 4.22841e+04 1.99675e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.63470e+02 1.35413e+04 1.67212e+05 1.93900e+05 -2.39449e+06 Coul. recip. Potential Pressure (bar) 1.70419e+04 -1.88020e+06 -2.06435e+04 Step Time 133 133.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.11496e+04 1.45138e+03 2.63246e+04 4.23053e+04 1.51505e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.75765e+02 1.35510e+04 1.67206e+05 1.92632e+05 -2.39511e+06 Coul. recip. Potential Pressure (bar) 1.69656e+04 -1.88289e+06 -2.06499e+04 Step Time 134 134.00000 Step Time 135 135.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.02193e+04 1.45038e+03 2.62475e+04 4.23105e+04 9.30100e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.54706e+02 1.35458e+04 1.67201e+05 1.92172e+05 -2.39569e+06 Coul. recip. Potential Pressure (bar) 1.69240e+04 -1.88555e+06 -2.06557e+04 Step Time 136 136.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.89877e+04 1.44858e+03 2.64015e+04 4.22689e+04 9.79170e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.84358e+02 1.35193e+04 1.67199e+05 1.92541e+05 -2.39679e+06 Coul. recip. Potential Pressure (bar) 1.68252e+04 -1.88750e+06 -2.06668e+04 Step Time 137 137.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.96936e+04 1.44739e+03 2.62034e+04 4.22944e+04 9.15979e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.79735e+02 1.35843e+04 1.67190e+05 1.91304e+05 -2.39748e+06 Coul. recip. Potential Pressure (bar) 1.67604e+04 -1.88897e+06 -2.06741e+04 Step Time 138 138.00000 Step Time 139 139.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.77356e+04 1.44642e+03 2.62446e+04 4.22709e+04 9.52232e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.83394e+02 1.35359e+04 1.67186e+05 1.91203e+05 -2.39809e+06 Coul. recip. Potential Pressure (bar) 1.67041e+04 -1.89169e+06 -2.06802e+04 Step Time 140 140.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.86764e+04 1.44059e+03 2.60882e+04 4.22734e+04 1.96635e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.81809e+02 1.35126e+04 1.67166e+05 1.89743e+05 -2.40165e+06 Coul. recip. Potential Pressure (bar) 1.63897e+04 -1.89527e+06 -2.07173e+04 Step Time 141 141.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.68254e+04 1.43969e+03 2.59082e+04 4.22391e+04 2.31265e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.93244e+02 1.34971e+04 1.67161e+05 1.89628e+05 -2.40228e+06 Coul. recip. Potential Pressure (bar) 1.63159e+04 -1.89784e+06 -2.07236e+04 Step Time 142 142.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.79370e+04 1.43877e+03 2.59209e+04 4.22756e+04 1.58602e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.89749e+02 1.35226e+04 1.67155e+05 1.88991e+05 -2.40288e+06 Coul. recip. Potential Pressure (bar) 1.62718e+04 -1.89867e+06 -2.07297e+04 Step Time 143 143.00000 Step Time 144 144.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.57138e+04 1.43824e+03 2.59026e+04 4.22501e+04 1.23854e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -8.97914e+02 1.35154e+04 1.67154e+05 1.88651e+05 -2.40325e+06 Coul. recip. Potential Pressure (bar) 1.62321e+04 -1.90206e+06 -2.07334e+04 Step Time 145 145.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.47584e+04 1.43588e+03 2.57344e+04 4.22487e+04 1.09232e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.32834e+02 1.34878e+04 1.67144e+05 1.89071e+05 -2.40486e+06 Coul. recip. Potential Pressure (bar) 1.61003e+04 -1.90472e+06 -2.07500e+04 Step Time 146 146.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.50775e+04 1.43483e+03 2.58433e+04 4.22800e+04 1.02380e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.12930e+02 1.35476e+04 1.67145e+05 1.87755e+05 -2.40559e+06 Coul. recip. Potential Pressure (bar) 1.60259e+04 -1.90637e+06 -2.07574e+04 Step Time 147 147.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.53096e+04 1.43323e+03 2.54937e+04 4.22622e+04 1.90888e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.08448e+02 1.34735e+04 1.67136e+05 1.88015e+05 -2.40680e+06 Coul. recip. Potential Pressure (bar) 1.59325e+04 -1.90674e+06 -2.07702e+04 Step Time 148 148.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.52015e+04 1.43223e+03 2.57405e+04 4.22567e+04 1.07812e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.18846e+02 1.35044e+04 1.67130e+05 1.87048e+05 -2.40747e+06 Coul. recip. Potential Pressure (bar) 1.58570e+04 -1.90914e+06 -2.07769e+04 Step Time 149 149.00000 Step Time 150 150.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.43622e+04 1.43170e+03 2.55459e+04 4.22686e+04 1.06526e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.22122e+02 1.34958e+04 1.67126e+05 1.86692e+05 -2.40791e+06 Coul. recip. Potential Pressure (bar) 1.58285e+04 -1.91101e+06 -2.07813e+04 Step Time 151 151.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.38151e+04 1.42975e+03 2.56412e+04 4.22392e+04 1.68969e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.33537e+02 1.34752e+04 1.67128e+05 1.87162e+05 -2.40938e+06 Coul. recip. Potential Pressure (bar) 1.57034e+04 -1.91203e+06 -2.07963e+04 Step Time 152 152.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.48601e+04 1.42910e+03 2.54368e+04 4.22435e+04 9.44591e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.16460e+02 1.35291e+04 1.67113e+05 1.85668e+05 -2.41001e+06 Coul. recip. Potential Pressure (bar) 1.56441e+04 -1.91406e+06 -2.08029e+04 Step Time 153 153.00000 Step Time 154 154.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.19576e+04 1.42831e+03 2.54686e+04 4.22294e+04 9.96692e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.20930e+02 1.34932e+04 1.67112e+05 1.85640e+05 -2.41053e+06 Coul. recip. Potential Pressure (bar) 1.56007e+04 -1.91752e+06 -2.08082e+04 Step Time 155 155.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.27072e+04 1.42664e+03 2.54598e+04 4.22344e+04 1.75666e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.46577e+02 1.34576e+04 1.67104e+05 1.85289e+05 -2.41288e+06 Coul. recip. Potential Pressure (bar) 1.54015e+04 -1.91899e+06 -2.08324e+04 Step Time 156 156.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.16227e+04 1.42511e+03 2.53202e+04 4.22333e+04 2.14514e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.28965e+02 1.34919e+04 1.67099e+05 1.84675e+05 -2.41345e+06 Coul. recip. Potential Pressure (bar) 1.53428e+04 -1.92102e+06 -2.08382e+04 Step Time 157 157.00000 Step Time 158 158.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.11668e+04 1.42496e+03 2.52284e+04 4.22369e+04 1.12148e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.34102e+02 1.34693e+04 1.67097e+05 1.84214e+05 -2.41377e+06 Coul. recip. Potential Pressure (bar) 1.53202e+04 -1.92342e+06 -2.08414e+04 Step Time 159 159.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.02752e+04 1.42358e+03 2.53311e+04 4.22151e+04 9.30402e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.38855e+02 1.34685e+04 1.67096e+05 1.84321e+05 -2.41460e+06 Coul. recip. Potential Pressure (bar) 1.52518e+04 -1.92522e+06 -2.08498e+04 Step Time 160 160.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 4.11538e+04 1.42413e+03 2.51308e+04 4.22330e+04 1.04617e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.63131e+02 1.34577e+04 1.67089e+05 1.83711e+05 -2.41535e+06 Coul. recip. Potential Pressure (bar) 1.51917e+04 -1.92587e+06 -2.08575e+04 Step Time 161 161.00000 Step Time 162 162.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.95285e+04 1.42259e+03 2.51238e+04 4.22175e+04 9.69087e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.33794e+02 1.34728e+04 1.67088e+05 1.83575e+05 -2.41570e+06 Coul. recip. Potential Pressure (bar) 1.51596e+04 -1.92808e+06 -2.08612e+04 Step Time 163 163.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.95976e+04 1.42365e+03 2.49750e+04 4.22251e+04 1.82854e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.53778e+02 1.34088e+04 1.67085e+05 1.83397e+05 -2.41743e+06 Coul. recip. Potential Pressure (bar) 1.50123e+04 -1.92943e+06 -2.08787e+04 Step Time 164 164.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.92598e+04 1.42129e+03 2.47981e+04 4.22066e+04 1.18568e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.43595e+02 1.34835e+04 1.67080e+05 1.82742e+05 -2.41786e+06 Coul. recip. Potential Pressure (bar) 1.49759e+04 -1.93165e+06 -2.08834e+04 Step Time 165 165.00000 Step Time 166 166.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.86739e+04 1.42270e+03 2.49246e+04 4.22075e+04 9.26597e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.41006e+02 1.34179e+04 1.67078e+05 1.82557e+05 -2.41837e+06 Coul. recip. Potential Pressure (bar) 1.49380e+04 -1.93317e+06 -2.08884e+04 Step Time 167 167.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.82364e+04 1.42511e+03 2.48782e+04 4.21884e+04 9.61109e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.59445e+02 1.35312e+04 1.67076e+05 1.82519e+05 -2.41923e+06 Coul. recip. Potential Pressure (bar) 1.48630e+04 -1.93451e+06 -2.08972e+04 Step Time 168 168.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.85907e+04 1.44232e+03 2.48214e+04 4.22171e+04 9.42935e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.70738e+02 1.33601e+04 1.67070e+05 1.81994e+05 -2.41981e+06 Coul. recip. Potential Pressure (bar) 1.48193e+04 -1.93552e+06 -2.09031e+04 Step Time 169 169.00000 Step Time 170 170.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.75074e+04 1.42877e+03 2.47946e+04 4.21957e+04 9.53326e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.55118e+02 1.35037e+04 1.67070e+05 1.81922e+05 -2.42021e+06 Coul. recip. Potential Pressure (bar) 1.47829e+04 -1.93701e+06 -2.09072e+04 Step Time 171 171.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.88847e+04 1.57909e+03 2.46992e+04 4.22166e+04 1.27762e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.64208e+02 1.32753e+04 1.67066e+05 1.81416e+05 -2.42163e+06 Coul. recip. Potential Pressure (bar) 1.46678e+04 -1.93751e+06 -2.09215e+04 Step Time 172 172.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.72155e+04 1.48725e+03 2.46875e+04 4.21857e+04 1.06638e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.65856e+02 1.36352e+04 1.67062e+05 1.81263e+05 -2.42202e+06 Coul. recip. Potential Pressure (bar) 1.46304e+04 -1.93975e+06 -2.09257e+04 Step Time 173 173.00000 Step Time 174 174.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.69572e+04 1.45772e+03 2.46041e+04 4.21875e+04 9.26825e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.59023e+02 1.33275e+04 1.67060e+05 1.81101e+05 -2.42236e+06 Coul. recip. Potential Pressure (bar) 1.46073e+04 -1.94109e+06 -2.09290e+04 Step Time 175 175.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.67449e+04 1.50315e+03 2.46248e+04 4.21788e+04 1.06443e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.75050e+02 1.39347e+04 1.67060e+05 1.80953e+05 -2.42330e+06 Coul. recip. Potential Pressure (bar) 1.45278e+04 -1.94168e+06 -2.09387e+04 Step Time 176 176.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.65986e+04 1.50732e+03 2.45168e+04 4.21811e+04 9.30297e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.61946e+02 1.32786e+04 1.67055e+05 1.80683e+05 -2.42362e+06 Coul. recip. Potential Pressure (bar) 1.45049e+04 -1.94333e+06 -2.09419e+04 Step Time 177 177.00000 Step Time 178 178.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.59569e+04 1.46890e+03 2.45120e+04 4.21739e+04 9.29105e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.69708e+02 1.34763e+04 1.67056e+05 1.80558e+05 -2.42403e+06 Coul. recip. Potential Pressure (bar) 1.44699e+04 -1.94440e+06 -2.09461e+04 Step Time 179 179.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.63565e+04 1.51151e+03 2.44450e+04 4.21645e+04 9.33332e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.65289e+02 1.32732e+04 1.67052e+05 1.80292e+05 -2.42474e+06 Coul. recip. Potential Pressure (bar) 1.44133e+04 -1.94527e+06 -2.09533e+04 Step Time 180 180.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.56113e+04 1.47085e+03 2.44199e+04 4.21708e+04 9.38105e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.77412e+02 1.35677e+04 1.67050e+05 1.80167e+05 -2.42515e+06 Coul. recip. Potential Pressure (bar) 1.43783e+04 -1.94635e+06 -2.09575e+04 Step Time 181 181.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.63967e+04 1.56855e+03 2.43502e+04 4.21593e+04 9.57597e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.69582e+02 1.32456e+04 1.67048e+05 1.79952e+05 -2.42578e+06 Coul. recip. Potential Pressure (bar) 1.43304e+04 -1.94674e+06 -2.09638e+04 Step Time 182 182.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.55429e+04 1.52973e+03 2.43152e+04 4.21630e+04 9.38533e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.72066e+02 1.37193e+04 1.67046e+05 1.79807e+05 -2.42621e+06 Coul. recip. Potential Pressure (bar) 1.42922e+04 -1.94783e+06 -2.09684e+04 Step Time 183 183.00000 Step Time 184 184.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.50918e+04 1.47314e+03 2.43034e+04 4.21550e+04 9.23516e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.71200e+02 1.33010e+04 1.67045e+05 1.79712e+05 -2.42649e+06 Coul. recip. Potential Pressure (bar) 1.42713e+04 -1.94918e+06 -2.09711e+04 Step Time 185 185.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.51610e+04 1.50447e+03 2.42576e+04 4.21648e+04 9.34196e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.90590e+02 1.42834e+04 1.67042e+05 1.79278e+05 -2.42776e+06 Coul. recip. Potential Pressure (bar) 1.41683e+04 -1.94995e+06 -2.09840e+04 Step Time 186 186.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.46791e+04 1.51986e+03 2.42059e+04 4.21483e+04 9.20335e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.78750e+02 1.32522e+04 1.67038e+05 1.79207e+05 -2.42800e+06 Coul. recip. Potential Pressure (bar) 1.41500e+04 -1.95186e+06 -2.09864e+04 Step Time 187 187.00000 Step Time 188 188.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.42765e+04 1.48486e+03 2.41705e+04 4.21502e+04 9.27481e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.85130e+02 1.34965e+04 1.67040e+05 1.79040e+05 -2.42849e+06 Coul. recip. Potential Pressure (bar) 1.41103e+04 -1.95278e+06 -2.09914e+04 Step Time 189 189.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.45632e+04 1.51675e+03 2.41271e+04 4.21426e+04 9.23504e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.79394e+02 1.32449e+04 1.67035e+05 1.78875e+05 -2.42901e+06 Coul. recip. Potential Pressure (bar) 1.40704e+04 -1.95349e+06 -2.09966e+04 Step Time 190 190.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.40611e+04 1.49588e+03 2.40980e+04 4.21482e+04 9.36418e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.92369e+02 1.35919e+04 1.67035e+05 1.78727e+05 -2.42945e+06 Coul. recip. Potential Pressure (bar) 1.40334e+04 -1.95432e+06 -2.10012e+04 Step Time 191 191.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.46913e+04 1.57390e+03 2.40447e+04 4.21374e+04 9.33358e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.81691e+02 1.32166e+04 1.67032e+05 1.78571e+05 -2.42995e+06 Coul. recip. Potential Pressure (bar) 1.39961e+04 -1.95474e+06 -2.10061e+04 Step Time 192 192.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.41555e+04 1.56535e+03 2.40185e+04 4.21443e+04 9.39990e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.92305e+02 1.37882e+04 1.67031e+05 1.78420e+05 -2.43041e+06 Coul. recip. Potential Pressure (bar) 1.39575e+04 -1.95538e+06 -2.10109e+04 Step Time 193 193.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.51396e+04 1.71554e+03 2.39801e+04 4.21330e+04 9.25221e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.85438e+02 1.31841e+04 1.67028e+05 1.78281e+05 -2.43087e+06 Coul. recip. Potential Pressure (bar) 1.39239e+04 -1.95555e+06 -2.10154e+04 Step Time 194 194.00000 Step Time 195 195.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.32074e+04 1.50316e+03 2.39702e+04 4.21337e+04 9.17963e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.90983e+02 1.33068e+04 1.67028e+05 1.78197e+05 -2.43111e+06 Coul. recip. Potential Pressure (bar) 1.39035e+04 -1.95793e+06 -2.10179e+04 Step Time 196 196.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.46118e+04 1.59586e+03 2.38323e+04 4.21261e+04 9.55937e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.98984e+02 1.33459e+04 1.67025e+05 1.77361e+05 -2.43378e+06 Coul. recip. Potential Pressure (bar) 1.36955e+04 -1.96023e+06 -2.10448e+04 Step Time 197 197.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.22391e+04 1.40678e+03 2.37394e+04 4.21183e+04 9.29950e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.98107e+02 1.38528e+04 1.67017e+05 1.77271e+05 -2.43407e+06 Coul. recip. Potential Pressure (bar) 1.36694e+04 -1.96283e+06 -2.10478e+04 Step Time 198 198.00000 Step Time 199 199.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.22615e+04 1.41808e+03 2.37411e+04 4.21136e+04 9.13794e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -9.98635e+02 1.32819e+04 1.67015e+05 1.77194e+05 -2.43434e+06 Coul. recip. Potential Pressure (bar) 1.36501e+04 -1.96374e+06 -2.10504e+04 Step Time 200 200.00000 Step Time 201 201.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.18332e+04 1.41503e+03 2.37303e+04 4.21145e+04 9.14374e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.00463e+03 1.34956e+04 1.67017e+05 1.77073e+05 -2.43473e+06 Coul. recip. Potential Pressure (bar) 1.36200e+04 -1.96452e+06 -2.10544e+04 Step Time 202 202.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.20347e+04 1.44988e+03 2.36930e+04 4.21085e+04 9.11241e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.00276e+03 1.32431e+04 1.67013e+05 1.76945e+05 -2.43517e+06 Coul. recip. Potential Pressure (bar) 1.35858e+04 -1.96519e+06 -2.10589e+04 Step Time 203 203.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.16228e+04 1.45095e+03 2.36695e+04 4.21102e+04 9.14376e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.00777e+03 1.35483e+04 1.67014e+05 1.76818e+05 -2.43559e+06 Coul. recip. Potential Pressure (bar) 1.35531e+04 -1.96590e+06 -2.10632e+04 Step Time 204 204.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.19871e+04 1.49625e+03 2.36357e+04 4.21034e+04 9.10050e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.00499e+03 1.32055e+04 1.67011e+05 1.76700e+05 -2.43602e+06 Coul. recip. Potential Pressure (bar) 1.35212e+04 -1.96646e+06 -2.10674e+04 Step Time 205 205.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.15883e+04 1.50369e+03 2.36105e+04 4.21083e+04 9.16011e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.01177e+03 1.36797e+04 1.67011e+05 1.76570e+05 -2.43645e+06 Coul. recip. Potential Pressure (bar) 1.34872e+04 -1.96699e+06 -2.10719e+04 Step Time 206 206.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.21672e+04 1.58480e+03 2.35776e+04 4.20990e+04 9.08984e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.00759e+03 1.31673e+04 1.67008e+05 1.76464e+05 -2.43685e+06 Coul. recip. Potential Pressure (bar) 1.34580e+04 -1.96742e+06 -2.10758e+04 Step Time 207 207.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.19661e+04 1.61601e+03 2.35516e+04 4.21093e+04 9.18475e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.01527e+03 1.39536e+04 1.67010e+05 1.76331e+05 -2.43730e+06 Coul. recip. Potential Pressure (bar) 1.34225e+04 -1.96744e+06 -2.10805e+04 Step Time 208 208.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.26930e+04 1.75720e+03 2.35203e+04 4.20951e+04 9.07142e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.01056e+03 1.31320e+04 1.67006e+05 1.76237e+05 -2.43767e+06 Coul. recip. Potential Pressure (bar) 1.33959e+04 -1.96794e+06 -2.10840e+04 Step Time 209 209.00000 Step Time 210 210.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.07377e+04 1.53859e+03 2.35077e+04 4.20974e+04 9.08047e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.01387e+03 1.32656e+04 1.67008e+05 1.76161e+05 -2.43790e+06 Coul. recip. Potential Pressure (bar) 1.33772e+04 -1.97032e+06 -2.10865e+04 Step Time 211 211.00000 Step Time 212 212.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.10129e+04 1.50086e+03 2.34577e+04 4.20904e+04 9.06659e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.01201e+03 1.32082e+04 1.67006e+05 1.75957e+05 -2.43864e+06 Coul. recip. Potential Pressure (bar) 1.33228e+04 -1.97118e+06 -2.10938e+04 Step Time 213 213.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.03555e+04 1.45534e+03 2.34387e+04 4.20924e+04 9.08295e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.01790e+03 1.34206e+04 1.67004e+05 1.75873e+05 -2.43894e+06 Coul. recip. Potential Pressure (bar) 1.32989e+04 -1.97211e+06 -2.10969e+04 Step Time 214 214.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.11179e+04 1.54124e+03 2.33926e+04 4.20852e+04 9.07413e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.01424e+03 1.31676e+04 1.67003e+05 1.75711e+05 -2.43955e+06 Coul. recip. Potential Pressure (bar) 1.32544e+04 -1.97238e+06 -2.11029e+04 Step Time 215 215.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.02490e+04 1.49075e+03 2.33721e+04 4.20890e+04 9.09438e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.02084e+03 1.35429e+04 1.67002e+05 1.75617e+05 -2.43988e+06 Coul. recip. Potential Pressure (bar) 1.32283e+04 -1.97340e+06 -2.11064e+04 Step Time 216 216.00000 Step Time 217 217.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.00394e+04 1.45877e+03 2.33540e+04 4.20825e+04 9.03280e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.01904e+03 1.32199e+04 1.67001e+05 1.75552e+05 -2.44013e+06 Coul. recip. Potential Pressure (bar) 1.32102e+04 -1.97433e+06 -2.11088e+04 Step Time 218 218.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.00886e+04 1.48383e+03 2.33079e+04 4.20837e+04 9.06018e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.02341e+03 1.38200e+04 1.67000e+05 1.75339e+05 -2.44091e+06 Coul. recip. Potential Pressure (bar) 1.31513e+04 -1.97475e+06 -2.11168e+04 Step Time 219 219.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.99060e+04 1.50217e+03 2.32854e+04 4.20761e+04 9.01082e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.02197e+03 1.31705e+04 1.66998e+05 1.75280e+05 -2.44117e+06 Coul. recip. Potential Pressure (bar) 1.31330e+04 -1.97594e+06 -2.11192e+04 Step Time 220 220.00000 Step Time 221 221.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.94503e+04 1.45737e+03 2.32653e+04 4.20773e+04 9.02111e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.02407e+03 1.33683e+04 1.66999e+05 1.75192e+05 -2.44148e+06 Coul. recip. Potential Pressure (bar) 1.31093e+04 -1.97669e+06 -2.11225e+04 Step Time 222 222.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.98529e+04 1.50714e+03 2.32264e+04 4.20722e+04 8.99772e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.02380e+03 1.31674e+04 1.66997e+05 1.75057e+05 -2.44203e+06 Coul. recip. Potential Pressure (bar) 1.30698e+04 -1.97720e+06 -2.11278e+04 Step Time 223 223.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.92430e+04 1.45822e+03 2.32072e+04 4.20744e+04 9.01263e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.02697e+03 1.34576e+04 1.66996e+05 1.74971e+05 -2.44234e+06 Coul. recip. Potential Pressure (bar) 1.30456e+04 -1.97802e+06 -2.11311e+04 Step Time 224 224.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 3.00029e+04 1.56227e+03 2.31700e+04 4.20681e+04 8.98734e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.02553e+03 1.31410e+04 1.66996e+05 1.74854e+05 -2.44283e+06 Coul. recip. Potential Pressure (bar) 1.30107e+04 -1.97816e+06 -2.11359e+04 Step Time 225 225.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.92724e+04 1.51012e+03 2.31506e+04 4.20728e+04 9.00991e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.02953e+03 1.36030e+04 1.66995e+05 1.74762e+05 -2.44317e+06 Coul. recip. Potential Pressure (bar) 1.29848e+04 -1.97895e+06 -2.11394e+04 Step Time 226 226.00000 Step Time 227 227.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.88806e+04 1.46578e+03 2.31336e+04 4.20658e+04 8.97597e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.02869e+03 1.31987e+04 1.66994e+05 1.74711e+05 -2.44339e+06 Coul. recip. Potential Pressure (bar) 1.29696e+04 -1.98010e+06 -2.11415e+04 Step Time 228 228.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.91118e+04 1.48535e+03 2.30701e+04 4.20671e+04 8.98763e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.03329e+03 1.41265e+04 1.66995e+05 1.74457e+05 -2.44439e+06 Coul. recip. Potential Pressure (bar) 1.28960e+04 -1.98031e+06 -2.11517e+04 Step Time 229 229.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.86689e+04 1.50970e+03 2.30527e+04 4.20588e+04 8.94826e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.03255e+03 1.31483e+04 1.66991e+05 1.74417e+05 -2.44459e+06 Coul. recip. Potential Pressure (bar) 1.28819e+04 -1.98200e+06 -2.11536e+04 Step Time 230 230.00000 Step Time 231 231.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.83268e+04 1.47065e+03 2.30270e+04 4.20605e+04 8.95835e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.03395e+03 1.33916e+04 1.66993e+05 1.74321e+05 -2.44496e+06 Coul. recip. Potential Pressure (bar) 1.28548e+04 -1.98266e+06 -2.11574e+04 Step Time 232 232.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.86465e+04 1.50980e+03 2.29988e+04 4.20559e+04 8.93470e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.03487e+03 1.31435e+04 1.66990e+05 1.74228e+05 -2.44537e+06 Coul. recip. Potential Pressure (bar) 1.28254e+04 -1.98312e+06 -2.11614e+04 Step Time 233 233.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.82150e+04 1.48008e+03 2.29752e+04 4.20582e+04 8.94882e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.03630e+03 1.34861e+04 1.66991e+05 1.74141e+05 -2.44572e+06 Coul. recip. Potential Pressure (bar) 1.28001e+04 -1.98371e+06 -2.11649e+04 Step Time 234 234.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.88437e+04 1.56575e+03 2.29475e+04 4.20525e+04 8.92087e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.03725e+03 1.31165e+04 1.66989e+05 1.74054e+05 -2.44612e+06 Coul. recip. Potential Pressure (bar) 1.27718e+04 -1.98393e+06 -2.11688e+04 Step Time 235 235.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.83839e+04 1.54325e+03 2.29230e+04 4.20575e+04 8.94332e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.03871e+03 1.36724e+04 1.66990e+05 1.73964e+05 -2.44647e+06 Coul. recip. Potential Pressure (bar) 1.27459e+04 -1.98434e+06 -2.11725e+04 Step Time 236 236.00000 Step Time 237 237.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.77479e+04 1.47569e+03 2.29105e+04 4.20502e+04 8.91847e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.03921e+03 1.31792e+04 1.66989e+05 1.73923e+05 -2.44666e+06 Coul. recip. Potential Pressure (bar) 1.27329e+04 -1.98580e+06 -2.11743e+04 Step Time 238 238.00000 Step Time 239 239.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.75206e+04 1.41972e+03 2.28577e+04 4.20485e+04 8.91907e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.04185e+03 1.35343e+04 1.66990e+05 1.73744e+05 -2.44742e+06 Coul. recip. Potential Pressure (bar) 1.26787e+04 -1.98678e+06 -2.11820e+04 Step Time 240 240.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.75328e+04 1.45803e+03 2.28408e+04 4.20449e+04 8.90137e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.04271e+03 1.31686e+04 1.66987e+05 1.73693e+05 -2.44767e+06 Coul. recip. Potential Pressure (bar) 1.26610e+04 -1.98744e+06 -2.11844e+04 Step Time 241 241.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.74018e+04 1.45591e+03 2.28058e+04 4.20459e+04 8.91459e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.04465e+03 1.35377e+04 1.66987e+05 1.73577e+05 -2.44816e+06 Coul. recip. Potential Pressure (bar) 1.26260e+04 -1.98788e+06 -2.11894e+04 Step Time 242 242.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.74815e+04 1.48528e+03 2.27866e+04 4.20408e+04 8.89466e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.04586e+03 1.31336e+04 1.66986e+05 1.73521e+05 -2.44844e+06 Coul. recip. Potential Pressure (bar) 1.26066e+04 -1.98856e+06 -2.11921e+04 Step Time 243 243.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.74628e+04 1.50086e+03 2.27524e+04 4.20439e+04 8.92528e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.04919e+03 1.36920e+04 1.66987e+05 1.73416e+05 -2.44889e+06 Coul. recip. Potential Pressure (bar) 1.25746e+04 -1.98862e+06 -2.11967e+04 Step Time 244 244.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.76191e+04 1.55670e+03 2.27308e+04 4.20365e+04 8.91337e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.05320e+03 1.30927e+04 1.66985e+05 1.73363e+05 -2.44918e+06 Coul. recip. Potential Pressure (bar) 1.25552e+04 -1.98940e+06 -2.11994e+04 Step Time 245 245.00000 Step Time 246 246.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.68058e+04 1.46779e+03 2.27129e+04 4.20376e+04 8.93345e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.05556e+03 1.32548e+04 1.66986e+05 1.73309e+05 -2.44939e+06 Coul. recip. Potential Pressure (bar) 1.25396e+04 -1.99044e+06 -2.12017e+04 Step Time 247 247.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.77127e+04 1.56467e+03 2.26564e+04 4.20338e+04 8.88603e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.05385e+03 1.31098e+04 1.66986e+05 1.73131e+05 -2.45024e+06 Coul. recip. Potential Pressure (bar) 1.24805e+04 -1.99073e+06 -2.12100e+04 Step Time 248 248.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.65078e+04 1.43778e+03 2.26339e+04 4.20354e+04 8.95664e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.06056e+03 1.33881e+04 1.66984e+05 1.73078e+05 -2.45047e+06 Coul. recip. Potential Pressure (bar) 1.24646e+04 -1.99210e+06 -2.12124e+04 Step Time 249 249.00000 Step Time 250 250.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.66213e+04 1.44870e+03 2.26213e+04 4.20307e+04 8.87303e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.05007e+03 1.31456e+04 1.66984e+05 1.73017e+05 -2.45077e+06 Coul. recip. Potential Pressure (bar) 1.24430e+04 -1.99262e+06 -2.12154e+04 Step Time 251 251.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.64292e+04 1.45324e+03 2.25786e+04 4.20353e+04 9.05940e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.06411e+03 1.34961e+04 1.66984e+05 1.72930e+05 -2.45116e+06 Coul. recip. Potential Pressure (bar) 1.24166e+04 -1.99300e+06 -2.12194e+04 Step Time 252 252.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.66631e+04 1.49284e+03 2.25662e+04 4.20277e+04 8.88960e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.05032e+03 1.31053e+04 1.66983e+05 1.72875e+05 -2.45147e+06 Coul. recip. Potential Pressure (bar) 1.23945e+04 -1.99352e+06 -2.12223e+04 Step Time 253 253.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.65393e+04 1.50590e+03 2.25369e+04 4.20332e+04 8.98084e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.06673e+03 1.36630e+04 1.66984e+05 1.72789e+05 -2.45185e+06 Coul. recip. Potential Pressure (bar) 1.23690e+04 -1.99360e+06 -2.12263e+04 Step Time 254 254.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.68884e+04 1.58235e+03 2.25230e+04 4.20244e+04 8.83926e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.05384e+03 1.30658e+04 1.66982e+05 1.72740e+05 -2.45215e+06 Coul. recip. Potential Pressure (bar) 1.23481e+04 -1.99416e+06 -2.12291e+04 Step Time 255 255.00000 Step Time 256 256.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.58692e+04 1.47031e+03 2.25062e+04 4.20252e+04 8.84236e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.06357e+03 1.32178e+04 1.66983e+05 1.72693e+05 -2.45234e+06 Coul. recip. Potential Pressure (bar) 1.23351e+04 -1.99542e+06 -2.12311e+04 Step Time 257 257.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.70522e+04 1.59320e+03 2.24318e+04 4.20259e+04 8.97214e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.06895e+03 1.30985e+04 1.66985e+05 1.72489e+05 -2.45339e+06 Coul. recip. Potential Pressure (bar) 1.22645e+04 -1.99562e+06 -2.12415e+04 Step Time 258 258.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.54994e+04 1.42054e+03 2.24137e+04 4.20215e+04 8.84084e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.06533e+03 1.33848e+04 1.66982e+05 1.72444e+05 -2.45359e+06 Coul. recip. Potential Pressure (bar) 1.22488e+04 -1.99736e+06 -2.12436e+04 Step Time 259 259.00000 Step Time 260 260.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.57334e+04 1.44755e+03 2.23928e+04 4.20197e+04 8.89284e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.07111e+03 1.31190e+04 1.66981e+05 1.72385e+05 -2.45392e+06 Coul. recip. Potential Pressure (bar) 1.22281e+04 -1.99779e+06 -2.12468e+04 Step Time 261 261.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.54506e+04 1.45259e+03 2.23758e+04 4.20203e+04 8.85802e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.05869e+03 1.34775e+04 1.66982e+05 1.72314e+05 -2.45426e+06 Coul. recip. Potential Pressure (bar) 1.22032e+04 -1.99816e+06 -2.12503e+04 Step Time 262 262.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.58251e+04 1.50431e+03 2.23424e+04 4.20164e+04 8.86748e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.07380e+03 1.30786e+04 1.66981e+05 1.72263e+05 -2.45457e+06 Coul. recip. Potential Pressure (bar) 1.21844e+04 -1.99856e+06 -2.12533e+04 Step Time 263 263.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.56136e+04 1.51532e+03 2.23355e+04 4.20203e+04 8.85983e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.06057e+03 1.36486e+04 1.66982e+05 1.72191e+05 -2.45492e+06 Coul. recip. Potential Pressure (bar) 1.21589e+04 -1.99863e+06 -2.12568e+04 Step Time 264 264.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.61411e+04 1.60937e+03 2.22995e+04 4.20126e+04 8.80496e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.07577e+03 1.30404e+04 1.66981e+05 1.72146e+05 -2.45521e+06 Coul. recip. Potential Pressure (bar) 1.21412e+04 -1.99904e+06 -2.12596e+04 Step Time 265 265.00000 Step Time 266 266.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.49245e+04 1.47549e+03 2.22974e+04 4.20128e+04 8.76634e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.07241e+03 1.31848e+04 1.66981e+05 1.72105e+05 -2.45539e+06 Coul. recip. Potential Pressure (bar) 1.21283e+04 -2.00048e+06 -2.12615e+04 Step Time 267 267.00000 Step Time 268 268.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.51423e+04 1.45917e+03 2.22410e+04 4.20140e+04 8.93273e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.07750e+03 1.31154e+04 1.66982e+05 1.71995e+05 -2.45600e+06 Coul. recip. Potential Pressure (bar) 1.20891e+04 -2.00115e+06 -2.12675e+04 Step Time 269 269.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.46591e+04 1.42363e+03 2.22320e+04 4.20101e+04 8.77323e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.07280e+03 1.32848e+04 1.66980e+05 1.71954e+05 -2.45622e+06 Coul. recip. Potential Pressure (bar) 1.20727e+04 -2.00180e+06 -2.12697e+04 Step Time 270 270.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.51952e+04 1.48642e+03 2.21839e+04 4.20150e+04 9.12033e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.07801e+03 1.30750e+04 1.66981e+05 1.71864e+05 -2.45674e+06 Coul. recip. Potential Pressure (bar) 1.20404e+04 -2.00207e+06 -2.12749e+04 Step Time 271 271.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.45510e+04 1.44277e+03 2.21619e+04 4.20085e+04 8.81923e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.06854e+03 1.33573e+04 1.66980e+05 1.71817e+05 -2.45699e+06 Coul. recip. Potential Pressure (bar) 1.20212e+04 -2.00283e+06 -2.12774e+04 Step Time 272 272.00000 Step Time 273 273.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.44965e+04 1.43383e+03 2.21532e+04 4.20056e+04 8.76456e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.08047e+03 1.31279e+04 1.66980e+05 1.71782e+05 -2.45720e+06 Coul. recip. Potential Pressure (bar) 1.20087e+04 -2.00342e+06 -2.12795e+04 Step Time 274 274.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.43821e+04 1.44094e+03 2.21528e+04 4.20066e+04 8.76459e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.07053e+03 1.34880e+04 1.66980e+05 1.71685e+05 -2.45773e+06 Coul. recip. Potential Pressure (bar) 1.19730e+04 -2.00381e+06 -2.12848e+04 Step Time 275 275.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.44282e+04 1.45881e+03 2.21063e+04 4.20026e+04 8.76441e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.08353e+03 1.30875e+04 1.66980e+05 1.71654e+05 -2.45795e+06 Coul. recip. Potential Pressure (bar) 1.19596e+04 -2.00448e+06 -2.12869e+04 Step Time 276 276.00000 Step Time 277 277.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.40598e+04 1.42549e+03 2.21046e+04 4.20020e+04 8.71398e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.08093e+03 1.32402e+04 1.66980e+05 1.71612e+05 -2.45817e+06 Coul. recip. Potential Pressure (bar) 1.19445e+04 -2.00501e+06 -2.12892e+04 Step Time 278 278.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.43660e+04 1.46156e+03 2.20520e+04 4.20032e+04 8.86726e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.08574e+03 1.30816e+04 1.66980e+05 1.71531e+05 -2.45868e+06 Coul. recip. Potential Pressure (bar) 1.19131e+04 -2.00549e+06 -2.12941e+04 Step Time 279 279.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.38818e+04 1.42364e+03 2.20466e+04 4.19999e+04 8.71974e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.08119e+03 1.33005e+04 1.66979e+05 1.71489e+05 -2.45890e+06 Coul. recip. Potential Pressure (bar) 1.18963e+04 -2.00610e+06 -2.12965e+04 Step Time 280 280.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.44389e+04 1.49553e+03 2.20025e+04 4.20029e+04 8.95252e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.08711e+03 1.30545e+04 1.66980e+05 1.71425e+05 -2.45933e+06 Coul. recip. Potential Pressure (bar) 1.18709e+04 -2.00625e+06 -2.13006e+04 Step Time 281 281.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.38358e+04 1.45140e+03 2.19923e+04 4.19992e+04 8.75762e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.07838e+03 1.33890e+04 1.66979e+05 1.71379e+05 -2.45958e+06 Coul. recip. Potential Pressure (bar) 1.18522e+04 -2.00691e+06 -2.13032e+04 Step Time 282 282.00000 Step Time 283 283.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.37112e+04 1.43552e+03 2.19738e+04 4.19961e+04 8.71774e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.08810e+03 1.31129e+04 1.66979e+05 1.71351e+05 -2.45977e+06 Coul. recip. Potential Pressure (bar) 1.18416e+04 -2.00758e+06 -2.13050e+04 Step Time 284 284.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.36836e+04 1.44444e+03 2.19752e+04 4.19982e+04 8.77327e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.07667e+03 1.35904e+04 1.66980e+05 1.71243e+05 -2.46041e+06 Coul. recip. Potential Pressure (bar) 1.17991e+04 -2.00790e+06 -2.13114e+04 Step Time 285 285.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.36188e+04 1.46157e+03 2.19219e+04 4.19928e+04 8.71504e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.09149e+03 1.30680e+04 1.66979e+05 1.71219e+05 -2.46061e+06 Coul. recip. Potential Pressure (bar) 1.17877e+04 -2.00878e+06 -2.13133e+04 Step Time 286 286.00000 Step Time 287 287.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.32854e+04 1.43006e+03 2.19205e+04 4.19922e+04 8.66552e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.08925e+03 1.32496e+04 1.66980e+05 1.71177e+05 -2.46085e+06 Coul. recip. Potential Pressure (bar) 1.17715e+04 -2.00927e+06 -2.13157e+04 Step Time 288 288.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.35870e+04 1.46480e+03 2.18748e+04 4.19933e+04 8.80947e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.09378e+03 1.30612e+04 1.66980e+05 1.71122e+05 -2.46123e+06 Coul. recip. Potential Pressure (bar) 1.17478e+04 -2.00962e+06 -2.13195e+04 Step Time 289 289.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.31683e+04 1.43315e+03 2.18732e+04 4.19915e+04 8.70767e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.08957e+03 1.33176e+04 1.66979e+05 1.71079e+05 -2.46148e+06 Coul. recip. Potential Pressure (bar) 1.17312e+04 -2.01013e+06 -2.13220e+04 Step Time 290 290.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.36983e+04 1.50091e+03 2.18259e+04 4.19952e+04 8.98934e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.09582e+03 1.30340e+04 1.66980e+05 1.71032e+05 -2.46184e+06 Coul. recip. Potential Pressure (bar) 1.17095e+04 -2.01026e+06 -2.13255e+04 Step Time 291 291.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.32002e+04 1.46729e+03 2.18260e+04 4.19934e+04 8.85033e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.08856e+03 1.34272e+04 1.66979e+05 1.70986e+05 -2.46210e+06 Coul. recip. Potential Pressure (bar) 1.16922e+04 -2.01073e+06 -2.13281e+04 Step Time 292 292.00000 Step Time 293 293.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.29573e+04 1.44001e+03 2.18045e+04 4.19868e+04 8.65974e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.09568e+03 1.30982e+04 1.66979e+05 1.70965e+05 -2.46226e+06 Coul. recip. Potential Pressure (bar) 1.16823e+04 -2.01158e+06 -2.13297e+04 Step Time 294 294.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.30309e+04 1.44219e+03 2.17883e+04 4.19911e+04 8.90731e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.08526e+03 1.37879e+04 1.66981e+05 1.70838e+05 -2.46313e+06 Coul. recip. Potential Pressure (bar) 1.16271e+04 -2.01184e+06 -2.13384e+04 Step Time 295 295.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.28076e+04 1.46445e+03 2.17364e+04 4.19831e+04 8.68989e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.09945e+03 1.30502e+04 1.66979e+05 1.70818e+05 -2.46329e+06 Coul. recip. Potential Pressure (bar) 1.16175e+04 -2.01307e+06 -2.13399e+04 Step Time 296 296.00000 Step Time 297 297.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.25344e+04 1.43681e+03 2.17313e+04 4.19831e+04 8.66513e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.09682e+03 1.32677e+04 1.66980e+05 1.70773e+05 -2.46357e+06 Coul. recip. Potential Pressure (bar) 1.15997e+04 -2.01350e+06 -2.13427e+04 Step Time 298 298.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.27973e+04 1.46720e+03 2.16874e+04 4.19853e+04 8.83813e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.10160e+03 1.30416e+04 1.66980e+05 1.70735e+05 -2.46388e+06 Coul. recip. Potential Pressure (bar) 1.15808e+04 -2.01382e+06 -2.13457e+04 Step Time 299 299.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.24754e+04 1.44556e+03 2.16870e+04 4.19842e+04 8.78782e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.09665e+03 1.33418e+04 1.66980e+05 1.70692e+05 -2.46415e+06 Coul. recip. Potential Pressure (bar) 1.15638e+04 -2.01420e+06 -2.13484e+04 Step Time 300 300.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.29394e+04 1.50525e+03 2.16382e+04 4.19875e+04 9.02736e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.10347e+03 1.30131e+04 1.66980e+05 1.70658e+05 -2.46445e+06 Coul. recip. Potential Pressure (bar) 1.15452e+04 -2.01439e+06 -2.13514e+04 Step Time 301 301.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.25929e+04 1.48767e+03 2.16424e+04 4.19860e+04 8.91734e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.09689e+03 1.34769e+04 1.66980e+05 1.70613e+05 -2.46473e+06 Coul. recip. Potential Pressure (bar) 1.15282e+04 -2.01463e+06 -2.13542e+04 Step Time 302 302.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.33011e+04 1.59663e+03 2.15938e+04 4.19857e+04 9.01371e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.10508e+03 1.29802e+04 1.66980e+05 1.70586e+05 -2.46502e+06 Coul. recip. Potential Pressure (bar) 1.15104e+04 -2.01469e+06 -2.13569e+04 Step Time 303 303.00000 Step Time 304 304.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.20708e+04 1.45759e+03 2.16040e+04 4.19756e+04 8.58007e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.10394e+03 1.31110e+04 1.66980e+05 1.70558e+05 -2.46516e+06 Coul. recip. Potential Pressure (bar) 1.15015e+04 -2.01615e+06 -2.13584e+04 Step Time 305 305.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.32609e+04 1.53599e+03 2.15342e+04 4.19772e+04 8.69167e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.10935e+03 1.30889e+04 1.66986e+05 1.70356e+05 -2.46689e+06 Coul. recip. Potential Pressure (bar) 1.13953e+04 -2.01700e+06 -2.13754e+04 Step Time 306 306.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.15120e+04 1.36106e+03 2.14885e+04 4.19724e+04 8.66939e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.10961e+03 1.34153e+04 1.66981e+05 1.70313e+05 -2.46705e+06 Coul. recip. Potential Pressure (bar) 1.13859e+04 -2.01887e+06 -2.13771e+04 Step Time 307 307.00000 Step Time 308 308.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.18157e+04 1.41109e+03 2.14608e+04 4.19718e+04 8.71741e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.11128e+03 1.30495e+04 1.66980e+05 1.70289e+05 -2.46730e+06 Coul. recip. Potential Pressure (bar) 1.13699e+04 -2.01919e+06 -2.13795e+04 Step Time 309 309.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.16044e+04 1.43993e+03 2.14432e+04 4.19739e+04 8.88421e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.10706e+03 1.34771e+04 1.66981e+05 1.70247e+05 -2.46761e+06 Coul. recip. Potential Pressure (bar) 1.13528e+04 -2.01930e+06 -2.13826e+04 Step Time 310 310.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.18800e+04 1.48020e+03 2.14124e+04 4.19706e+04 8.77818e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.11288e+03 1.29992e+04 1.66980e+05 1.70228e+05 -2.46784e+06 Coul. recip. Potential Pressure (bar) 1.13379e+04 -2.01978e+06 -2.13848e+04 Step Time 311 311.00000 Step Time 312 312.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.12673e+04 1.42814e+03 2.14140e+04 4.19646e+04 8.53663e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.11226e+03 1.31484e+04 1.66981e+05 1.70203e+05 -2.46799e+06 Coul. recip. Potential Pressure (bar) 1.13287e+04 -2.02052e+06 -2.13864e+04 Step Time 313 313.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.19570e+04 1.49847e+03 2.13551e+04 4.19724e+04 9.01691e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.11593e+03 1.30009e+04 1.66982e+05 1.70131e+05 -2.46872e+06 Coul. recip. Potential Pressure (bar) 1.12847e+04 -2.02075e+06 -2.13935e+04 Step Time 314 314.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.10384e+04 1.41474e+03 2.13519e+04 4.19622e+04 8.57466e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.11464e+03 1.32314e+04 1.66980e+05 1.70101e+05 -2.46889e+06 Coul. recip. Potential Pressure (bar) 1.12753e+04 -2.02179e+06 -2.13952e+04 Step Time 315 315.00000 Step Time 316 316.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.11792e+04 1.42647e+03 2.13292e+04 4.19625e+04 8.62661e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.11685e+03 1.30404e+04 1.66981e+05 1.70078e+05 -2.46915e+06 Coul. recip. Potential Pressure (bar) 1.12596e+04 -2.02214e+06 -2.13977e+04 Step Time 317 317.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.09648e+04 1.42496e+03 2.13179e+04 4.19623e+04 8.67716e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.11425e+03 1.33041e+04 1.66981e+05 1.70042e+05 -2.46943e+06 Coul. recip. Potential Pressure (bar) 1.12433e+04 -2.02244e+06 -2.14006e+04 Step Time 318 318.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.12267e+04 1.45638e+03 2.12839e+04 4.19635e+04 8.76255e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.11841e+03 1.30049e+04 1.66981e+05 1.70022e+05 -2.46968e+06 Coul. recip. Potential Pressure (bar) 1.12278e+04 -2.02276e+06 -2.14030e+04 Step Time 319 319.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.10160e+04 1.45669e+03 2.12790e+04 4.19637e+04 8.83635e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.11368e+03 1.34143e+04 1.66981e+05 1.69984e+05 -2.46996e+06 Coul. recip. Potential Pressure (bar) 1.12119e+04 -2.02289e+06 -2.14058e+04 Step Time 320 320.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.14252e+04 1.51759e+03 2.12391e+04 4.19632e+04 8.83654e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.11992e+03 1.29672e+04 1.66981e+05 1.69969e+05 -2.47021e+06 Coul. recip. Potential Pressure (bar) 1.11966e+04 -2.02319e+06 -2.14082e+04 Step Time 321 321.00000 Step Time 322 322.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.06383e+04 1.43624e+03 2.12457e+04 4.19544e+04 8.49019e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.11939e+03 1.31074e+04 1.66981e+05 1.69947e+05 -2.47035e+06 Coul. recip. Potential Pressure (bar) 1.11886e+04 -2.02413e+06 -2.14096e+04 Step Time 323 323.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.14419e+04 1.51126e+03 2.11836e+04 4.19568e+04 8.71043e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.12331e+03 1.29983e+04 1.66985e+05 1.69857e+05 -2.47139e+06 Coul. recip. Potential Pressure (bar) 1.11277e+04 -2.02459e+06 -2.14198e+04 Step Time 324 324.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.03033e+04 1.39426e+03 2.11727e+04 4.19509e+04 8.53331e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.12236e+03 1.32396e+04 1.66981e+05 1.69827e+05 -2.47154e+06 Coul. recip. Potential Pressure (bar) 1.11190e+04 -2.02582e+06 -2.14213e+04 Step Time 325 325.00000 Step Time 326 326.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.05480e+04 1.42368e+03 2.11404e+04 4.19526e+04 8.65273e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.12429e+03 1.30159e+04 1.66982e+05 1.69805e+05 -2.47182e+06 Coul. recip. Potential Pressure (bar) 1.11022e+04 -2.02611e+06 -2.14241e+04 Step Time 327 327.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.02639e+04 1.42101e+03 2.11333e+04 4.19507e+04 8.65770e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.12150e+03 1.32919e+04 1.66982e+05 1.69777e+05 -2.47207e+06 Coul. recip. Potential Pressure (bar) 1.10885e+04 -2.02642e+06 -2.14266e+04 Step Time 328 328.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.06317e+04 1.46506e+03 2.10941e+04 4.19541e+04 8.81687e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.12577e+03 1.29800e+04 1.66982e+05 1.69761e+05 -2.47234e+06 Coul. recip. Potential Pressure (bar) 1.10727e+04 -2.02664e+06 -2.14291e+04 Step Time 329 329.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.03455e+04 1.46082e+03 2.10943e+04 4.19517e+04 8.78892e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.12119e+03 1.34007e+04 1.66982e+05 1.69728e+05 -2.47259e+06 Coul. recip. Potential Pressure (bar) 1.10589e+04 -2.02681e+06 -2.14317e+04 Step Time 330 330.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.08927e+04 1.53820e+03 2.10517e+04 4.19528e+04 8.84304e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.12715e+03 1.29438e+04 1.66982e+05 1.69719e+05 -2.47284e+06 Coul. recip. Potential Pressure (bar) 1.10435e+04 -2.02696e+06 -2.14340e+04 Step Time 331 331.00000 Step Time 332 332.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.99567e+04 1.43931e+03 2.10605e+04 4.19426e+04 8.45281e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.12680e+03 1.30787e+04 1.66982e+05 1.69698e+05 -2.47297e+06 Coul. recip. Potential Pressure (bar) 1.10363e+04 -2.02806e+06 -2.14354e+04 Step Time 333 333.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.09388e+04 1.52084e+03 2.09955e+04 4.19399e+04 8.47336e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.13136e+03 1.30044e+04 1.66988e+05 1.69601e+05 -2.47433e+06 Coul. recip. Potential Pressure (bar) 1.09594e+04 -2.02866e+06 -2.14486e+04 Step Time 334 334.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.95246e+04 1.37137e+03 2.09740e+04 4.19369e+04 8.45596e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.13092e+03 1.32654e+04 1.66983e+05 1.69572e+05 -2.47447e+06 Coul. recip. Potential Pressure (bar) 1.09511e+04 -2.03017e+06 -2.14501e+04 Step Time 335 335.00000 Step Time 336 336.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.98483e+04 1.41805e+03 2.09402e+04 4.19365e+04 8.52513e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.13207e+03 1.29943e+04 1.66982e+05 1.69554e+05 -2.47475e+06 Coul. recip. Potential Pressure (bar) 1.09350e+04 -2.03042e+06 -2.14528e+04 Step Time 337 337.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.95266e+04 1.42084e+03 2.09318e+04 4.19352e+04 8.54026e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.13063e+03 1.32989e+04 1.66983e+05 1.69531e+05 -2.47498e+06 Coul. recip. Potential Pressure (bar) 1.09222e+04 -2.03071e+06 -2.14552e+04 Step Time 338 338.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.99418e+04 1.46981e+03 2.08968e+04 4.19375e+04 8.67004e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.13343e+03 1.29576e+04 1.66983e+05 1.69521e+05 -2.47524e+06 Coul. recip. Potential Pressure (bar) 1.09075e+04 -2.03089e+06 -2.14576e+04 Step Time 339 339.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.96574e+04 1.47089e+03 2.08941e+04 4.19370e+04 8.71447e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.12948e+03 1.34139e+04 1.66983e+05 1.69493e+05 -2.47548e+06 Coul. recip. Potential Pressure (bar) 1.08944e+04 -2.03099e+06 -2.14601e+04 Step Time 340 340.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.02575e+04 1.55398e+03 2.08513e+04 4.19383e+04 8.79591e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.13483e+03 1.29210e+04 1.66984e+05 1.69488e+05 -2.47573e+06 Coul. recip. Potential Pressure (bar) 1.08801e+04 -2.03111e+06 -2.14623e+04 Step Time 341 341.00000 Step Time 342 342.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.92250e+04 1.44481e+03 2.08599e+04 4.19281e+04 8.41356e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.13459e+03 1.30574e+04 1.66984e+05 1.69470e+05 -2.47585e+06 Coul. recip. Potential Pressure (bar) 1.08733e+04 -2.03230e+06 -2.14637e+04 Step Time 343 343.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 2.03818e+04 1.53909e+03 2.07949e+04 4.19283e+04 8.54649e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.13853e+03 1.29864e+04 1.66989e+05 1.69401e+05 -2.47710e+06 Coul. recip. Potential Pressure (bar) 1.08046e+04 -2.03255e+06 -2.14757e+04 Step Time 344 344.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.88474e+04 1.37367e+03 2.07763e+04 4.19229e+04 8.46388e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.13766e+03 1.32729e+04 1.66984e+05 1.69376e+05 -2.47723e+06 Coul. recip. Potential Pressure (bar) 1.07970e+04 -2.03417e+06 -2.14772e+04 Step Time 345 345.00000 Step Time 346 346.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.91743e+04 1.41821e+03 2.07417e+04 4.19243e+04 8.57402e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.13937e+03 1.29785e+04 1.66984e+05 1.69364e+05 -2.47748e+06 Coul. recip. Potential Pressure (bar) 1.07827e+04 -2.03439e+06 -2.14796e+04 Step Time 347 347.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.88988e+04 1.42767e+03 2.07362e+04 4.19223e+04 8.62508e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.13640e+03 1.33233e+04 1.66985e+05 1.69343e+05 -2.47772e+06 Coul. recip. Potential Pressure (bar) 1.07703e+04 -2.03459e+06 -2.14820e+04 Step Time 348 348.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.92961e+04 1.47575e+03 2.06965e+04 4.19247e+04 8.70455e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.14068e+03 1.29377e+04 1.66984e+05 1.69339e+05 -2.47795e+06 Coul. recip. Potential Pressure (bar) 1.07569e+04 -2.03481e+06 -2.14842e+04 Step Time 349 349.00000 Step Time 350 350.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.86631e+04 1.41829e+03 2.07034e+04 4.19155e+04 8.38709e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.14057e+03 1.30686e+04 1.66984e+05 1.69325e+05 -2.47808e+06 Coul. recip. Potential Pressure (bar) 1.07505e+04 -2.03555e+06 -2.14855e+04 Step Time 351 351.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.92802e+04 1.47823e+03 2.06377e+04 4.19155e+04 8.61777e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.14378e+03 1.29596e+04 1.66988e+05 1.69279e+05 -2.47913e+06 Coul. recip. Potential Pressure (bar) 1.06931e+04 -2.03618e+06 -2.14957e+04 Step Time 352 352.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.83478e+04 1.38854e+03 2.06264e+04 4.19093e+04 8.42813e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.14305e+03 1.31725e+04 1.66985e+05 1.69259e+05 -2.47927e+06 Coul. recip. Potential Pressure (bar) 1.06862e+04 -2.03719e+06 -2.14971e+04 Step Time 353 353.00000 Step Time 354 354.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.85599e+04 1.41364e+03 2.05917e+04 4.19121e+04 8.56479e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.14473e+03 1.29803e+04 1.66985e+05 1.69248e+05 -2.47953e+06 Coul. recip. Potential Pressure (bar) 1.06713e+04 -2.03746e+06 -2.14997e+04 Step Time 355 355.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.83037e+04 1.40955e+03 2.05878e+04 4.19082e+04 8.55013e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.14256e+03 1.32161e+04 1.66985e+05 1.69231e+05 -2.47975e+06 Coul. recip. Potential Pressure (bar) 1.06602e+04 -2.03774e+06 -2.15019e+04 Step Time 356 356.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.86213e+04 1.44473e+03 2.05460e+04 4.19131e+04 8.71542e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.14602e+03 1.29476e+04 1.66985e+05 1.69228e+05 -2.48000e+06 Coul. recip. Potential Pressure (bar) 1.06464e+04 -2.03794e+06 -2.15042e+04 Step Time 357 357.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.83429e+04 1.43871e+03 2.05510e+04 4.19075e+04 8.65152e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.14254e+03 1.33031e+04 1.66985e+05 1.69207e+05 -2.48022e+06 Coul. recip. Potential Pressure (bar) 1.06352e+04 -2.03813e+06 -2.15065e+04 Step Time 358 358.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.88248e+04 1.50068e+03 2.05046e+04 4.19111e+04 8.74037e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.14724e+03 1.29122e+04 1.66986e+05 1.69209e+05 -2.48046e+06 Coul. recip. Potential Pressure (bar) 1.06219e+04 -2.03826e+06 -2.15087e+04 Step Time 359 359.00000 Step Time 360 360.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.80721e+04 1.42395e+03 2.05153e+04 4.19002e+04 8.36322e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.14719e+03 1.30419e+04 1.66985e+05 1.69195e+05 -2.48057e+06 Coul. recip. Potential Pressure (bar) 1.06161e+04 -2.03913e+06 -2.15099e+04 Step Time 361 361.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.87874e+04 1.47747e+03 2.04527e+04 4.18927e+04 8.34384e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.15122e+03 1.29678e+04 1.66990e+05 1.69151e+05 -2.48194e+06 Coul. recip. Potential Pressure (bar) 1.05447e+04 -2.03999e+06 -2.15232e+04 Step Time 362 362.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.76722e+04 1.36684e+03 2.04200e+04 4.18927e+04 8.36875e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.15132e+03 1.31949e+04 1.66986e+05 1.69131e+05 -2.48206e+06 Coul. recip. Potential Pressure (bar) 1.05373e+04 -2.04117e+06 -2.15245e+04 Step Time 363 363.00000 Step Time 364 364.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.79539e+04 1.40884e+03 2.03955e+04 4.18878e+04 8.37641e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.15118e+03 1.29579e+04 1.66985e+05 1.69123e+05 -2.48233e+06 Coul. recip. Potential Pressure (bar) 1.05238e+04 -2.04141e+06 -2.15271e+04 Step Time 365 365.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.76586e+04 1.40733e+03 2.03671e+04 4.18920e+04 8.45900e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.15255e+03 1.32150e+04 1.66986e+05 1.69112e+05 -2.48254e+06 Coul. recip. Potential Pressure (bar) 1.05122e+04 -2.04170e+06 -2.15292e+04 Step Time 366 366.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.80205e+04 1.45006e+03 2.03614e+04 4.18854e+04 8.44177e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.15148e+03 1.29255e+04 1.66986e+05 1.69110e+05 -2.48278e+06 Coul. recip. Potential Pressure (bar) 1.05009e+04 -2.04185e+06 -2.15315e+04 Step Time 367 367.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.77320e+04 1.44439e+03 2.03204e+04 4.18950e+04 8.64006e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.15373e+03 1.33031e+04 1.66987e+05 1.69096e+05 -2.48300e+06 Coul. recip. Potential Pressure (bar) 1.04882e+04 -2.04202e+06 -2.15337e+04 Step Time 368 368.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.82707e+04 1.51569e+03 2.03238e+04 4.18833e+04 8.50715e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.15182e+03 1.28902e+04 1.66986e+05 1.69097e+05 -2.48322e+06 Coul. recip. Potential Pressure (bar) 1.04780e+04 -2.04208e+06 -2.15358e+04 Step Time 369 369.00000 Step Time 370 370.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.74321e+04 1.42744e+03 2.03036e+04 4.18831e+04 8.35979e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.15453e+03 1.30191e+04 1.66986e+05 1.69088e+05 -2.48334e+06 Coul. recip. Potential Pressure (bar) 1.04712e+04 -2.04305e+06 -2.15370e+04 Step Time 371 371.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.83129e+04 1.47915e+03 2.02271e+04 4.18970e+04 1.04551e+03 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.16009e+03 1.29714e+04 1.66992e+05 1.69051e+05 -2.48480e+06 Coul. recip. Potential Pressure (bar) 1.03983e+04 -2.04359e+06 -2.15512e+04 Step Time 372 372.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.70894e+04 1.35669e+03 2.01700e+04 4.18749e+04 8.32375e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.15629e+03 1.32208e+04 1.66987e+05 1.69049e+05 -2.48492e+06 Coul. recip. Potential Pressure (bar) 1.03902e+04 -2.04510e+06 -2.15525e+04 Step Time 373 373.00000 Step Time 374 374.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.73366e+04 1.40266e+03 2.01771e+04 4.18724e+04 8.37656e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.15936e+03 1.29427e+04 1.66987e+05 1.69037e+05 -2.48516e+06 Coul. recip. Potential Pressure (bar) 1.03778e+04 -2.04535e+06 -2.15548e+04 Step Time 375 375.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.70730e+04 1.40985e+03 2.01430e+04 4.18710e+04 8.38130e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.15872e+03 1.32400e+04 1.66987e+05 1.69029e+05 -2.48537e+06 Coul. recip. Potential Pressure (bar) 1.03675e+04 -2.04557e+06 -2.15569e+04 Step Time 376 376.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.74054e+04 1.45137e+03 2.01308e+04 4.18705e+04 8.40094e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.16060e+03 1.29041e+04 1.66987e+05 1.69032e+05 -2.48559e+06 Coul. recip. Potential Pressure (bar) 1.03563e+04 -2.04577e+06 -2.15589e+04 Step Time 377 377.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.71844e+04 1.45678e+03 2.01191e+04 4.18700e+04 8.42596e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.15976e+03 1.33415e+04 1.66988e+05 1.69018e+05 -2.48581e+06 Coul. recip. Potential Pressure (bar) 1.03454e+04 -2.04580e+06 -2.15612e+04 Step Time 378 378.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.76830e+04 1.52602e+03 2.00919e+04 4.18689e+04 8.44674e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.16173e+03 1.28653e+04 1.66988e+05 1.69027e+05 -2.48602e+06 Coul. recip. Potential Pressure (bar) 1.03344e+04 -2.04595e+06 -2.15632e+04 Step Time 379 379.00000 Step Time 380 380.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.68086e+04 1.43458e+03 2.00930e+04 4.18645e+04 8.33201e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.16192e+03 1.30040e+04 1.66988e+05 1.69017e+05 -2.48613e+06 Coul. recip. Potential Pressure (bar) 1.03289e+04 -2.04692e+06 -2.15643e+04 Step Time 381 381.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.78660e+04 1.52131e+03 2.00160e+04 4.18700e+04 8.61585e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.16473e+03 1.29105e+04 1.66993e+05 1.69009e+05 -2.48709e+06 Coul. recip. Potential Pressure (bar) 1.02806e+04 -2.04693e+06 -2.15737e+04 Step Time 382 382.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.65522e+04 1.37958e+03 2.00173e+04 4.18597e+04 8.34772e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.16475e+03 1.31696e+04 1.66989e+05 1.68999e+05 -2.48721e+06 Coul. recip. Potential Pressure (bar) 1.02747e+04 -2.04830e+06 -2.15749e+04 Step Time 383 383.00000 Step Time 384 384.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.68600e+04 1.41704e+03 1.99928e+04 4.18589e+04 8.39062e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.16577e+03 1.29147e+04 1.66989e+05 1.69003e+05 -2.48745e+06 Coul. recip. Potential Pressure (bar) 1.02629e+04 -2.04848e+06 -2.15772e+04 Step Time 385 385.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.65777e+04 1.41809e+03 1.99876e+04 4.18568e+04 8.39465e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.16566e+03 1.32153e+04 1.66989e+05 1.68994e+05 -2.48765e+06 Coul. recip. Potential Pressure (bar) 1.02531e+04 -2.04869e+06 -2.15792e+04 Step Time 386 386.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.69971e+04 1.46680e+03 1.99575e+04 4.18578e+04 8.44895e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.16703e+03 1.28771e+04 1.66989e+05 1.69002e+05 -2.48787e+06 Coul. recip. Potential Pressure (bar) 1.02421e+04 -2.04880e+06 -2.15813e+04 Step Time 387 387.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.67370e+04 1.46583e+03 1.99584e+04 4.18562e+04 8.47211e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.16627e+03 1.33315e+04 1.66989e+05 1.68990e+05 -2.48808e+06 Coul. recip. Potential Pressure (bar) 1.02321e+04 -2.04884e+06 -2.15834e+04 Step Time 388 388.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.73496e+04 1.55235e+03 1.99213e+04 4.18571e+04 8.52170e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.16842e+03 1.28399e+04 1.66990e+05 1.69004e+05 -2.48829e+06 Coul. recip. Potential Pressure (bar) 1.02213e+04 -2.04887e+06 -2.15854e+04 Step Time 389 389.00000 Step Time 390 390.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.63246e+04 1.44048e+03 1.99282e+04 4.18503e+04 8.33012e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.16879e+03 1.29749e+04 1.66990e+05 1.68993e+05 -2.48840e+06 Coul. recip. Potential Pressure (bar) 1.02162e+04 -2.05002e+06 -2.15865e+04 Step Time 391 391.00000 Step Time 392 392.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.65531e+04 1.41967e+03 1.98930e+04 4.18498e+04 8.36915e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.17126e+03 1.29313e+04 1.66993e+05 1.68994e+05 -2.48896e+06 Coul. recip. Potential Pressure (bar) 1.01887e+04 -2.05047e+06 -2.15920e+04 Step Time 393 393.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.61431e+04 1.39105e+03 1.98870e+04 4.18468e+04 8.33370e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.17170e+03 1.30737e+04 1.66990e+05 1.68990e+05 -2.48909e+06 Coul. recip. Potential Pressure (bar) 1.01823e+04 -2.05092e+06 -2.15933e+04 Step Time 394 394.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.66679e+04 1.45037e+03 1.98486e+04 4.18470e+04 8.43567e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.17365e+03 1.28704e+04 1.66991e+05 1.68998e+05 -2.48950e+06 Coul. recip. Potential Pressure (bar) 1.01626e+04 -2.05099e+06 -2.15972e+04 Step Time 395 395.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.60998e+04 1.41563e+03 1.98499e+04 4.18431e+04 8.36094e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.17418e+03 1.31139e+04 1.66990e+05 1.68990e+05 -2.48964e+06 Coul. recip. Potential Pressure (bar) 1.01556e+04 -2.05153e+06 -2.15987e+04 Step Time 396 396.00000 Step Time 397 397.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.61404e+04 1.41248e+03 1.98335e+04 4.18424e+04 8.34703e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.17526e+03 1.29245e+04 1.66991e+05 1.68995e+05 -2.48980e+06 Coul. recip. Potential Pressure (bar) 1.01480e+04 -2.05185e+06 -2.16002e+04 Step Time 398 398.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.60634e+04 1.41555e+03 1.98237e+04 4.18410e+04 8.38522e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.17635e+03 1.32061e+04 1.66991e+05 1.68990e+05 -2.49010e+06 Coul. recip. Potential Pressure (bar) 1.01334e+04 -2.05198e+06 -2.16032e+04 Step Time 399 399.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.61822e+04 1.43339e+03 1.98010e+04 4.18400e+04 8.36879e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.17764e+03 1.28877e+04 1.66991e+05 1.68999e+05 -2.49027e+06 Coul. recip. Potential Pressure (bar) 1.01253e+04 -2.05235e+06 -2.16047e+04 Step Time 400 400.00000 Step Time 401 401.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.58819e+04 1.40454e+03 1.98000e+04 4.18376e+04 8.33101e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.17825e+03 1.30199e+04 1.66991e+05 1.68995e+05 -2.49040e+06 Coul. recip. Potential Pressure (bar) 1.01191e+04 -2.05270e+06 -2.16061e+04 Step Time 402 402.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.61863e+04 1.43507e+03 1.97669e+04 4.18383e+04 8.39838e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.18023e+03 1.28831e+04 1.66992e+05 1.69004e+05 -2.49080e+06 Coul. recip. Potential Pressure (bar) 1.01001e+04 -2.05293e+06 -2.16099e+04 Step Time 403 403.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.57854e+04 1.40093e+03 1.97671e+04 4.18346e+04 8.33991e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.18075e+03 1.30721e+04 1.66991e+05 1.68998e+05 -2.49094e+06 Coul. recip. Potential Pressure (bar) 1.00934e+04 -2.05334e+06 -2.16113e+04 Step Time 404 404.00000 Step Time 405 405.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.58416e+04 1.40461e+03 1.97516e+04 4.18341e+04 8.33670e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.18160e+03 1.29291e+04 1.66992e+05 1.69004e+05 -2.49110e+06 Coul. recip. Potential Pressure (bar) 1.00859e+04 -2.05360e+06 -2.16128e+04 Step Time 406 406.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.57246e+04 1.40030e+03 1.97418e+04 4.18321e+04 8.35087e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.18256e+03 1.31253e+04 1.66992e+05 1.69002e+05 -2.49138e+06 Coul. recip. Potential Pressure (bar) 1.00727e+04 -2.05383e+06 -2.16156e+04 Step Time 407 407.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.58412e+04 1.41616e+03 1.97218e+04 4.18317e+04 8.34849e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.18348e+03 1.28991e+04 1.66992e+05 1.69010e+05 -2.49155e+06 Coul. recip. Potential Pressure (bar) 1.00647e+04 -2.05412e+06 -2.16172e+04 Step Time 408 408.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.57243e+04 1.41395e+03 1.97167e+04 4.18300e+04 8.37397e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.18405e+03 1.31931e+04 1.66992e+05 1.69006e+05 -2.49180e+06 Coul. recip. Potential Pressure (bar) 1.00532e+04 -2.05421e+06 -2.16197e+04 Step Time 409 409.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.59204e+04 1.44468e+03 1.96924e+04 4.18297e+04 8.36972e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.18513e+03 1.28627e+04 1.66993e+05 1.69018e+05 -2.49197e+06 Coul. recip. Potential Pressure (bar) 1.00448e+04 -2.05451e+06 -2.16213e+04 Step Time 410 410.00000 Step Time 411 411.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.55423e+04 1.40608e+03 1.96932e+04 4.18268e+04 8.31607e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.18557e+03 1.29921e+04 1.66993e+05 1.69014e+05 -2.49208e+06 Coul. recip. Potential Pressure (bar) 1.00393e+04 -2.05493e+06 -2.16225e+04 Step Time 412 412.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.59145e+04 1.44146e+03 1.96538e+04 4.18274e+04 8.38937e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.18757e+03 1.28674e+04 1.66995e+05 1.69028e+05 -2.49261e+06 Coul. recip. Potential Pressure (bar) 1.00148e+04 -2.05522e+06 -2.16276e+04 Step Time 413 413.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.54160e+04 1.39610e+03 1.96546e+04 4.18233e+04 8.31843e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.18798e+03 1.30559e+04 1.66993e+05 1.69023e+05 -2.49274e+06 Coul. recip. Potential Pressure (bar) 1.00089e+04 -2.05572e+06 -2.16289e+04 Step Time 414 414.00000 Step Time 415 415.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.55154e+04 1.40465e+03 1.96382e+04 4.18228e+04 8.32260e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.18871e+03 1.29067e+04 1.66994e+05 1.69031e+05 -2.49292e+06 Coul. recip. Potential Pressure (bar) 1.00006e+04 -2.05596e+06 -2.16306e+04 Step Time 416 416.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.53676e+04 1.39965e+03 1.96313e+04 4.18208e+04 8.32464e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.18937e+03 1.31031e+04 1.66994e+05 1.69030e+05 -2.49314e+06 Coul. recip. Potential Pressure (bar) 9.99019e+03 -2.05616e+06 -2.16328e+04 Step Time 417 417.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.55427e+04 1.42098e+03 1.96115e+04 4.18205e+04 8.33106e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.19014e+03 1.28761e+04 1.66995e+05 1.69041e+05 -2.49332e+06 Coul. recip. Potential Pressure (bar) 9.98166e+03 -2.05639e+06 -2.16346e+04 Step Time 418 418.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.53771e+04 1.41568e+03 1.96078e+04 4.18187e+04 8.33832e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.19068e+03 1.31714e+04 1.66995e+05 1.69038e+05 -2.49354e+06 Coul. recip. Potential Pressure (bar) 9.97180e+03 -2.05651e+06 -2.16368e+04 Step Time 419 419.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.56589e+04 1.45493e+03 1.95848e+04 4.18183e+04 8.34473e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.19152e+03 1.28409e+04 1.66995e+05 1.69053e+05 -2.49373e+06 Coul. recip. Potential Pressure (bar) 9.96315e+03 -2.05672e+06 -2.16385e+04 Step Time 420 420.00000 Step Time 421 421.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.52004e+04 1.40766e+03 1.95853e+04 4.18158e+04 8.29899e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.19190e+03 1.29667e+04 1.66995e+05 1.69049e+05 -2.49383e+06 Coul. recip. Potential Pressure (bar) 9.95828e+03 -2.05722e+06 -2.16396e+04 Step Time 422 422.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.56410e+04 1.44399e+03 1.95369e+04 4.18154e+04 8.35490e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.19437e+03 1.28574e+04 1.66998e+05 1.69071e+05 -2.49456e+06 Coul. recip. Potential Pressure (bar) 9.92517e+03 -2.05763e+06 -2.16466e+04 Step Time 423 423.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.50281e+04 1.38778e+03 1.95365e+04 4.18113e+04 8.29623e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.19476e+03 1.30464e+04 1.66996e+05 1.69068e+05 -2.49468e+06 Coul. recip. Potential Pressure (bar) 9.91982e+03 -2.05825e+06 -2.16478e+04 Step Time 424 424.00000 Step Time 425 425.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.51805e+04 1.40336e+03 1.95196e+04 4.18102e+04 8.30301e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.19545e+03 1.28847e+04 1.66997e+05 1.69078e+05 -2.49488e+06 Coul. recip. Potential Pressure (bar) 9.91066e+03 -2.05846e+06 -2.16497e+04 Step Time 426 426.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.49894e+04 1.39802e+03 1.95136e+04 4.18086e+04 8.29940e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.19604e+03 1.30845e+04 1.66997e+05 1.69079e+05 -2.49507e+06 Coul. recip. Potential Pressure (bar) 9.90202e+03 -2.05867e+06 -2.16516e+04 Step Time 427 427.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.52306e+04 1.42560e+03 1.94952e+04 4.18079e+04 8.30596e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.19672e+03 1.28537e+04 1.66997e+05 1.69092e+05 -2.49527e+06 Coul. recip. Potential Pressure (bar) 9.89308e+03 -2.05884e+06 -2.16535e+04 Step Time 428 428.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.50088e+04 1.41760e+03 1.94909e+04 4.18065e+04 8.30566e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.19729e+03 1.31525e+04 1.66997e+05 1.69090e+05 -2.49546e+06 Coul. recip. Potential Pressure (bar) 9.88430e+03 -2.05898e+06 -2.16555e+04 Step Time 429 429.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.53849e+04 1.46597e+03 1.94706e+04 4.18056e+04 8.31104e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.19797e+03 1.28195e+04 1.66998e+05 1.69106e+05 -2.49566e+06 Coul. recip. Potential Pressure (bar) 9.87563e+03 -2.05910e+06 -2.16573e+04 Step Time 430 430.00000 Step Time 431 431.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.48365e+04 1.40922e+03 1.94699e+04 4.18036e+04 8.28399e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.19831e+03 1.29421e+04 1.66998e+05 1.69103e+05 -2.49576e+06 Coul. recip. Potential Pressure (bar) 9.87117e+03 -2.05969e+06 -2.16583e+04 Step Time 432 432.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.53435e+04 1.43999e+03 1.94036e+04 4.18017e+04 8.31502e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.20179e+03 1.28596e+04 1.67002e+05 1.69141e+05 -2.49683e+06 Coul. recip. Potential Pressure (bar) 9.82336e+03 -2.06038e+06 -2.16687e+04 Step Time 433 433.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.45893e+04 1.37148e+03 1.94019e+04 4.17977e+04 8.27836e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.20214e+03 1.30524e+04 1.66999e+05 1.69141e+05 -2.49693e+06 Coul. recip. Potential Pressure (bar) 9.81842e+03 -2.06114e+06 -2.16698e+04 Step Time 434 434.00000 Step Time 435 435.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.48059e+04 1.39954e+03 1.93850e+04 4.17956e+04 8.28173e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.20284e+03 1.28614e+04 1.66999e+05 1.69155e+05 -2.49716e+06 Coul. recip. Potential Pressure (bar) 9.80870e+03 -2.06132e+06 -2.16719e+04 Step Time 436 436.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.45648e+04 1.39554e+03 1.93786e+04 4.17944e+04 8.28120e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.20338e+03 1.30724e+04 1.67000e+05 1.69156e+05 -2.49733e+06 Coul. recip. Potential Pressure (bar) 9.80103e+03 -2.06154e+06 -2.16737e+04 Step Time 437 437.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.48694e+04 1.42940e+03 1.93624e+04 4.17931e+04 8.28020e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.20403e+03 1.28312e+04 1.67000e+05 1.69171e+05 -2.49753e+06 Coul. recip. Potential Pressure (bar) 9.79210e+03 -2.06166e+06 -2.16756e+04 Step Time 438 438.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.45985e+04 1.42051e+03 1.93565e+04 4.17925e+04 8.28363e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.20459e+03 1.31404e+04 1.67000e+05 1.69171e+05 -2.49771e+06 Coul. recip. Potential Pressure (bar) 9.78417e+03 -2.06182e+06 -2.16774e+04 Step Time 439 439.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.50611e+04 1.47693e+03 1.93398e+04 4.17908e+04 8.27931e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.20521e+03 1.27975e+04 1.67001e+05 1.69189e+05 -2.49792e+06 Coul. recip. Potential Pressure (bar) 9.77562e+03 -2.06186e+06 -2.16793e+04 Step Time 440 440.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.47918e+04 1.46745e+03 1.93346e+04 4.17913e+04 8.28933e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.20579e+03 1.32628e+04 1.67001e+05 1.69186e+05 -2.49809e+06 Coul. recip. Potential Pressure (bar) 9.76744e+03 -2.06187e+06 -2.16812e+04 Step Time 441 441.00000 Step Time 442 442.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.44350e+04 1.42852e+03 1.93261e+04 4.17879e+04 8.26955e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.20612e+03 1.28689e+04 1.67001e+05 1.69196e+05 -2.49819e+06 Coul. recip. Potential Pressure (bar) 9.76321e+03 -2.06276e+06 -2.16821e+04 Step Time 443 443.00000 Step Time 444 444.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.43428e+04 1.38055e+03 1.92970e+04 4.17871e+04 8.27840e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.20777e+03 1.31957e+04 1.67003e+05 1.69211e+05 -2.49870e+06 Coul. recip. Potential Pressure (bar) 9.74120e+03 -2.06312e+06 -2.16870e+04 Step Time 445 445.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.43849e+04 1.41193e+03 1.92902e+04 4.17842e+04 8.26565e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.20813e+03 1.28627e+04 1.67002e+05 1.69224e+05 -2.49882e+06 Coul. recip. Potential Pressure (bar) 9.73617e+03 -2.06350e+06 -2.16882e+04 Step Time 446 446.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.43713e+04 1.41293e+03 1.92719e+04 4.17842e+04 8.27994e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.20914e+03 1.31813e+04 1.67002e+05 1.69231e+05 -2.49912e+06 Coul. recip. Potential Pressure (bar) 9.72285e+03 -2.06352e+06 -2.16912e+04 Step Time 447 447.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.44333e+04 1.43357e+03 1.92645e+04 4.17809e+04 8.26395e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.20957e+03 1.28237e+04 1.67003e+05 1.69246e+05 -2.49926e+06 Coul. recip. Potential Pressure (bar) 9.71717e+03 -2.06394e+06 -2.16925e+04 Step Time 448 448.00000 Step Time 449 449.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.41646e+04 1.40371e+03 1.92566e+04 4.17810e+04 8.27194e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21001e+03 1.29657e+04 1.67003e+05 1.69247e+05 -2.49939e+06 Coul. recip. Potential Pressure (bar) 9.71147e+03 -2.06424e+06 -2.16938e+04 Step Time 450 450.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.44546e+04 1.43405e+03 1.92397e+04 4.17789e+04 8.26256e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21098e+03 1.28215e+04 1.67004e+05 1.69266e+05 -2.49969e+06 Coul. recip. Potential Pressure (bar) 9.69879e+03 -2.06437e+06 -2.16967e+04 Step Time 451 451.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.41101e+04 1.40145e+03 1.92311e+04 4.17789e+04 8.27333e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21147e+03 1.30217e+04 1.67003e+05 1.69268e+05 -2.49983e+06 Coul. recip. Potential Pressure (bar) 9.69247e+03 -2.06471e+06 -2.16981e+04 Step Time 452 452.00000 Step Time 453 453.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.41427e+04 1.40306e+03 1.92241e+04 4.17771e+04 8.26644e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21189e+03 1.28718e+04 1.67004e+05 1.69277e+05 -2.49996e+06 Coul. recip. Potential Pressure (bar) 9.68727e+03 -2.06495e+06 -2.16993e+04 Step Time 454 454.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.40674e+04 1.39845e+03 1.92061e+04 4.17764e+04 8.27518e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21294e+03 1.30860e+04 1.67004e+05 1.69288e+05 -2.50026e+06 Coul. recip. Potential Pressure (bar) 9.67400e+03 -2.06515e+06 -2.17023e+04 Step Time 455 455.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.41482e+04 1.41255e+03 1.91984e+04 4.17740e+04 8.26465e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21339e+03 1.28419e+04 1.67004e+05 1.69301e+05 -2.50040e+06 Coul. recip. Potential Pressure (bar) 9.66828e+03 -2.06544e+06 -2.17036e+04 Step Time 456 456.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.40932e+04 1.41325e+03 1.91834e+04 4.17744e+04 8.27767e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21429e+03 1.31589e+04 1.67004e+05 1.69308e+05 -2.50065e+06 Coul. recip. Potential Pressure (bar) 9.65738e+03 -2.06544e+06 -2.17061e+04 Step Time 457 457.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.42335e+04 1.44084e+03 1.91754e+04 4.17711e+04 8.26214e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21477e+03 1.28040e+04 1.67004e+05 1.69325e+05 -2.50080e+06 Coul. recip. Potential Pressure (bar) 9.65141e+03 -2.06578e+06 -2.17075e+04 Step Time 458 458.00000 Step Time 459 459.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.38960e+04 1.40481e+03 1.91686e+04 4.17711e+04 8.27053e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21518e+03 1.29412e+04 1.67005e+05 1.69325e+05 -2.50091e+06 Coul. recip. Potential Pressure (bar) 9.64632e+03 -2.06614e+06 -2.17087e+04 Step Time 460 460.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.42616e+04 1.43960e+03 1.91472e+04 4.17690e+04 8.26138e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21648e+03 1.28068e+04 1.67006e+05 1.69350e+05 -2.50129e+06 Coul. recip. Potential Pressure (bar) 9.63070e+03 -2.06627e+06 -2.17123e+04 Step Time 461 461.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.38247e+04 1.39875e+03 1.91396e+04 4.17688e+04 8.27214e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21694e+03 1.30046e+04 1.67005e+05 1.69351e+05 -2.50141e+06 Coul. recip. Potential Pressure (bar) 9.62509e+03 -2.06669e+06 -2.17136e+04 Step Time 462 462.00000 Step Time 463 463.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.38971e+04 1.40344e+03 1.91316e+04 4.17669e+04 8.26518e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21743e+03 1.28520e+04 1.67006e+05 1.69363e+05 -2.50156e+06 Coul. recip. Potential Pressure (bar) 9.61928e+03 -2.06691e+06 -2.17149e+04 Step Time 464 464.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.37956e+04 1.39956e+03 1.91176e+04 4.17666e+04 8.27398e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21828e+03 1.30619e+04 1.67005e+05 1.69372e+05 -2.50180e+06 Coul. recip. Potential Pressure (bar) 9.60905e+03 -2.06706e+06 -2.17173e+04 Step Time 465 465.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.39315e+04 1.41753e+03 1.91092e+04 4.17642e+04 8.26277e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21878e+03 1.28213e+04 1.67006e+05 1.69387e+05 -2.50195e+06 Coul. recip. Potential Pressure (bar) 9.60296e+03 -2.06730e+06 -2.17187e+04 Step Time 466 466.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.38312e+04 1.41587e+03 1.90964e+04 4.17648e+04 8.27598e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.21956e+03 1.31362e+04 1.67006e+05 1.69393e+05 -2.50216e+06 Coul. recip. Potential Pressure (bar) 9.59367e+03 -2.06732e+06 -2.17209e+04 Step Time 467 467.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.40531e+04 1.45070e+03 1.90879e+04 4.17616e+04 8.25942e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22007e+03 1.27849e+04 1.67007e+05 1.69411e+05 -2.50232e+06 Coul. recip. Potential Pressure (bar) 9.58738e+03 -2.06757e+06 -2.17224e+04 Step Time 468 468.00000 Step Time 469 469.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.36384e+04 1.40670e+03 1.90817e+04 4.17616e+04 8.26784e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22045e+03 1.29176e+04 1.67006e+05 1.69412e+05 -2.50242e+06 Coul. recip. Potential Pressure (bar) 9.58289e+03 -2.06801e+06 -2.17234e+04 Step Time 470 470.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.40870e+04 1.44514e+03 1.90541e+04 4.17595e+04 8.25732e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22211e+03 1.27953e+04 1.67009e+05 1.69445e+05 -2.50292e+06 Coul. recip. Potential Pressure (bar) 9.56278e+03 -2.06816e+06 -2.17282e+04 Step Time 471 471.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.35415e+04 1.39386e+03 1.90470e+04 4.17590e+04 8.26778e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22251e+03 1.29923e+04 1.67008e+05 1.69447e+05 -2.50303e+06 Coul. recip. Potential Pressure (bar) 9.55763e+03 -2.06868e+06 -2.17294e+04 Step Time 472 472.00000 Step Time 473 473.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.36621e+04 1.40346e+03 1.90380e+04 4.17569e+04 8.25995e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22305e+03 1.28330e+04 1.67008e+05 1.69461e+05 -2.50319e+06 Coul. recip. Potential Pressure (bar) 9.55119e+03 -2.06888e+06 -2.17309e+04 Step Time 474 474.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.35216e+04 1.39928e+03 1.90264e+04 4.17568e+04 8.26858e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22373e+03 1.30426e+04 1.67008e+05 1.69469e+05 -2.50339e+06 Coul. recip. Potential Pressure (bar) 9.54283e+03 -2.06902e+06 -2.17329e+04 Step Time 475 475.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.37221e+04 1.42283e+03 1.90174e+04 4.17544e+04 8.25615e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22425e+03 1.28016e+04 1.67008e+05 1.69486e+05 -2.50356e+06 Coul. recip. Potential Pressure (bar) 9.53636e+03 -2.06921e+06 -2.17344e+04 Step Time 476 476.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.35665e+04 1.41828e+03 1.90060e+04 4.17551e+04 8.26945e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22492e+03 1.31172e+04 1.67009e+05 1.69491e+05 -2.50375e+06 Coul. recip. Potential Pressure (bar) 9.52828e+03 -2.06926e+06 -2.17364e+04 Step Time 477 477.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.38822e+04 1.46210e+03 1.89971e+04 4.17520e+04 8.25151e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22543e+03 1.27664e+04 1.67009e+05 1.69511e+05 -2.50392e+06 Coul. recip. Potential Pressure (bar) 9.52174e+03 -2.06942e+06 -2.17379e+04 Step Time 478 478.00000 Step Time 479 479.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.33775e+04 1.40862e+03 1.89915e+04 4.17519e+04 8.25991e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22577e+03 1.28949e+04 1.67009e+05 1.69511e+05 -2.50401e+06 Coul. recip. Potential Pressure (bar) 9.51773e+03 -2.06995e+06 -2.17389e+04 Step Time 480 480.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.39162e+04 1.44776e+03 1.89535e+04 4.17498e+04 8.24698e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22795e+03 1.27903e+04 1.67012e+05 1.69558e+05 -2.50469e+06 Coul. recip. Potential Pressure (bar) 9.49033e+03 -2.07017e+06 -2.17454e+04 Step Time 481 481.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.32406e+04 1.38425e+03 1.89472e+04 4.17487e+04 8.25686e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22831e+03 1.29890e+04 1.67010e+05 1.69561e+05 -2.50479e+06 Coul. recip. Potential Pressure (bar) 9.48575e+03 -2.07083e+06 -2.17465e+04 Step Time 482 482.00000 Step Time 483 483.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.34212e+04 1.40195e+03 1.89371e+04 4.17463e+04 8.24825e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22888e+03 1.28140e+04 1.67011e+05 1.69579e+05 -2.50497e+06 Coul. recip. Potential Pressure (bar) 9.47853e+03 -2.07099e+06 -2.17483e+04 Step Time 484 484.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.32303e+04 1.39776e+03 1.89271e+04 4.17463e+04 8.25726e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22944e+03 1.30282e+04 1.67011e+05 1.69585e+05 -2.50514e+06 Coul. recip. Potential Pressure (bar) 9.47154e+03 -2.07115e+06 -2.17500e+04 Step Time 485 485.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.35031e+04 1.42806e+03 1.89175e+04 4.17441e+04 8.24335e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.22999e+03 1.27824e+04 1.67011e+05 1.69605e+05 -2.50532e+06 Coul. recip. Potential Pressure (bar) 9.46454e+03 -2.07127e+06 -2.17517e+04 Step Time 486 486.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.32860e+04 1.42093e+03 1.89073e+04 4.17448e+04 8.25731e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.23056e+03 1.31024e+04 1.67011e+05 1.69609e+05 -2.50549e+06 Coul. recip. Potential Pressure (bar) 9.45736e+03 -2.07136e+06 -2.17534e+04 Step Time 487 487.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.37036e+04 1.47455e+03 1.88979e+04 4.17418e+04 8.23785e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.23108e+03 1.27481e+04 1.67012e+05 1.69632e+05 -2.50567e+06 Coul. recip. Potential Pressure (bar) 9.45069e+03 -2.07142e+06 -2.17551e+04 Step Time 488 488.00000 Step Time 489 489.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.30990e+04 1.41058e+03 1.88927e+04 4.17416e+04 8.24656e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.23138e+03 1.28733e+04 1.67012e+05 1.69632e+05 -2.50576e+06 Coul. recip. Potential Pressure (bar) 9.44698e+03 -2.07205e+06 -2.17560e+04 Step Time 490 490.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.37368e+04 1.44398e+03 1.88383e+04 4.17395e+04 8.23032e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.23444e+03 1.27992e+04 1.67017e+05 1.69703e+05 -2.50674e+06 Coul. recip. Potential Pressure (bar) 9.40808e+03 -2.07246e+06 -2.17655e+04 Step Time 491 491.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.29018e+04 1.36647e+03 1.88323e+04 4.17373e+04 8.23932e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.23477e+03 1.30037e+04 1.67014e+05 1.69708e+05 -2.50683e+06 Coul. recip. Potential Pressure (bar) 9.40393e+03 -2.07328e+06 -2.17665e+04 Step Time 492 492.00000 Step Time 493 493.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.31510e+04 1.39765e+03 1.88214e+04 4.17343e+04 8.23014e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.23537e+03 1.27946e+04 1.67014e+05 1.69729e+05 -2.50703e+06 Coul. recip. Potential Pressure (bar) 9.39628e+03 -2.07341e+06 -2.17684e+04 Step Time 494 494.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.29081e+04 1.39573e+03 1.88123e+04 4.17344e+04 8.24070e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.23588e+03 1.30226e+04 1.67014e+05 1.69735e+05 -2.50719e+06 Coul. recip. Potential Pressure (bar) 9.38994e+03 -2.07359e+06 -2.17699e+04 Step Time 495 495.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.32445e+04 1.43222e+03 1.88025e+04 4.17321e+04 8.22471e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.23642e+03 1.27635e+04 1.67015e+05 1.69756e+05 -2.50737e+06 Coul. recip. Potential Pressure (bar) 9.38296e+03 -2.07366e+06 -2.17717e+04 Step Time 496 496.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.29811e+04 1.42513e+03 1.87930e+04 4.17330e+04 8.24033e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.23696e+03 1.30972e+04 1.67015e+05 1.69761e+05 -2.50753e+06 Coul. recip. Potential Pressure (bar) 9.37638e+03 -2.07376e+06 -2.17733e+04 Step Time 497 497.00000 Step Time 498 498.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.28452e+04 1.40633e+03 1.87884e+04 4.17306e+04 8.22824e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.23722e+03 1.28307e+04 1.67015e+05 1.69773e+05 -2.50762e+06 Coul. recip. Potential Pressure (bar) 9.37298e+03 -2.07428e+06 -2.17742e+04 Step Time 499 499.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.29500e+04 1.38980e+03 1.87447e+04 4.17292e+04 8.23484e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.23970e+03 1.34338e+04 1.67018e+05 1.69826e+05 -2.50840e+06 Coul. recip. Potential Pressure (bar) 9.34222e+03 -2.07438e+06 -2.17818e+04 Step Time 500 500.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.28212e+04 1.42014e+03 1.87399e+04 4.17247e+04 8.21626e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.23996e+03 1.27827e+04 1.67017e+05 1.69846e+05 -2.50849e+06 Coul. recip. Potential Pressure (bar) 9.33885e+03 -2.07522e+06 -2.17827e+04 Step Time 501 501.00000 Step Time 502 502.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.26677e+04 1.40281e+03 1.87297e+04 4.17252e+04 8.22516e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24053e+03 1.29824e+04 1.67018e+05 1.69853e+05 -2.50867e+06 Coul. recip. Potential Pressure (bar) 9.33179e+03 -2.07538e+06 -2.17845e+04 Step Time 503 503.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.28454e+04 1.42507e+03 1.87213e+04 4.17234e+04 8.21232e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24101e+03 1.27725e+04 1.67018e+05 1.69872e+05 -2.50883e+06 Coul. recip. Potential Pressure (bar) 9.32586e+03 -2.07555e+06 -2.17859e+04 Step Time 504 504.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.26857e+04 1.41104e+03 1.87112e+04 4.17238e+04 8.22346e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24159e+03 1.30385e+04 1.67018e+05 1.69880e+05 -2.50901e+06 Coul. recip. Potential Pressure (bar) 9.31873e+03 -2.07564e+06 -2.17877e+04 Step Time 505 505.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.29718e+04 1.44974e+03 1.87027e+04 4.17214e+04 8.20749e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24206e+03 1.27444e+04 1.67019e+05 1.69903e+05 -2.50917e+06 Coul. recip. Potential Pressure (bar) 9.31278e+03 -2.07577e+06 -2.17892e+04 Step Time 506 506.00000 Step Time 507 507.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.25555e+04 1.40384e+03 1.86977e+04 4.17213e+04 8.21414e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24235e+03 1.28610e+04 1.67018e+05 1.69904e+05 -2.50926e+06 Coul. recip. Potential Pressure (bar) 9.30924e+03 -2.07621e+06 -2.17901e+04 Step Time 508 508.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.29600e+04 1.42511e+03 1.86573e+04 4.17188e+04 8.19954e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24467e+03 1.27721e+04 1.67022e+05 1.69969e+05 -2.51000e+06 Coul. recip. Potential Pressure (bar) 9.28089e+03 -2.07662e+06 -2.17973e+04 Step Time 509 509.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.24149e+04 1.37734e+03 1.86515e+04 4.17176e+04 8.20737e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24499e+03 1.29464e+04 1.67020e+05 1.69974e+05 -2.51010e+06 Coul. recip. Potential Pressure (bar) 9.27683e+03 -2.07714e+06 -2.17983e+04 Step Time 510 510.00000 Step Time 511 511.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.25778e+04 1.39509e+03 1.86419e+04 4.17154e+04 8.19913e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24552e+03 1.27902e+04 1.67021e+05 1.69994e+05 -2.51028e+06 Coul. recip. Potential Pressure (bar) 9.27017e+03 -2.07730e+06 -2.18001e+04 Step Time 512 512.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.23960e+04 1.39037e+03 1.86331e+04 4.17153e+04 8.20599e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24603e+03 1.29729e+04 1.67021e+05 1.70003e+05 -2.51043e+06 Coul. recip. Potential Pressure (bar) 9.26406e+03 -2.07746e+06 -2.18016e+04 Step Time 513 513.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.26381e+04 1.41674e+03 1.86240e+04 4.17133e+04 8.19315e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24654e+03 1.27615e+04 1.67021e+05 1.70024e+05 -2.51061e+06 Coul. recip. Potential Pressure (bar) 9.25775e+03 -2.07758e+06 -2.18033e+04 Step Time 514 514.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.24218e+04 1.40812e+03 1.86150e+04 4.17137e+04 8.20416e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24705e+03 1.30314e+04 1.67021e+05 1.70032e+05 -2.51076e+06 Coul. recip. Potential Pressure (bar) 9.25153e+03 -2.07770e+06 -2.18049e+04 Step Time 515 515.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.27928e+04 1.45257e+03 1.86063e+04 4.17113e+04 8.18683e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24754e+03 1.27293e+04 1.67022e+05 1.70056e+05 -2.51094e+06 Coul. recip. Potential Pressure (bar) 9.24537e+03 -2.07775e+06 -2.18065e+04 Step Time 516 516.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.25629e+04 1.44299e+03 1.85970e+04 4.17127e+04 8.20396e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24807e+03 1.31313e+04 1.67022e+05 1.70060e+05 -2.51109e+06 Coul. recip. Potential Pressure (bar) 9.23894e+03 -2.07775e+06 -2.18081e+04 Step Time 517 517.00000 Step Time 518 518.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.23157e+04 1.41546e+03 1.85928e+04 4.17098e+04 8.18998e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24831e+03 1.28013e+04 1.67022e+05 1.70073e+05 -2.51118e+06 Coul. recip. Potential Pressure (bar) 9.23592e+03 -2.07844e+06 -2.18089e+04 Step Time 519 519.00000 Step Time 520 520.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.22283e+04 1.37539e+03 1.85681e+04 4.17091e+04 8.19214e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.24970e+03 1.30636e+04 1.67025e+05 1.70108e+05 -2.51163e+06 Coul. recip. Potential Pressure (bar) 9.21875e+03 -2.07877e+06 -2.18134e+04 Step Time 521 521.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.22826e+04 1.40062e+03 1.85627e+04 4.17069e+04 8.18115e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25000e+03 1.27967e+04 1.67024e+05 1.70125e+05 -2.51174e+06 Coul. recip. Potential Pressure (bar) 9.21492e+03 -2.07906e+06 -2.18143e+04 Step Time 522 522.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.22640e+04 1.40095e+03 1.85473e+04 4.17066e+04 8.18929e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25088e+03 1.30688e+04 1.67024e+05 1.70145e+05 -2.51202e+06 Coul. recip. Potential Pressure (bar) 9.20429e+03 -2.07909e+06 -2.18171e+04 Step Time 523 523.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.23261e+04 1.41828e+03 1.85413e+04 4.17042e+04 8.17506e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25122e+03 1.27591e+04 1.67025e+05 1.70164e+05 -2.51214e+06 Coul. recip. Potential Pressure (bar) 9.20012e+03 -2.07943e+06 -2.18182e+04 Step Time 524 524.00000 Step Time 525 525.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.21147e+04 1.39486e+03 1.85349e+04 4.17042e+04 8.18010e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25158e+03 1.28900e+04 1.67025e+05 1.70170e+05 -2.51225e+06 Coul. recip. Potential Pressure (bar) 9.19564e+03 -2.07966e+06 -2.18194e+04 Step Time 526 526.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.23479e+04 1.41949e+03 1.85221e+04 4.17027e+04 8.16923e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25230e+03 1.27546e+04 1.67026e+05 1.70197e+05 -2.51249e+06 Coul. recip. Potential Pressure (bar) 9.18674e+03 -2.07977e+06 -2.18217e+04 Step Time 527 527.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.20796e+04 1.39440e+03 1.85151e+04 4.17026e+04 8.17658e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25270e+03 1.29360e+04 1.67026e+05 1.70204e+05 -2.51262e+06 Coul. recip. Potential Pressure (bar) 9.18176e+03 -2.08002e+06 -2.18230e+04 Step Time 528 528.00000 Step Time 529 529.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.21118e+04 1.39610e+03 1.85096e+04 4.17013e+04 8.16952e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25301e+03 1.28040e+04 1.67026e+05 1.70217e+05 -2.51273e+06 Coul. recip. Potential Pressure (bar) 9.17799e+03 -2.08022e+06 -2.18240e+04 Step Time 530 530.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.20466e+04 1.39097e+03 1.84938e+04 4.17007e+04 8.17278e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25390e+03 1.29911e+04 1.67027e+05 1.70241e+05 -2.51302e+06 Coul. recip. Potential Pressure (bar) 9.16701e+03 -2.08040e+06 -2.18269e+04 Step Time 531 531.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.21185e+04 1.40249e+03 1.84878e+04 4.16988e+04 8.16250e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25424e+03 1.27775e+04 1.67027e+05 1.70258e+05 -2.51314e+06 Coul. recip. Potential Pressure (bar) 9.16284e+03 -2.08064e+06 -2.18280e+04 Step Time 532 532.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.20666e+04 1.40215e+03 1.84752e+04 4.16989e+04 8.17013e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25495e+03 1.30505e+04 1.67027e+05 1.70274e+05 -2.51337e+06 Coul. recip. Potential Pressure (bar) 9.15411e+03 -2.08066e+06 -2.18303e+04 Step Time 533 533.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.21882e+04 1.42385e+03 1.84689e+04 4.16964e+04 8.15547e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25531e+03 1.27422e+04 1.67028e+05 1.70295e+05 -2.51350e+06 Coul. recip. Potential Pressure (bar) 9.14969e+03 -2.08094e+06 -2.18315e+04 Step Time 534 534.00000 Step Time 535 535.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.19273e+04 1.39635e+03 1.84633e+04 4.16965e+04 8.16114e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25563e+03 1.28696e+04 1.67028e+05 1.70300e+05 -2.51360e+06 Coul. recip. Potential Pressure (bar) 9.14575e+03 -2.08121e+06 -2.18325e+04 Step Time 536 536.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.22185e+04 1.42362e+03 1.84476e+04 4.16949e+04 8.14900e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25651e+03 1.27412e+04 1.67029e+05 1.70334e+05 -2.51390e+06 Coul. recip. Potential Pressure (bar) 9.13486e+03 -2.08132e+06 -2.18354e+04 Step Time 537 537.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.18816e+04 1.39326e+03 1.84413e+04 4.16947e+04 8.15679e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25686e+03 1.29209e+04 1.67029e+05 1.70340e+05 -2.51401e+06 Coul. recip. Potential Pressure (bar) 9.13047e+03 -2.08162e+06 -2.18366e+04 Step Time 538 538.00000 Step Time 539 539.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.19433e+04 1.39677e+03 1.84352e+04 4.16934e+04 8.14918e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25721e+03 1.27870e+04 1.67029e+05 1.70355e+05 -2.51414e+06 Coul. recip. Potential Pressure (bar) 9.12621e+03 -2.08181e+06 -2.18377e+04 Step Time 540 540.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.18596e+04 1.39261e+03 1.84232e+04 4.16930e+04 8.15362e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25789e+03 1.29705e+04 1.67029e+05 1.70374e+05 -2.51436e+06 Coul. recip. Potential Pressure (bar) 9.11793e+03 -2.08194e+06 -2.18400e+04 Step Time 541 541.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.19730e+04 1.40660e+03 1.84167e+04 4.16912e+04 8.14259e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25825e+03 1.27596e+04 1.67030e+05 1.70392e+05 -2.51449e+06 Coul. recip. Potential Pressure (bar) 9.11340e+03 -2.08215e+06 -2.18412e+04 Step Time 542 542.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.18863e+04 1.40452e+03 1.84060e+04 4.16915e+04 8.15111e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25886e+03 1.30323e+04 1.67030e+05 1.70406e+05 -2.51468e+06 Coul. recip. Potential Pressure (bar) 9.10598e+03 -2.08216e+06 -2.18432e+04 Step Time 543 543.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.20706e+04 1.43144e+03 1.83993e+04 4.16890e+04 8.13553e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25923e+03 1.27254e+04 1.67031e+05 1.70428e+05 -2.51482e+06 Coul. recip. Potential Pressure (bar) 9.10135e+03 -2.08239e+06 -2.18444e+04 Step Time 544 544.00000 Step Time 545 545.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.17511e+04 1.39812e+03 1.83943e+04 4.16890e+04 8.14158e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.25951e+03 1.28499e+04 1.67031e+05 1.70432e+05 -2.51491e+06 Coul. recip. Potential Pressure (bar) 9.09789e+03 -2.08271e+06 -2.18453e+04 Step Time 546 546.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.21070e+04 1.42814e+03 1.83743e+04 4.16874e+04 8.12788e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26065e+03 1.27300e+04 1.67033e+05 1.70476e+05 -2.51530e+06 Coul. recip. Potential Pressure (bar) 9.08388e+03 -2.08283e+06 -2.18491e+04 Step Time 547 547.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.16891e+04 1.39052e+03 1.83687e+04 4.16870e+04 8.13587e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26097e+03 1.29089e+04 1.67032e+05 1.70482e+05 -2.51541e+06 Coul. recip. Potential Pressure (bar) 9.07994e+03 -2.08322e+06 -2.18502e+04 Step Time 548 548.00000 Step Time 549 549.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.17866e+04 1.39722e+03 1.83618e+04 4.16855e+04 8.12784e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26135e+03 1.27706e+04 1.67033e+05 1.70500e+05 -2.51554e+06 Coul. recip. Potential Pressure (bar) 9.07526e+03 -2.08338e+06 -2.18515e+04 Step Time 550 550.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.16737e+04 1.39295e+03 1.83521e+04 4.16853e+04 8.13314e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26191e+03 1.29538e+04 1.67033e+05 1.70514e+05 -2.51572e+06 Coul. recip. Potential Pressure (bar) 9.06848e+03 -2.08350e+06 -2.18533e+04 Step Time 551 551.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.18367e+04 1.41095e+03 1.83451e+04 4.16835e+04 8.12132e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26230e+03 1.27423e+04 1.67033e+05 1.70535e+05 -2.51587e+06 Coul. recip. Potential Pressure (bar) 9.06361e+03 -2.08367e+06 -2.18546e+04 Step Time 552 552.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.17067e+04 1.40661e+03 1.83358e+04 4.16839e+04 8.13070e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26284e+03 1.30165e+04 1.67033e+05 1.70547e+05 -2.51604e+06 Coul. recip. Potential Pressure (bar) 9.05727e+03 -2.08370e+06 -2.18564e+04 Step Time 553 553.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.19640e+04 1.44027e+03 1.83288e+04 4.16815e+04 8.11428e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26323e+03 1.27088e+04 1.67034e+05 1.70571e+05 -2.51619e+06 Coul. recip. Potential Pressure (bar) 9.05230e+03 -2.08386e+06 -2.18577e+04 Step Time 554 554.00000 Step Time 555 555.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.15754e+04 1.39987e+03 1.83242e+04 4.16814e+04 8.12076e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26350e+03 1.28306e+04 1.67034e+05 1.70575e+05 -2.51627e+06 Coul. recip. Potential Pressure (bar) 9.04917e+03 -2.08425e+06 -2.18586e+04 Step Time 556 556.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.20012e+04 1.43061e+03 1.82973e+04 4.16797e+04 8.10465e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26503e+03 1.27232e+04 1.67037e+05 1.70634e+05 -2.51680e+06 Coul. recip. Potential Pressure (bar) 9.03042e+03 -2.08442e+06 -2.18637e+04 Step Time 557 557.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.14877e+04 1.38462e+03 1.82921e+04 4.16789e+04 8.11278e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26533e+03 1.29025e+04 1.67036e+05 1.70640e+05 -2.51690e+06 Coul. recip. Potential Pressure (bar) 9.02682e+03 -2.08490e+06 -2.18647e+04 Step Time 558 558.00000 Step Time 559 559.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.16302e+04 1.39661e+03 1.82844e+04 4.16772e+04 8.10420e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26577e+03 1.27542e+04 1.67036e+05 1.70661e+05 -2.51705e+06 Coul. recip. Potential Pressure (bar) 9.02151e+03 -2.08504e+06 -2.18662e+04 Step Time 560 560.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.14781e+04 1.39208e+03 1.82762e+04 4.16771e+04 8.11042e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26625e+03 1.29403e+04 1.67036e+05 1.70674e+05 -2.51721e+06 Coul. recip. Potential Pressure (bar) 9.01585e+03 -2.08517e+06 -2.18677e+04 Step Time 561 561.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.16991e+04 1.41532e+03 1.82687e+04 4.16753e+04 8.09758e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26667e+03 1.27253e+04 1.67037e+05 1.70697e+05 -2.51736e+06 Coul. recip. Potential Pressure (bar) 9.01063e+03 -2.08529e+06 -2.18692e+04 Step Time 562 562.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.15177e+04 1.40857e+03 1.82605e+04 4.16758e+04 8.10810e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26716e+03 1.30030e+04 1.67037e+05 1.70707e+05 -2.51751e+06 Coul. recip. Potential Pressure (bar) 9.00492e+03 -2.08535e+06 -2.18708e+04 Step Time 563 563.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.18583e+04 1.45009e+03 1.82532e+04 4.16734e+04 8.09067e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26758e+03 1.26925e+04 1.67038e+05 1.70733e+05 -2.51767e+06 Coul. recip. Potential Pressure (bar) 8.99985e+03 -2.08543e+06 -2.18722e+04 Step Time 564 564.00000 Step Time 565 565.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.13903e+04 1.40156e+03 1.82490e+04 4.16732e+04 8.09754e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.26783e+03 1.28118e+04 1.67038e+05 1.70736e+05 -2.51774e+06 Coul. recip. Potential Pressure (bar) 8.99690e+03 -2.08590e+06 -2.18730e+04 Step Time 566 566.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.18881e+04 1.42734e+03 1.82101e+04 4.16713e+04 8.07804e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27011e+03 1.27262e+04 1.67043e+05 1.70825e+05 -2.51853e+06 Coul. recip. Potential Pressure (bar) 8.96971e+03 -2.08623e+06 -2.18805e+04 Step Time 567 567.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.12608e+04 1.37242e+03 1.82053e+04 4.16698e+04 8.08575e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27039e+03 1.29077e+04 1.67040e+05 1.70832e+05 -2.51861e+06 Coul. recip. Potential Pressure (bar) 8.96638e+03 -2.08682e+06 -2.18814e+04 Step Time 568 568.00000 Step Time 569 569.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.14593e+04 1.39388e+03 1.81968e+04 4.16676e+04 8.07667e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27088e+03 1.27371e+04 1.67040e+05 1.70857e+05 -2.51879e+06 Coul. recip. Potential Pressure (bar) 8.96059e+03 -2.08694e+06 -2.18831e+04 Step Time 570 570.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.12603e+04 1.39010e+03 1.81896e+04 4.16675e+04 8.08399e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27131e+03 1.29314e+04 1.67041e+05 1.70868e+05 -2.51893e+06 Coul. recip. Potential Pressure (bar) 8.95563e+03 -2.08709e+06 -2.18845e+04 Step Time 571 571.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.15416e+04 1.41919e+03 1.81818e+04 4.16658e+04 8.06973e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27177e+03 1.27082e+04 1.67041e+05 1.70893e+05 -2.51909e+06 Coul. recip. Potential Pressure (bar) 8.95016e+03 -2.08715e+06 -2.18861e+04 Step Time 572 572.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.13090e+04 1.41098e+03 1.81743e+04 4.16663e+04 8.08153e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27222e+03 1.29939e+04 1.67041e+05 1.70903e+05 -2.51923e+06 Coul. recip. Potential Pressure (bar) 8.94493e+03 -2.08725e+06 -2.18875e+04 Step Time 573 573.00000 Step Time 574 574.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.12310e+04 1.39859e+03 1.81705e+04 4.16645e+04 8.07116e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27245e+03 1.27723e+04 1.67042e+05 1.70916e+05 -2.51931e+06 Coul. recip. Potential Pressure (bar) 8.94241e+03 -2.08764e+06 -2.18883e+04 Step Time 575 575.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.12880e+04 1.38518e+03 1.81367e+04 4.16632e+04 8.07189e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27447e+03 1.32249e+04 1.67045e+05 1.70989e+05 -2.51999e+06 Coul. recip. Potential Pressure (bar) 8.91871e+03 -2.08781e+06 -2.18949e+04 Step Time 576 576.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.12164e+04 1.40638e+03 1.81327e+04 4.16598e+04 8.05622e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27471e+03 1.27344e+04 1.67044e+05 1.71009e+05 -2.52008e+06 Coul. recip. Potential Pressure (bar) 8.91601e+03 -2.08843e+06 -2.18957e+04 Step Time 577 577.00000 Step Time 578 578.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.10917e+04 1.39237e+03 1.81244e+04 4.16600e+04 8.06199e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27521e+03 1.29084e+04 1.67044e+05 1.71023e+05 -2.52024e+06 Coul. recip. Potential Pressure (bar) 8.91021e+03 -2.08856e+06 -2.18974e+04 Step Time 579 579.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.12457e+04 1.41204e+03 1.81179e+04 4.16585e+04 8.05058e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27561e+03 1.27201e+04 1.67045e+05 1.71046e+05 -2.52038e+06 Coul. recip. Potential Pressure (bar) 8.90569e+03 -2.08870e+06 -2.18987e+04 Step Time 580 580.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.11052e+04 1.39978e+03 1.81098e+04 4.16588e+04 8.05861e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27610e+03 1.29538e+04 1.67045e+05 1.71058e+05 -2.52054e+06 Coul. recip. Potential Pressure (bar) 8.90000e+03 -2.08878e+06 -2.19003e+04 Step Time 581 581.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.13459e+04 1.43164e+03 1.81031e+04 4.16568e+04 8.04428e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27650e+03 1.26928e+04 1.67046e+05 1.71084e+05 -2.52068e+06 Coul. recip. Potential Pressure (bar) 8.89542e+03 -2.08890e+06 -2.19016e+04 Step Time 582 582.00000 Step Time 583 583.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.10190e+04 1.39606e+03 1.80991e+04 4.16567e+04 8.04955e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27676e+03 1.28020e+04 1.67045e+05 1.71088e+05 -2.52076e+06 Coul. recip. Potential Pressure (bar) 8.89262e+03 -2.08923e+06 -2.19024e+04 Step Time 584 584.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.13437e+04 1.41442e+03 1.80701e+04 4.16547e+04 8.03320e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27856e+03 1.27112e+04 1.67049e+05 1.71164e+05 -2.52137e+06 Coul. recip. Potential Pressure (bar) 8.87215e+03 -2.08957e+06 -2.19083e+04 Step Time 585 585.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.09236e+04 1.37860e+03 1.80654e+04 4.16538e+04 8.03988e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27884e+03 1.28675e+04 1.67047e+05 1.71171e+05 -2.52146e+06 Coul. recip. Potential Pressure (bar) 8.86890e+03 -2.08996e+06 -2.19092e+04 Step Time 586 586.00000 Step Time 587 587.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.10554e+04 1.39125e+03 1.80580e+04 4.16522e+04 8.03218e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27930e+03 1.27357e+04 1.67048e+05 1.71194e+05 -2.52161e+06 Coul. recip. Potential Pressure (bar) 8.86381e+03 -2.09009e+06 -2.19107e+04 Step Time 588 588.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.09072e+04 1.38626e+03 1.80509e+04 4.16520e+04 8.03707e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.27973e+03 1.28935e+04 1.67048e+05 1.71208e+05 -2.52175e+06 Coul. recip. Potential Pressure (bar) 8.85886e+03 -2.09023e+06 -2.19121e+04 Step Time 589 589.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.11071e+04 1.40696e+03 1.80438e+04 4.16504e+04 8.02559e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28017e+03 1.27095e+04 1.67049e+05 1.71233e+05 -2.52191e+06 Coul. recip. Potential Pressure (bar) 8.85395e+03 -2.09033e+06 -2.19136e+04 Step Time 590 590.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.09233e+04 1.39880e+03 1.80366e+04 4.16506e+04 8.03402e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28062e+03 1.29429e+04 1.67049e+05 1.71245e+05 -2.52205e+06 Coul. recip. Potential Pressure (bar) 8.84885e+03 -2.09043e+06 -2.19150e+04 Step Time 591 591.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.12305e+04 1.43385e+03 1.80297e+04 4.16487e+04 8.01880e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28105e+03 1.26793e+04 1.67049e+05 1.71272e+05 -2.52220e+06 Coul. recip. Potential Pressure (bar) 8.84405e+03 -2.09050e+06 -2.19164e+04 Step Time 592 592.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.10220e+04 1.42444e+03 1.80224e+04 4.16496e+04 8.03226e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28151e+03 1.30247e+04 1.67049e+05 1.71281e+05 -2.52235e+06 Coul. recip. Potential Pressure (bar) 8.83892e+03 -2.09051e+06 -2.19179e+04 Step Time 593 593.00000 Step Time 594 594.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.08617e+04 1.40538e+03 1.80190e+04 4.16474e+04 8.02041e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28172e+03 1.27495e+04 1.67050e+05 1.71296e+05 -2.52242e+06 Coul. recip. Potential Pressure (bar) 8.83659e+03 -2.09104e+06 -2.19186e+04 Step Time 595 595.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.09760e+04 1.37052e+03 1.79789e+04 4.16463e+04 8.02004e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28424e+03 1.34361e+04 1.67054e+05 1.71392e+05 -2.52325e+06 Coul. recip. Potential Pressure (bar) 8.80854e+03 -2.09107e+06 -2.19268e+04 Step Time 596 596.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.08360e+04 1.40678e+03 1.79757e+04 4.16419e+04 8.00299e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28443e+03 1.27158e+04 1.67052e+05 1.71415e+05 -2.52333e+06 Coul. recip. Potential Pressure (bar) 8.80647e+03 -2.09196e+06 -2.19274e+04 Step Time 597 597.00000 Step Time 598 598.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.07346e+04 1.39607e+03 1.79669e+04 4.16423e+04 8.00902e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28498e+03 1.29227e+04 1.67053e+05 1.71431e+05 -2.52351e+06 Coul. recip. Potential Pressure (bar) 8.80013e+03 -2.09205e+06 -2.19293e+04 Step Time 599 599.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.08920e+04 1.41876e+03 1.79610e+04 4.16407e+04 7.99659e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28533e+03 1.26939e+04 1.67054e+05 1.71455e+05 -2.52364e+06 Coul. recip. Potential Pressure (bar) 8.79620e+03 -2.09222e+06 -2.19305e+04 Step Time 600 600.00000 Step Time 601 601.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.06746e+04 1.39350e+03 1.79569e+04 4.16407e+04 8.00088e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28559e+03 1.27963e+04 1.67053e+05 1.71462e+05 -2.52372e+06 Coul. recip. Potential Pressure (bar) 8.79330e+03 -2.09244e+06 -2.19313e+04 Step Time 602 602.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.08938e+04 1.40953e+03 1.79401e+04 4.16392e+04 7.98930e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28665e+03 1.26996e+04 1.67055e+05 1.71512e+05 -2.52409e+06 Coul. recip. Potential Pressure (bar) 8.78140e+03 -2.09264e+06 -2.19348e+04 Step Time 603 603.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.06195e+04 1.38436e+03 1.79353e+04 4.16388e+04 7.99479e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28694e+03 1.28417e+04 1.67054e+05 1.71521e+05 -2.52418e+06 Coul. recip. Potential Pressure (bar) 8.77803e+03 -2.09290e+06 -2.19358e+04 Step Time 604 604.00000 Step Time 605 605.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.06943e+04 1.39057e+03 1.79296e+04 4.16377e+04 7.98825e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28728e+03 1.27361e+04 1.67055e+05 1.71540e+05 -2.52431e+06 Coul. recip. Potential Pressure (bar) 8.77409e+03 -2.09304e+06 -2.19370e+04 Step Time 606 606.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.05969e+04 1.38512e+03 1.79215e+04 4.16373e+04 7.99119e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28778e+03 1.28713e+04 1.67055e+05 1.71559e+05 -2.52447e+06 Coul. recip. Potential Pressure (bar) 8.76845e+03 -2.09317e+06 -2.19387e+04 Step Time 607 607.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.07197e+04 1.39851e+03 1.79155e+04 4.16360e+04 7.98193e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28814e+03 1.27133e+04 1.67056e+05 1.71581e+05 -2.52460e+06 Coul. recip. Potential Pressure (bar) 8.76436e+03 -2.09331e+06 -2.19399e+04 Step Time 608 608.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.05987e+04 1.39213e+03 1.79079e+04 4.16360e+04 7.98782e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28861e+03 1.29132e+04 1.67056e+05 1.71597e+05 -2.52476e+06 Coul. recip. Potential Pressure (bar) 8.75893e+03 -2.09339e+06 -2.19415e+04 Step Time 609 609.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.07918e+04 1.41533e+03 1.79018e+04 4.16343e+04 7.97532e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28897e+03 1.26850e+04 1.67056e+05 1.71622e+05 -2.52490e+06 Coul. recip. Potential Pressure (bar) 8.75481e+03 -2.09353e+06 -2.19427e+04 Step Time 610 610.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.06543e+04 1.40883e+03 1.78943e+04 4.16348e+04 7.98539e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28944e+03 1.29788e+04 1.67056e+05 1.71635e+05 -2.52505e+06 Coul. recip. Potential Pressure (bar) 8.74957e+03 -2.09353e+06 -2.19443e+04 Step Time 611 611.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.09530e+04 1.44935e+03 1.78883e+04 4.16326e+04 7.96817e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.28979e+03 1.26516e+04 1.67057e+05 1.71664e+05 -2.52519e+06 Coul. recip. Potential Pressure (bar) 8.74543e+03 -2.09364e+06 -2.19456e+04 Step Time 612 612.00000 Step Time 613 613.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.05110e+04 1.40178e+03 1.78845e+04 4.16325e+04 7.97498e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29003e+03 1.27759e+04 1.67057e+05 1.71668e+05 -2.52526e+06 Coul. recip. Potential Pressure (bar) 8.74273e+03 -2.09408e+06 -2.19463e+04 Step Time 614 614.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.10083e+04 1.43338e+03 1.78595e+04 4.16315e+04 7.95793e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29153e+03 1.26752e+04 1.67061e+05 1.71743e+05 -2.52581e+06 Coul. recip. Potential Pressure (bar) 8.72540e+03 -2.09417e+06 -2.19516e+04 Step Time 615 615.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.04345e+04 1.38094e+03 1.78552e+04 4.16304e+04 7.96644e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29179e+03 1.28624e+04 1.67059e+05 1.71751e+05 -2.52589e+06 Coul. recip. Potential Pressure (bar) 8.72229e+03 -2.09469e+06 -2.19525e+04 Step Time 616 616.00000 Step Time 617 617.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.06051e+04 1.39580e+03 1.78485e+04 4.16286e+04 7.95769e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29217e+03 1.27003e+04 1.67059e+05 1.71776e+05 -2.52604e+06 Coul. recip. Potential Pressure (bar) 8.71786e+03 -2.09481e+06 -2.19539e+04 Step Time 618 618.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.04420e+04 1.39197e+03 1.78417e+04 4.16286e+04 7.96454e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29257e+03 1.28987e+04 1.67059e+05 1.71790e+05 -2.52618e+06 Coul. recip. Potential Pressure (bar) 8.71308e+03 -2.09491e+06 -2.19553e+04 Step Time 619 619.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.06964e+04 1.41840e+03 1.78352e+04 4.16269e+04 7.95093e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29294e+03 1.26702e+04 1.67060e+05 1.71817e+05 -2.52632e+06 Coul. recip. Potential Pressure (bar) 8.70868e+03 -2.09499e+06 -2.19566e+04 Step Time 620 620.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.05046e+04 1.41171e+03 1.78283e+04 4.16275e+04 7.96241e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29334e+03 1.29658e+04 1.67060e+05 1.71829e+05 -2.52646e+06 Coul. recip. Potential Pressure (bar) 8.70394e+03 -2.09503e+06 -2.19581e+04 Step Time 621 621.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.08909e+04 1.45858e+03 1.78220e+04 4.16253e+04 7.94403e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29370e+03 1.26371e+04 1.67061e+05 1.71859e+05 -2.52661e+06 Coul. recip. Potential Pressure (bar) 8.69961e+03 -2.09505e+06 -2.19594e+04 Step Time 622 622.00000 Step Time 623 623.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.03654e+04 1.40337e+03 1.78184e+04 4.16251e+04 7.95144e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29389e+03 1.27588e+04 1.67060e+05 1.71863e+05 -2.52668e+06 Coul. recip. Potential Pressure (bar) 8.69714e+03 -2.09558e+06 -2.19601e+04 Step Time 624 624.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.09588e+04 1.42926e+03 1.77820e+04 4.16243e+04 7.93126e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29600e+03 1.26829e+04 1.67066e+05 1.71973e+05 -2.52746e+06 Coul. recip. Potential Pressure (bar) 8.67235e+03 -2.09578e+06 -2.19677e+04 Step Time 625 625.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.02517e+04 1.36664e+03 1.77779e+04 4.16224e+04 7.93942e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29621e+03 1.28737e+04 1.67063e+05 1.71982e+05 -2.52754e+06 Coul. recip. Potential Pressure (bar) 8.66951e+03 -2.09644e+06 -2.19685e+04 Step Time 626 626.00000 Step Time 627 627.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.04832e+04 1.39249e+03 1.77703e+04 4.16201e+04 7.93049e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29661e+03 1.26842e+04 1.67063e+05 1.72011e+05 -2.52770e+06 Coul. recip. Potential Pressure (bar) 8.66464e+03 -2.09652e+06 -2.19701e+04 Step Time 628 628.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.02711e+04 1.39026e+03 1.77640e+04 4.16201e+04 7.93914e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29694e+03 1.28935e+04 1.67063e+05 1.72023e+05 -2.52783e+06 Coul. recip. Potential Pressure (bar) 8.66045e+03 -2.09664e+06 -2.19714e+04 Step Time 629 629.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.05856e+04 1.42239e+03 1.77571e+04 4.16185e+04 7.92419e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29731e+03 1.26546e+04 1.67064e+05 1.72052e+05 -2.52798e+06 Coul. recip. Potential Pressure (bar) 8.65583e+03 -2.09668e+06 -2.19728e+04 Step Time 630 630.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.03457e+04 1.41511e+03 1.77504e+04 4.16191e+04 7.93749e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29767e+03 1.29609e+04 1.67064e+05 1.72063e+05 -2.52811e+06 Coul. recip. Potential Pressure (bar) 8.65143e+03 -2.09674e+06 -2.19741e+04 Step Time 631 631.00000 Step Time 632 632.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.02480e+04 1.39988e+03 1.77471e+04 4.16173e+04 7.92651e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29785e+03 1.27202e+04 1.67064e+05 1.72078e+05 -2.52818e+06 Coul. recip. Potential Pressure (bar) 8.64923e+03 -2.09717e+06 -2.19748e+04 Step Time 633 633.00000 Step Time 634 634.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.01771e+04 1.37892e+03 1.77320e+04 4.16170e+04 7.92799e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29870e+03 1.28921e+04 1.67066e+05 1.72119e+05 -2.52850e+06 Coul. recip. Potential Pressure (bar) 8.63926e+03 -2.09738e+06 -2.19779e+04 Step Time 635 635.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.02429e+04 1.39380e+03 1.77276e+04 4.16155e+04 7.91952e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29895e+03 1.27113e+04 1.67066e+05 1.72138e+05 -2.52859e+06 Coul. recip. Potential Pressure (bar) 8.63636e+03 -2.09757e+06 -2.19788e+04 Step Time 636 636.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.01871e+04 1.38896e+03 1.77170e+04 4.16153e+04 7.92521e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29957e+03 1.29097e+04 1.67066e+05 1.72165e+05 -2.52881e+06 Coul. recip. Potential Pressure (bar) 8.62949e+03 -2.09764e+06 -2.19809e+04 Step Time 637 637.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.02835e+04 1.40439e+03 1.77121e+04 4.16137e+04 7.91434e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.29986e+03 1.26826e+04 1.67066e+05 1.72187e+05 -2.52892e+06 Coul. recip. Potential Pressure (bar) 8.62628e+03 -2.09785e+06 -2.19819e+04 Step Time 638 638.00000 Step Time 639 639.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.01180e+04 1.38680e+03 1.77076e+04 4.16137e+04 7.91840e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30014e+03 1.27867e+04 1.67066e+05 1.72197e+05 -2.52901e+06 Coul. recip. Potential Pressure (bar) 8.62329e+03 -2.09802e+06 -2.19829e+04 Step Time 640 640.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.03046e+04 1.40477e+03 1.76964e+04 4.16125e+04 7.90955e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30083e+03 1.26768e+04 1.67068e+05 1.72235e+05 -2.52925e+06 Coul. recip. Potential Pressure (bar) 8.61606e+03 -2.09814e+06 -2.19851e+04 Step Time 641 641.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.00879e+04 1.38556e+03 1.76915e+04 4.16123e+04 7.91536e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30116e+03 1.28209e+04 1.67067e+05 1.72246e+05 -2.52935e+06 Coul. recip. Potential Pressure (bar) 8.61267e+03 -2.09833e+06 -2.19862e+04 Step Time 642 642.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.03842e+04 1.41789e+03 1.76824e+04 4.16110e+04 7.90488e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30176e+03 1.26552e+04 1.67068e+05 1.72280e+05 -2.52954e+06 Coul. recip. Potential Pressure (bar) 8.60682e+03 -2.09835e+06 -2.19880e+04 Step Time 643 643.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.00937e+04 1.39498e+03 1.76770e+04 4.16111e+04 7.91367e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30213e+03 1.28663e+04 1.67068e+05 1.72291e+05 -2.52965e+06 Coul. recip. Potential Pressure (bar) 8.60318e+03 -2.09856e+06 -2.19891e+04 Step Time 644 644.00000 Step Time 645 645.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.01157e+04 1.39408e+03 1.76731e+04 4.16099e+04 7.90596e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30240e+03 1.27090e+04 1.67068e+05 1.72307e+05 -2.52974e+06 Coul. recip. Potential Pressure (bar) 8.60059e+03 -2.09877e+06 -2.19900e+04 Step Time 646 646.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.00944e+04 1.39202e+03 1.76598e+04 4.16097e+04 7.91115e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30336e+03 1.29427e+04 1.67069e+05 1.72344e+05 -2.53002e+06 Coul. recip. Potential Pressure (bar) 8.59166e+03 -2.09883e+06 -2.19928e+04 Step Time 647 647.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.01548e+04 1.40380e+03 1.76556e+04 4.16077e+04 7.89960e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30366e+03 1.26784e+04 1.67069e+05 1.72366e+05 -2.53012e+06 Coul. recip. Potential Pressure (bar) 8.58887e+03 -2.09911e+06 -2.19936e+04 Step Time 648 648.00000 Step Time 649 649.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.99967e+03 1.38759e+03 1.76507e+04 4.16078e+04 7.90421e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30403e+03 1.27970e+04 1.67070e+05 1.72377e+05 -2.53022e+06 Coul. recip. Potential Pressure (bar) 8.58549e+03 -2.09926e+06 -2.19947e+04 Step Time 650 650.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.01844e+04 1.40573e+03 1.76427e+04 4.16066e+04 7.89508e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30462e+03 1.26697e+04 1.67070e+05 1.72409e+05 -2.53041e+06 Coul. recip. Potential Pressure (bar) 8.57993e+03 -2.09935e+06 -2.19964e+04 Step Time 651 651.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.98415e+03 1.38859e+03 1.76375e+04 4.16065e+04 7.90154e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30502e+03 1.28338e+04 1.67070e+05 1.72421e+05 -2.53052e+06 Coul. recip. Potential Pressure (bar) 8.57628e+03 -2.09952e+06 -2.19976e+04 Step Time 652 652.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.02717e+04 1.42012e+03 1.76303e+04 4.16051e+04 7.89008e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30557e+03 1.26474e+04 1.67071e+05 1.72453e+05 -2.53069e+06 Coul. recip. Potential Pressure (bar) 8.57135e+03 -2.09953e+06 -2.19992e+04 Step Time 653 653.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.00104e+04 1.40038e+03 1.76249e+04 4.16053e+04 7.89969e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30599e+03 1.28872e+04 1.67071e+05 1.72464e+05 -2.53080e+06 Coul. recip. Potential Pressure (bar) 8.56752e+03 -2.09969e+06 -2.20004e+04 Step Time 654 654.00000 Step Time 655 655.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.99364e+03 1.39566e+03 1.76216e+04 4.16039e+04 7.89119e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30625e+03 1.27061e+04 1.67071e+05 1.72480e+05 -2.53088e+06 Coul. recip. Potential Pressure (bar) 8.56519e+03 -2.09996e+06 -2.20011e+04 Step Time 656 656.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.00151e+04 1.39164e+03 1.76049e+04 4.16035e+04 7.89517e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30755e+03 1.30031e+04 1.67073e+05 1.72532e+05 -2.53126e+06 Coul. recip. Potential Pressure (bar) 8.55330e+03 -2.10000e+06 -2.20049e+04 Step Time 657 657.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.00282e+04 1.40473e+03 1.76013e+04 4.16011e+04 7.88227e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30783e+03 1.26721e+04 1.67073e+05 1.72554e+05 -2.53135e+06 Coul. recip. Potential Pressure (bar) 8.55081e+03 -2.10039e+06 -2.20057e+04 Step Time 658 658.00000 Step Time 659 659.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.88432e+03 1.38858e+03 1.75960e+04 4.16011e+04 7.88711e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30824e+03 1.28106e+04 1.67073e+05 1.72567e+05 -2.53147e+06 Coul. recip. Potential Pressure (bar) 8.54698e+03 -2.10052e+06 -2.20069e+04 Step Time 660 660.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.00612e+04 1.40772e+03 1.75897e+04 4.15999e+04 7.87734e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30873e+03 1.26622e+04 1.67074e+05 1.72596e+05 -2.53162e+06 Coul. recip. Potential Pressure (bar) 8.54249e+03 -2.10061e+06 -2.20083e+04 Step Time 661 661.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.88366e+03 1.39186e+03 1.75843e+04 4.15999e+04 7.88424e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30916e+03 1.28509e+04 1.67073e+05 1.72609e+05 -2.53175e+06 Coul. recip. Potential Pressure (bar) 8.53855e+03 -2.10073e+06 -2.20095e+04 Step Time 662 662.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.01570e+04 1.42369e+03 1.75783e+04 4.15983e+04 7.87198e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.30963e+03 1.26385e+04 1.67074e+05 1.72639e+05 -2.53190e+06 Coul. recip. Potential Pressure (bar) 8.53431e+03 -2.10078e+06 -2.20109e+04 Step Time 663 663.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.93458e+03 1.40678e+03 1.75727e+04 4.15987e+04 7.88241e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31008e+03 1.29130e+04 1.67074e+05 1.72651e+05 -2.53202e+06 Coul. recip. Potential Pressure (bar) 8.53021e+03 -2.10086e+06 -2.20122e+04 Step Time 664 664.00000 Step Time 665 665.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.86802e+03 1.39797e+03 1.75698e+04 4.15971e+04 7.87313e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31031e+03 1.27026e+04 1.67074e+05 1.72667e+05 -2.53209e+06 Coul. recip. Potential Pressure (bar) 8.52819e+03 -2.10121e+06 -2.20129e+04 Step Time 666 666.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.93182e+03 1.38472e+03 1.75461e+04 4.15963e+04 7.87523e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31218e+03 1.31121e+04 1.67077e+05 1.72747e+05 -2.53265e+06 Coul. recip. Potential Pressure (bar) 8.51105e+03 -2.10127e+06 -2.20184e+04 Step Time 667 667.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.87442e+03 1.40185e+03 1.75432e+04 4.15932e+04 7.86138e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31241e+03 1.26723e+04 1.67076e+05 1.72768e+05 -2.53273e+06 Coul. recip. Potential Pressure (bar) 8.50894e+03 -2.10182e+06 -2.20191e+04 Step Time 668 668.00000 Step Time 669 669.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.76340e+03 1.38808e+03 1.75368e+04 4.15933e+04 7.86640e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31292e+03 1.28366e+04 1.67076e+05 1.72786e+05 -2.53288e+06 Coul. recip. Potential Pressure (bar) 8.50429e+03 -2.10192e+06 -2.20205e+04 Step Time 670 670.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.92000e+03 1.40870e+03 1.75318e+04 4.15919e+04 7.85599e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31331e+03 1.26551e+04 1.67077e+05 1.72812e+05 -2.53300e+06 Coul. recip. Potential Pressure (bar) 8.50063e+03 -2.10204e+06 -2.20217e+04 Step Time 671 671.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.78473e+03 1.39569e+03 1.75258e+04 4.15921e+04 7.86361e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31380e+03 1.28809e+04 1.67077e+05 1.72828e+05 -2.53314e+06 Coul. recip. Potential Pressure (bar) 8.49619e+03 -2.10209e+06 -2.20231e+04 Step Time 672 672.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.00226e+04 1.42757e+03 1.75207e+04 4.15902e+04 7.85038e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31420e+03 1.26286e+04 1.67078e+05 1.72856e+05 -2.53327e+06 Coul. recip. Potential Pressure (bar) 8.49258e+03 -2.10219e+06 -2.20244e+04 Step Time 673 673.00000 Step Time 674 674.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.71439e+03 1.39332e+03 1.75177e+04 4.15901e+04 7.85539e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31444e+03 1.27352e+04 1.67078e+05 1.72863e+05 -2.53334e+06 Coul. recip. Potential Pressure (bar) 8.49035e+03 -2.10249e+06 -2.20250e+04 Step Time 675 675.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 1.00305e+04 1.40950e+03 1.74951e+04 4.15882e+04 7.84031e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31624e+03 1.26484e+04 1.67081e+05 1.72952e+05 -2.53389e+06 Coul. recip. Potential Pressure (bar) 8.47392e+03 -2.10275e+06 -2.20304e+04 Step Time 676 676.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.64210e+03 1.37658e+03 1.74916e+04 4.15873e+04 7.84692e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31651e+03 1.27990e+04 1.67079e+05 1.72962e+05 -2.53397e+06 Coul. recip. Potential Pressure (bar) 8.47132e+03 -2.10310e+06 -2.20312e+04 Step Time 677 677.00000 Step Time 678 678.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.77313e+03 1.38869e+03 1.74860e+04 4.15857e+04 7.83986e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31696e+03 1.26718e+04 1.67080e+05 1.72989e+05 -2.53412e+06 Coul. recip. Potential Pressure (bar) 8.46728e+03 -2.10321e+06 -2.20326e+04 Step Time 679 679.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.63414e+03 1.38382e+03 1.74806e+04 4.15854e+04 7.84466e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31738e+03 1.28231e+04 1.67080e+05 1.73005e+05 -2.53424e+06 Coul. recip. Potential Pressure (bar) 8.46344e+03 -2.10332e+06 -2.20338e+04 Step Time 680 680.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.82970e+03 1.40351e+03 1.74753e+04 4.15839e+04 7.83397e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31781e+03 1.26465e+04 1.67081e+05 1.73033e+05 -2.53438e+06 Coul. recip. Potential Pressure (bar) 8.45946e+03 -2.10340e+06 -2.20351e+04 Step Time 681 681.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.65502e+03 1.39541e+03 1.74699e+04 4.15840e+04 7.84217e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31824e+03 1.28699e+04 1.67081e+05 1.73048e+05 -2.53450e+06 Coul. recip. Potential Pressure (bar) 8.45547e+03 -2.10348e+06 -2.20364e+04 Step Time 682 682.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.95303e+03 1.42852e+03 1.74646e+04 4.15822e+04 7.82792e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31866e+03 1.26171e+04 1.67081e+05 1.73078e+05 -2.53464e+06 Coul. recip. Potential Pressure (bar) 8.45170e+03 -2.10352e+06 -2.20377e+04 Step Time 683 683.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.75078e+03 1.41893e+03 1.74591e+04 4.15829e+04 7.84091e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31911e+03 1.29470e+04 1.67081e+05 1.73090e+05 -2.53477e+06 Coul. recip. Potential Pressure (bar) 8.44760e+03 -2.10353e+06 -2.20390e+04 Step Time 684 684.00000 Step Time 685 685.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.61373e+03 1.40196e+03 1.74566e+04 4.15809e+04 7.82983e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.31930e+03 1.26864e+04 1.67082e+05 1.73106e+05 -2.53484e+06 Coul. recip. Potential Pressure (bar) 8.44573e+03 -2.10400e+06 -2.20396e+04 Step Time 686 686.00000 Step Time 687 687.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.54593e+03 1.37248e+03 1.74418e+04 4.15802e+04 7.83018e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32050e+03 1.28836e+04 1.67084e+05 1.73160e+05 -2.53520e+06 Coul. recip. Potential Pressure (bar) 8.43486e+03 -2.10424e+06 -2.20432e+04 Step Time 688 688.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.60762e+03 1.39093e+03 1.74385e+04 4.15785e+04 7.82145e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32075e+03 1.26817e+04 1.67083e+05 1.73180e+05 -2.53529e+06 Coul. recip. Potential Pressure (bar) 8.43259e+03 -2.10443e+06 -2.20440e+04 Step Time 689 689.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.57818e+03 1.38905e+03 1.74290e+04 4.15779e+04 7.82693e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32152e+03 1.28960e+04 1.67083e+05 1.73213e+05 -2.53552e+06 Coul. recip. Potential Pressure (bar) 8.42564e+03 -2.10446e+06 -2.20463e+04 Step Time 690 690.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.65209e+03 1.40351e+03 1.74254e+04 4.15761e+04 7.81558e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32181e+03 1.26491e+04 1.67084e+05 1.73235e+05 -2.53562e+06 Coul. recip. Potential Pressure (bar) 8.42306e+03 -2.10471e+06 -2.20471e+04 Step Time 691 691.00000 Step Time 692 692.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.49396e+03 1.38608e+03 1.74216e+04 4.15761e+04 7.81942e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32212e+03 1.27622e+04 1.67084e+05 1.73247e+05 -2.53571e+06 Coul. recip. Potential Pressure (bar) 8.42016e+03 -2.10486e+06 -2.20481e+04 Step Time 693 693.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.68025e+03 1.40514e+03 1.74141e+04 4.15748e+04 7.81011e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32272e+03 1.26423e+04 1.67085e+05 1.73282e+05 -2.53590e+06 Coul. recip. Potential Pressure (bar) 8.41475e+03 -2.10494e+06 -2.20499e+04 Step Time 694 694.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.47696e+03 1.38634e+03 1.74099e+04 4.15746e+04 7.81587e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32306e+03 1.27979e+04 1.67085e+05 1.73295e+05 -2.53600e+06 Coul. recip. Potential Pressure (bar) 8.41159e+03 -2.10510e+06 -2.20509e+04 Step Time 695 695.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.76651e+03 1.41865e+03 1.74034e+04 4.15730e+04 7.80488e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32359e+03 1.26207e+04 1.67086e+05 1.73329e+05 -2.53617e+06 Coul. recip. Potential Pressure (bar) 8.40692e+03 -2.10511e+06 -2.20525e+04 Step Time 696 696.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.49841e+03 1.39695e+03 1.73989e+04 4.15732e+04 7.81377e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32395e+03 1.28476e+04 1.67085e+05 1.73340e+05 -2.53627e+06 Coul. recip. Potential Pressure (bar) 8.40351e+03 -2.10527e+06 -2.20536e+04 Step Time 697 697.00000 Step Time 698 698.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.49885e+03 1.39423e+03 1.73959e+04 4.15718e+04 7.80563e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32419e+03 1.26775e+04 1.67086e+05 1.73357e+05 -2.53635e+06 Coul. recip. Potential Pressure (bar) 8.40138e+03 -2.10551e+06 -2.20543e+04 Step Time 699 699.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.50692e+03 1.39113e+03 1.73831e+04 4.15713e+04 7.80959e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32524e+03 1.29442e+04 1.67087e+05 1.73405e+05 -2.53667e+06 Coul. recip. Potential Pressure (bar) 8.39197e+03 -2.10553e+06 -2.20575e+04 Step Time 700 700.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.54029e+03 1.40340e+03 1.73798e+04 4.15691e+04 7.79749e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32551e+03 1.26454e+04 1.67087e+05 1.73427e+05 -2.53676e+06 Coul. recip. Potential Pressure (bar) 8.38967e+03 -2.10586e+06 -2.20583e+04 Step Time 701 701.00000 Step Time 702 702.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.39565e+03 1.38732e+03 1.73754e+04 4.15690e+04 7.80200e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32586e+03 1.27748e+04 1.67087e+05 1.73441e+05 -2.53687e+06 Coul. recip. Potential Pressure (bar) 8.38641e+03 -2.10599e+06 -2.20594e+04 Step Time 703 703.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.57507e+03 1.40587e+03 1.73696e+04 4.15678e+04 7.79266e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32634e+03 1.26360e+04 1.67088e+05 1.73472e+05 -2.53702e+06 Coul. recip. Potential Pressure (bar) 8.38212e+03 -2.10607e+06 -2.20608e+04 Step Time 704 704.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.39283e+03 1.38964e+03 1.73650e+04 4.15677e+04 7.79920e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32673e+03 1.28133e+04 1.67088e+05 1.73486e+05 -2.53713e+06 Coul. recip. Potential Pressure (bar) 8.37869e+03 -2.10620e+06 -2.20620e+04 Step Time 705 705.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.66914e+03 1.42083e+03 1.73594e+04 4.15662e+04 7.78736e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32718e+03 1.26131e+04 1.67089e+05 1.73517e+05 -2.53728e+06 Coul. recip. Potential Pressure (bar) 8.37467e+03 -2.10621e+06 -2.20634e+04 Step Time 706 706.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.43631e+03 1.40298e+03 1.73547e+04 4.15664e+04 7.79740e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32758e+03 1.28712e+04 1.67088e+05 1.73530e+05 -2.53739e+06 Coul. recip. Potential Pressure (bar) 8.37111e+03 -2.10632e+06 -2.20645e+04 Step Time 707 707.00000 Step Time 708 708.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.39270e+03 1.39608e+03 1.73520e+04 4.15649e+04 7.78854e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32779e+03 1.26750e+04 1.67089e+05 1.73546e+05 -2.53746e+06 Coul. recip. Potential Pressure (bar) 8.36918e+03 -2.10663e+06 -2.20652e+04 Step Time 709 709.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.44710e+03 1.38760e+03 1.73340e+04 4.15641e+04 7.79172e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32931e+03 1.30309e+04 1.67091e+05 1.73618e+05 -2.53792e+06 Coul. recip. Potential Pressure (bar) 8.35589e+03 -2.10664e+06 -2.20697e+04 Step Time 710 710.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.41829e+03 1.40231e+03 1.73312e+04 4.15614e+04 7.77847e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32954e+03 1.26430e+04 1.67090e+05 1.73640e+05 -2.53800e+06 Coul. recip. Potential Pressure (bar) 8.35387e+03 -2.10711e+06 -2.20704e+04 Step Time 711 711.00000 Step Time 712 712.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.29722e+03 1.38752e+03 1.73260e+04 4.15614e+04 7.78348e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.32997e+03 1.27960e+04 1.67091e+05 1.73658e+05 -2.53813e+06 Coul. recip. Potential Pressure (bar) 8.35005e+03 -2.10721e+06 -2.20717e+04 Step Time 713 713.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.46231e+03 1.40743e+03 1.73212e+04 4.15601e+04 7.77360e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33037e+03 1.26290e+04 1.67091e+05 1.73685e+05 -2.53825e+06 Coul. recip. Potential Pressure (bar) 8.34659e+03 -2.10730e+06 -2.20729e+04 Step Time 714 714.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.31155e+03 1.39312e+03 1.73162e+04 4.15602e+04 7.78098e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33080e+03 1.28367e+04 1.67091e+05 1.73701e+05 -2.53838e+06 Coul. recip. Potential Pressure (bar) 8.34282e+03 -2.10738e+06 -2.20742e+04 Step Time 715 715.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.56375e+03 1.42457e+03 1.73114e+04 4.15585e+04 7.76841e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33120e+03 1.26040e+04 1.67092e+05 1.73731e+05 -2.53851e+06 Coul. recip. Potential Pressure (bar) 8.33937e+03 -2.10744e+06 -2.20754e+04 Step Time 716 716.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.38348e+03 1.41035e+03 1.73063e+04 4.15591e+04 7.77952e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33163e+03 1.29041e+04 1.67092e+05 1.73745e+05 -2.53863e+06 Coul. recip. Potential Pressure (bar) 8.33557e+03 -2.10745e+06 -2.20766e+04 Step Time 717 717.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.76859e+03 1.46303e+03 1.73016e+04 4.15570e+04 7.76223e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33202e+03 1.25729e+04 1.67093e+05 1.73778e+05 -2.53876e+06 Coul. recip. Potential Pressure (bar) 8.33220e+03 -2.10745e+06 -2.20778e+04 Step Time 718 718.00000 Step Time 719 719.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.24247e+03 1.40364e+03 1.72991e+04 4.15567e+04 7.76954e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33224e+03 1.26942e+04 1.67093e+05 1.73783e+05 -2.53883e+06 Coul. recip. Potential Pressure (bar) 8.33019e+03 -2.10798e+06 -2.20785e+04 Step Time 720 720.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.82344e+03 1.42271e+03 1.72725e+04 4.15561e+04 7.75169e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33454e+03 1.26280e+04 1.67098e+05 1.73904e+05 -2.53953e+06 Coul. recip. Potential Pressure (bar) 8.31053e+03 -2.10807e+06 -2.20852e+04 Step Time 721 721.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.15538e+03 1.36447e+03 1.72695e+04 4.15541e+04 7.76014e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33479e+03 1.28165e+04 1.67095e+05 1.73915e+05 -2.53960e+06 Coul. recip. Potential Pressure (bar) 8.30825e+03 -2.10868e+06 -2.20860e+04 Step Time 722 722.00000 Step Time 723 723.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.38629e+03 1.38957e+03 1.72642e+04 4.15516e+04 7.75174e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33523e+03 1.26242e+04 1.67095e+05 1.73947e+05 -2.53974e+06 Coul. recip. Potential Pressure (bar) 8.30454e+03 -2.10873e+06 -2.20873e+04 Step Time 724 724.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.18336e+03 1.38824e+03 1.72597e+04 4.15516e+04 7.76019e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33562e+03 1.28341e+04 1.67096e+05 1.73962e+05 -2.53985e+06 Coul. recip. Potential Pressure (bar) 8.30123e+03 -2.10883e+06 -2.20885e+04 Step Time 725 725.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.49529e+03 1.42027e+03 1.72548e+04 4.15500e+04 7.74560e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33604e+03 1.25940e+04 1.67096e+05 1.73993e+05 -2.53998e+06 Coul. recip. Potential Pressure (bar) 8.29755e+03 -2.10884e+06 -2.20897e+04 Step Time 726 726.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.26595e+03 1.41337e+03 1.72501e+04 4.15506e+04 7.75882e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33645e+03 1.29009e+04 1.67096e+05 1.74006e+05 -2.54010e+06 Coul. recip. Potential Pressure (bar) 8.29395e+03 -2.10888e+06 -2.20910e+04 Step Time 727 727.00000 Step Time 728 728.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.16813e+03 1.39834e+03 1.72477e+04 4.15488e+04 7.74810e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33665e+03 1.26600e+04 1.67097e+05 1.74023e+05 -2.54017e+06 Coul. recip. Potential Pressure (bar) 8.29220e+03 -2.10930e+06 -2.20916e+04 Step Time 729 729.00000 Step Time 730 730.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.10675e+03 1.37663e+03 1.72367e+04 4.15483e+04 7.74947e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33760e+03 1.28353e+04 1.67098e+05 1.74071e+05 -2.54046e+06 Coul. recip. Potential Pressure (bar) 8.28396e+03 -2.10946e+06 -2.20944e+04 Step Time 731 731.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.16971e+03 1.39161e+03 1.72336e+04 4.15469e+04 7.74120e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33786e+03 1.26532e+04 1.67098e+05 1.74091e+05 -2.54054e+06 Coul. recip. Potential Pressure (bar) 8.28171e+03 -2.10964e+06 -2.20952e+04 Step Time 732 732.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.12799e+03 1.38748e+03 1.72258e+04 4.15466e+04 7.74678e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33854e+03 1.28539e+04 1.67098e+05 1.74123e+05 -2.54075e+06 Coul. recip. Potential Pressure (bar) 8.27589e+03 -2.10967e+06 -2.20972e+04 Step Time 733 733.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.21697e+03 1.40229e+03 1.72224e+04 4.15450e+04 7.73605e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33883e+03 1.26238e+04 1.67099e+05 1.74146e+05 -2.54084e+06 Coul. recip. Potential Pressure (bar) 8.27345e+03 -2.10988e+06 -2.20981e+04 Step Time 734 734.00000 Step Time 735 735.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.06041e+03 1.38519e+03 1.72191e+04 4.15449e+04 7.73996e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33911e+03 1.27295e+04 1.67099e+05 1.74158e+05 -2.54093e+06 Coul. recip. Potential Pressure (bar) 8.27090e+03 -2.11003e+06 -2.20990e+04 Step Time 736 736.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.24638e+03 1.40313e+03 1.72119e+04 4.15437e+04 7.73113e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.33973e+03 1.26176e+04 1.67100e+05 1.74198e+05 -2.54112e+06 Coul. recip. Potential Pressure (bar) 8.26553e+03 -2.11010e+06 -2.21008e+04 Step Time 737 737.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.04185e+03 1.38452e+03 1.72083e+04 4.15436e+04 7.73689e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34005e+03 1.27637e+04 1.67100e+05 1.74211e+05 -2.54122e+06 Coul. recip. Potential Pressure (bar) 8.26277e+03 -2.11027e+06 -2.21018e+04 Step Time 738 738.00000 Step Time 739 739.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.08856e+03 1.38745e+03 1.72052e+04 4.15427e+04 7.73140e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34031e+03 1.26608e+04 1.67100e+05 1.74229e+05 -2.54130e+06 Coul. recip. Potential Pressure (bar) 8.26052e+03 -2.11039e+06 -2.21026e+04 Step Time 740 740.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.02881e+03 1.38246e+03 1.71974e+04 4.15422e+04 7.73395e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34100e+03 1.28002e+04 1.67100e+05 1.74263e+05 -2.54151e+06 Coul. recip. Potential Pressure (bar) 8.25466e+03 -2.11050e+06 -2.21047e+04 Step Time 741 741.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.11062e+03 1.39203e+03 1.71941e+04 4.15410e+04 7.72601e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34128e+03 1.26394e+04 1.67101e+05 1.74285e+05 -2.54160e+06 Coul. recip. Potential Pressure (bar) 8.25217e+03 -2.11065e+06 -2.21055e+04 Step Time 742 742.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.04357e+03 1.38874e+03 1.71876e+04 4.15409e+04 7.73185e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34183e+03 1.28423e+04 1.67101e+05 1.74311e+05 -2.54177e+06 Coul. recip. Potential Pressure (bar) 8.24733e+03 -2.11067e+06 -2.21072e+04 Step Time 743 743.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.17333e+03 1.40594e+03 1.71841e+04 4.15393e+04 7.72069e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34214e+03 1.26102e+04 1.67102e+05 1.74336e+05 -2.54187e+06 Coul. recip. Potential Pressure (bar) 8.24471e+03 -2.11085e+06 -2.21082e+04 Step Time 744 744.00000 Step Time 745 745.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.98199e+03 1.38620e+03 1.71811e+04 4.15393e+04 7.72506e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34239e+03 1.27154e+04 1.67102e+05 1.74347e+05 -2.54194e+06 Coul. recip. Potential Pressure (bar) 8.24248e+03 -2.11102e+06 -2.21089e+04 Step Time 746 746.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.20809e+03 1.40569e+03 1.71721e+04 4.15380e+04 7.71549e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34317e+03 1.26068e+04 1.67103e+05 1.74396e+05 -2.54219e+06 Coul. recip. Potential Pressure (bar) 8.23570e+03 -2.11110e+06 -2.21113e+04 Step Time 747 747.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.95651e+03 1.38384e+03 1.71688e+04 4.15379e+04 7.72168e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34346e+03 1.27532e+04 1.67103e+05 1.74408e+05 -2.54228e+06 Coul. recip. Potential Pressure (bar) 8.23321e+03 -2.11130e+06 -2.21122e+04 Step Time 748 748.00000 Step Time 749 749.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.02383e+03 1.38801e+03 1.71654e+04 4.15369e+04 7.71583e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34375e+03 1.26478e+04 1.67103e+05 1.74428e+05 -2.54237e+06 Coul. recip. Potential Pressure (bar) 8.23060e+03 -2.11142e+06 -2.21131e+04 Step Time 750 750.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.94725e+03 1.38341e+03 1.71593e+04 4.15366e+04 7.71945e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34428e+03 1.27874e+04 1.67103e+05 1.74455e+05 -2.54253e+06 Coul. recip. Potential Pressure (bar) 8.22607e+03 -2.11151e+06 -2.21147e+04 Step Time 751 751.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.05839e+03 1.39482e+03 1.71557e+04 4.15354e+04 7.71103e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34459e+03 1.26254e+04 1.67104e+05 1.74479e+05 -2.54264e+06 Coul. recip. Potential Pressure (bar) 8.22337e+03 -2.11164e+06 -2.21157e+04 Step Time 752 752.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.96460e+03 1.39031e+03 1.71502e+04 4.15355e+04 7.71779e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34507e+03 1.28314e+04 1.67104e+05 1.74501e+05 -2.54278e+06 Coul. recip. Potential Pressure (bar) 8.21916e+03 -2.11166e+06 -2.21171e+04 Step Time 753 753.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.13833e+03 1.41111e+03 1.71465e+04 4.15339e+04 7.70602e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34539e+03 1.25965e+04 1.67105e+05 1.74528e+05 -2.54289e+06 Coul. recip. Potential Pressure (bar) 8.21641e+03 -2.11179e+06 -2.21181e+04 Step Time 754 754.00000 Step Time 755 755.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.90664e+03 1.38755e+03 1.71438e+04 4.15338e+04 7.71082e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34562e+03 1.27012e+04 1.67105e+05 1.74537e+05 -2.54296e+06 Coul. recip. Potential Pressure (bar) 8.21440e+03 -2.11200e+06 -2.21188e+04 Step Time 756 756.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.17672e+03 1.40806e+03 1.71320e+04 4.15325e+04 7.70005e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34663e+03 1.25980e+04 1.67107e+05 1.74602e+05 -2.54329e+06 Coul. recip. Potential Pressure (bar) 8.20546e+03 -2.11210e+06 -2.21220e+04 Step Time 757 757.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.87089e+03 1.38199e+03 1.71290e+04 4.15322e+04 7.70657e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34690e+03 1.27449e+04 1.67106e+05 1.74613e+05 -2.54336e+06 Coul. recip. Potential Pressure (bar) 8.20314e+03 -2.11236e+06 -2.21228e+04 Step Time 758 758.00000 Step Time 759 759.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.96317e+03 1.38835e+03 1.71251e+04 4.15311e+04 7.70047e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34723e+03 1.26351e+04 1.67107e+05 1.74636e+05 -2.54347e+06 Coul. recip. Potential Pressure (bar) 8.20026e+03 -2.11246e+06 -2.21238e+04 Step Time 760 760.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.86388e+03 1.38352e+03 1.71202e+04 4.15310e+04 7.70491e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34767e+03 1.27765e+04 1.67107e+05 1.74658e+05 -2.54361e+06 Coul. recip. Potential Pressure (bar) 8.19650e+03 -2.11255e+06 -2.21252e+04 Step Time 761 761.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.00980e+03 1.39776e+03 1.71162e+04 4.15298e+04 7.69601e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34801e+03 1.26117e+04 1.67107e+05 1.74685e+05 -2.54372e+06 Coul. recip. Potential Pressure (bar) 8.19354e+03 -2.11265e+06 -2.21263e+04 Step Time 762 762.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.88373e+03 1.39163e+03 1.71114e+04 4.15299e+04 7.70343e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34843e+03 1.28215e+04 1.67107e+05 1.74704e+05 -2.54385e+06 Coul. recip. Potential Pressure (bar) 8.18988e+03 -2.11269e+06 -2.21275e+04 Step Time 763 763.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.10874e+03 1.41704e+03 1.71075e+04 4.15284e+04 7.69110e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34877e+03 1.25829e+04 1.67108e+05 1.74733e+05 -2.54396e+06 Coul. recip. Potential Pressure (bar) 8.18691e+03 -2.11277e+06 -2.21286e+04 Step Time 764 764.00000 Step Time 765 765.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.82979e+03 1.38887e+03 1.71051e+04 4.15283e+04 7.69634e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.34897e+03 1.26872e+04 1.67108e+05 1.74740e+05 -2.54402e+06 Coul. recip. Potential Pressure (bar) 8.18505e+03 -2.11303e+06 -2.21293e+04 Step Time 766 766.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.14594e+03 1.40807e+03 1.70885e+04 4.15268e+04 7.68376e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35041e+03 1.25934e+04 1.67111e+05 1.74832e+05 -2.54449e+06 Coul. recip. Potential Pressure (bar) 8.17245e+03 -2.11320e+06 -2.21338e+04 Step Time 767 767.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.77749e+03 1.37749e+03 1.70857e+04 4.15262e+04 7.69052e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35065e+03 1.27407e+04 1.67110e+05 1.74842e+05 -2.54456e+06 Coul. recip. Potential Pressure (bar) 8.17029e+03 -2.11352e+06 -2.21345e+04 Step Time 768 768.00000 Step Time 769 769.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.90149e+03 1.38776e+03 1.70813e+04 4.15249e+04 7.68419e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35104e+03 1.26222e+04 1.67110e+05 1.74870e+05 -2.54469e+06 Coul. recip. Potential Pressure (bar) 8.16700e+03 -2.11360e+06 -2.21357e+04 Step Time 770 770.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.77296e+03 1.38271e+03 1.70771e+04 4.15248e+04 7.68936e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35141e+03 1.27673e+04 1.67110e+05 1.74889e+05 -2.54480e+06 Coul. recip. Potential Pressure (bar) 8.16374e+03 -2.11370e+06 -2.21369e+04 Step Time 771 771.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.95951e+03 1.40065e+03 1.70728e+04 4.15236e+04 7.67972e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35178e+03 1.25981e+04 1.67111e+05 1.74918e+05 -2.54493e+06 Coul. recip. Potential Pressure (bar) 8.16051e+03 -2.11377e+06 -2.21381e+04 Step Time 772 772.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.79550e+03 1.39281e+03 1.70686e+04 4.15238e+04 7.68803e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35216e+03 1.28127e+04 1.67111e+05 1.74935e+05 -2.54504e+06 Coul. recip. Potential Pressure (bar) 8.15728e+03 -2.11383e+06 -2.21392e+04 Step Time 773 773.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.07921e+03 1.42358e+03 1.70644e+04 4.15223e+04 7.67488e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35251e+03 1.25694e+04 1.67112e+05 1.74966e+05 -2.54517e+06 Coul. recip. Potential Pressure (bar) 8.15411e+03 -2.11386e+06 -2.21404e+04 Step Time 774 774.00000 Step Time 775 775.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.74601e+03 1.39009e+03 1.70622e+04 4.15221e+04 7.68051e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35271e+03 1.26733e+04 1.67112e+05 1.74973e+05 -2.54522e+06 Coul. recip. Potential Pressure (bar) 8.15245e+03 -2.11418e+06 -2.21410e+04 Step Time 776 776.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.10399e+03 1.40091e+03 1.70361e+04 4.15203e+04 7.66537e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35504e+03 1.26005e+04 1.67116e+05 1.75119e+05 -2.54597e+06 Coul. recip. Potential Pressure (bar) 8.13236e+03 -2.11453e+06 -2.21482e+04 Step Time 777 777.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.66395e+03 1.36676e+03 1.70336e+04 4.15191e+04 7.67168e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35526e+03 1.27474e+04 1.67115e+05 1.75129e+05 -2.54603e+06 Coul. recip. Potential Pressure (bar) 8.13035e+03 -2.11491e+06 -2.21489e+04 Step Time 778 778.00000 Step Time 779 779.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.82923e+03 1.38505e+03 1.70286e+04 4.15173e+04 7.66516e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35570e+03 1.26082e+04 1.67115e+05 1.75163e+05 -2.54617e+06 Coul. recip. Potential Pressure (bar) 8.12673e+03 -2.11499e+06 -2.21502e+04 Step Time 780 780.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.66500e+03 1.38072e+03 1.70249e+04 4.15173e+04 7.67128e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35603e+03 1.27616e+04 1.67115e+05 1.75179e+05 -2.54628e+06 Coul. recip. Potential Pressure (bar) 8.12382e+03 -2.11510e+06 -2.21513e+04 Step Time 781 781.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.89392e+03 1.40298e+03 1.70205e+04 4.15161e+04 7.66060e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35643e+03 1.25844e+04 1.67116e+05 1.75210e+05 -2.54641e+06 Coul. recip. Potential Pressure (bar) 8.12041e+03 -2.11514e+06 -2.21525e+04 Step Time 782 782.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.69165e+03 1.39414e+03 1.70166e+04 4.15164e+04 7.66998e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35679e+03 1.28070e+04 1.67116e+05 1.75225e+05 -2.54651e+06 Coul. recip. Potential Pressure (bar) 8.11734e+03 -2.11522e+06 -2.21536e+04 Step Time 783 783.00000 Step Time 784 784.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.67931e+03 1.38869e+03 1.70144e+04 4.15152e+04 7.66233e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35697e+03 1.26414e+04 1.67116e+05 1.75241e+05 -2.54658e+06 Coul. recip. Potential Pressure (bar) 8.11571e+03 -2.11546e+06 -2.21542e+04 Step Time 785 785.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.69427e+03 1.38178e+03 1.69990e+04 4.15145e+04 7.66563e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35838e+03 1.29230e+04 1.67118e+05 1.75324e+05 -2.54702e+06 Coul. recip. Potential Pressure (bar) 8.10377e+03 -2.11555e+06 -2.21585e+04 Step Time 786 786.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.70575e+03 1.39521e+03 1.69966e+04 4.15124e+04 7.65421e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35859e+03 1.26096e+04 1.67118e+05 1.75346e+05 -2.54709e+06 Coul. recip. Potential Pressure (bar) 8.10201e+03 -2.11590e+06 -2.21592e+04 Step Time 787 787.00000 Step Time 788 788.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.59461e+03 1.38292e+03 1.69926e+04 4.15125e+04 7.65901e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35896e+03 1.27401e+04 1.67118e+05 1.75364e+05 -2.54720e+06 Coul. recip. Potential Pressure (bar) 8.09879e+03 -2.11599e+06 -2.21603e+04 Step Time 789 789.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.73628e+03 1.39880e+03 1.69887e+04 4.15114e+04 7.65091e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35932e+03 1.25974e+04 1.67119e+05 1.75392e+05 -2.54732e+06 Coul. recip. Potential Pressure (bar) 8.09587e+03 -2.11608e+06 -2.21615e+04 Step Time 790 790.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.60054e+03 1.38688e+03 1.69846e+04 4.15116e+04 7.65749e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.35970e+03 1.27747e+04 1.67119e+05 1.75410e+05 -2.54743e+06 Coul. recip. Potential Pressure (bar) 8.09260e+03 -2.11614e+06 -2.21626e+04 Step Time 791 791.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.81587e+03 1.41199e+03 1.69807e+04 4.15102e+04 7.64695e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36005e+03 1.25740e+04 1.67120e+05 1.75441e+05 -2.54755e+06 Coul. recip. Potential Pressure (bar) 8.08967e+03 -2.11621e+06 -2.21637e+04 Step Time 792 792.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.64700e+03 1.39944e+03 1.69766e+04 4.15107e+04 7.65673e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36044e+03 1.28304e+04 1.67119e+05 1.75457e+05 -2.54766e+06 Coul. recip. Potential Pressure (bar) 8.08638e+03 -2.11623e+06 -2.21649e+04 Step Time 793 793.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.97511e+03 1.44105e+03 1.69728e+04 4.15090e+04 7.64220e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36079e+03 1.25443e+04 1.67121e+05 1.75490e+05 -2.54778e+06 Coul. recip. Potential Pressure (bar) 8.08346e+03 -2.11624e+06 -2.21660e+04 Step Time 794 794.00000 Step Time 795 795.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.55980e+03 1.39562e+03 1.69707e+04 4.15088e+04 7.64868e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36098e+03 1.26579e+04 1.67120e+05 1.75496e+05 -2.54784e+06 Coul. recip. Potential Pressure (bar) 8.08179e+03 -2.11665e+06 -2.21666e+04 Step Time 796 796.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 9.01571e+03 1.40939e+03 1.69486e+04 4.15081e+04 7.63455e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36308e+03 1.25871e+04 1.67125e+05 1.75628e+05 -2.54849e+06 Coul. recip. Potential Pressure (bar) 8.06452e+03 -2.11680e+06 -2.21729e+04 Step Time 797 797.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.48691e+03 1.36589e+03 1.69461e+04 4.15066e+04 7.64222e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36331e+03 1.27533e+04 1.67123e+05 1.75639e+05 -2.54856e+06 Coul. recip. Potential Pressure (bar) 8.06255e+03 -2.11727e+06 -2.21736e+04 Step Time 798 798.00000 Step Time 799 799.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.68071e+03 1.38645e+03 1.69418e+04 4.15046e+04 7.63530e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36372e+03 1.25910e+04 1.67123e+05 1.75672e+05 -2.54869e+06 Coul. recip. Potential Pressure (bar) 8.05922e+03 -2.11733e+06 -2.21749e+04 Step Time 800 800.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.50135e+03 1.38327e+03 1.69381e+04 4.15047e+04 7.64262e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36407e+03 1.27700e+04 1.67123e+05 1.75689e+05 -2.54879e+06 Coul. recip. Potential Pressure (bar) 8.05638e+03 -2.11742e+06 -2.21759e+04 Step Time 801 801.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.76791e+03 1.40980e+03 1.69341e+04 4.15034e+04 7.63064e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36446e+03 1.25640e+04 1.67124e+05 1.75720e+05 -2.54892e+06 Coul. recip. Potential Pressure (bar) 8.05317e+03 -2.11744e+06 -2.21771e+04 Step Time 802 802.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.55364e+03 1.40152e+03 1.69303e+04 4.15039e+04 7.64200e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36483e+03 1.28251e+04 1.67124e+05 1.75735e+05 -2.54902e+06 Coul. recip. Potential Pressure (bar) 8.05015e+03 -2.11750e+06 -2.21782e+04 Step Time 803 803.00000 Step Time 804 804.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.50736e+03 1.39221e+03 1.69284e+04 4.15025e+04 7.63324e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36501e+03 1.26259e+04 1.67124e+05 1.75752e+05 -2.54908e+06 Coul. recip. Potential Pressure (bar) 8.04866e+03 -2.11780e+06 -2.21787e+04 Step Time 805 805.00000 Step Time 806 806.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.44701e+03 1.37655e+03 1.69201e+04 4.15022e+04 7.63516e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36580e+03 1.27636e+04 1.67126e+05 1.75798e+05 -2.54932e+06 Coul. recip. Potential Pressure (bar) 8.04210e+03 -2.11795e+06 -2.21811e+04 Step Time 807 807.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.51432e+03 1.38818e+03 1.69176e+04 4.15010e+04 7.62834e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36605e+03 1.26172e+04 1.67126e+05 1.75819e+05 -2.54941e+06 Coul. recip. Potential Pressure (bar) 8.04010e+03 -2.11809e+06 -2.21819e+04 Step Time 808 808.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.45617e+03 1.38270e+03 1.69117e+04 4.15008e+04 7.63350e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36663e+03 1.27817e+04 1.67126e+05 1.75851e+05 -2.54957e+06 Coul. recip. Potential Pressure (bar) 8.03543e+03 -2.11813e+06 -2.21836e+04 Step Time 809 809.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.55417e+03 1.39617e+03 1.69088e+04 4.14994e+04 7.62455e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36690e+03 1.25924e+04 1.67127e+05 1.75875e+05 -2.54966e+06 Coul. recip. Potential Pressure (bar) 8.03323e+03 -2.11828e+06 -2.21844e+04 Step Time 810 810.00000 Step Time 811 811.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.41953e+03 1.38193e+03 1.69062e+04 4.14994e+04 7.62813e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36715e+03 1.26831e+04 1.67127e+05 1.75887e+05 -2.54974e+06 Coul. recip. Potential Pressure (bar) 8.03117e+03 -2.11841e+06 -2.21852e+04 Step Time 812 812.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.57793e+03 1.39655e+03 1.68998e+04 4.14983e+04 7.62093e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36779e+03 1.25862e+04 1.67128e+05 1.75932e+05 -2.54994e+06 Coul. recip. Potential Pressure (bar) 8.02609e+03 -2.11850e+06 -2.21871e+04 Step Time 813 813.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.39946e+03 1.38079e+03 1.68970e+04 4.14982e+04 7.62605e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36808e+03 1.27115e+04 1.67128e+05 1.75945e+05 -2.55002e+06 Coul. recip. Potential Pressure (bar) 8.02374e+03 -2.11864e+06 -2.21879e+04 Step Time 814 814.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.64576e+03 1.40661e+03 1.68917e+04 4.14970e+04 7.61734e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36859e+03 1.25666e+04 1.67129e+05 1.75984e+05 -2.55018e+06 Coul. recip. Potential Pressure (bar) 8.01961e+03 -2.11865e+06 -2.21895e+04 Step Time 815 815.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.40350e+03 1.38742e+03 1.68886e+04 4.14971e+04 7.62507e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36890e+03 1.27496e+04 1.67128e+05 1.75997e+05 -2.55027e+06 Coul. recip. Potential Pressure (bar) 8.01708e+03 -2.11881e+06 -2.21904e+04 Step Time 816 816.00000 Step Time 817 817.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.43999e+03 1.38830e+03 1.68863e+04 4.14961e+04 7.61867e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36913e+03 1.26168e+04 1.67129e+05 1.76016e+05 -2.55034e+06 Coul. recip. Potential Pressure (bar) 8.01529e+03 -2.11896e+06 -2.21910e+04 Step Time 818 818.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.40683e+03 1.38512e+03 1.68789e+04 4.14960e+04 7.62332e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.36988e+03 1.28071e+04 1.67130e+05 1.76059e+05 -2.55056e+06 Coul. recip. Potential Pressure (bar) 8.00931e+03 -2.11900e+06 -2.21933e+04 Step Time 819 819.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.47991e+03 1.39563e+03 1.68763e+04 4.14944e+04 7.61389e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37013e+03 1.25904e+04 1.67130e+05 1.76081e+05 -2.55064e+06 Coul. recip. Potential Pressure (bar) 8.00735e+03 -2.11920e+06 -2.21940e+04 Step Time 820 820.00000 Step Time 821 821.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.35180e+03 1.38235e+03 1.68734e+04 4.14944e+04 7.61794e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37042e+03 1.26927e+04 1.67130e+05 1.76096e+05 -2.55073e+06 Coul. recip. Potential Pressure (bar) 8.00496e+03 -2.11931e+06 -2.21949e+04 Step Time 822 822.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.50992e+03 1.39727e+03 1.68685e+04 4.14934e+04 7.61065e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37091e+03 1.25816e+04 1.67131e+05 1.76132e+05 -2.55088e+06 Coul. recip. Potential Pressure (bar) 8.00113e+03 -2.11938e+06 -2.21963e+04 Step Time 823 823.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.34165e+03 1.38286e+03 1.68654e+04 4.14934e+04 7.61646e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37122e+03 1.27233e+04 1.67131e+05 1.76147e+05 -2.55097e+06 Coul. recip. Potential Pressure (bar) 7.99859e+03 -2.11950e+06 -2.21972e+04 Step Time 824 824.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.58358e+03 1.40827e+03 1.68610e+04 4.14922e+04 7.60721e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37167e+03 1.25613e+04 1.67132e+05 1.76182e+05 -2.55111e+06 Coul. recip. Potential Pressure (bar) 7.99511e+03 -2.11951e+06 -2.21986e+04 Step Time 825 825.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.35995e+03 1.39119e+03 1.68578e+04 4.14924e+04 7.61572e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37200e+03 1.27675e+04 1.67132e+05 1.76196e+05 -2.55120e+06 Coul. recip. Potential Pressure (bar) 7.99246e+03 -2.11962e+06 -2.21995e+04 Step Time 826 826.00000 Step Time 827 827.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.36967e+03 1.38939e+03 1.68557e+04 4.14913e+04 7.60889e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37221e+03 1.26159e+04 1.67132e+05 1.76214e+05 -2.55127e+06 Coul. recip. Potential Pressure (bar) 7.99083e+03 -2.11982e+06 -2.22001e+04 Step Time 828 828.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.36777e+03 1.38496e+03 1.68459e+04 4.14911e+04 7.61360e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37322e+03 1.28508e+04 1.67133e+05 1.76272e+05 -2.55157e+06 Coul. recip. Potential Pressure (bar) 7.98290e+03 -2.11985e+06 -2.22031e+04 Step Time 829 829.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.40829e+03 1.39609e+03 1.68436e+04 4.14892e+04 7.60331e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37344e+03 1.25871e+04 1.67133e+05 1.76295e+05 -2.55164e+06 Coul. recip. Potential Pressure (bar) 7.98107e+03 -2.12012e+06 -2.22038e+04 Step Time 830 830.00000 Step Time 831 831.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.28741e+03 1.38274e+03 1.68404e+04 4.14893e+04 7.60788e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37377e+03 1.27051e+04 1.67134e+05 1.76311e+05 -2.55173e+06 Coul. recip. Potential Pressure (bar) 7.97851e+03 -2.12022e+06 -2.22047e+04 Step Time 832 832.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.44124e+03 1.39866e+03 1.68364e+04 4.14883e+04 7.60022e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37418e+03 1.25768e+04 1.67135e+05 1.76343e+05 -2.55186e+06 Coul. recip. Potential Pressure (bar) 7.97535e+03 -2.12028e+06 -2.22059e+04 Step Time 833 833.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.28743e+03 1.38497e+03 1.68331e+04 4.14884e+04 7.60662e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37453e+03 1.27384e+04 1.67135e+05 1.76359e+05 -2.55196e+06 Coul. recip. Potential Pressure (bar) 7.97254e+03 -2.12038e+06 -2.22069e+04 Step Time 834 834.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.52129e+03 1.41092e+03 1.68293e+04 4.14871e+04 7.59674e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37492e+03 1.25551e+04 1.67136e+05 1.76392e+05 -2.55208e+06 Coul. recip. Potential Pressure (bar) 7.96957e+03 -2.12040e+06 -2.22081e+04 Step Time 835 835.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.32279e+03 1.39562e+03 1.68258e+04 4.14875e+04 7.60617e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37528e+03 1.27893e+04 1.67135e+05 1.76407e+05 -2.55218e+06 Coul. recip. Potential Pressure (bar) 7.96669e+03 -2.12047e+06 -2.22091e+04 Step Time 836 836.00000 Step Time 837 837.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.29810e+03 1.39098e+03 1.68240e+04 4.14862e+04 7.59878e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37546e+03 1.26148e+04 1.67136e+05 1.76424e+05 -2.55225e+06 Coul. recip. Potential Pressure (bar) 7.96522e+03 -2.12072e+06 -2.22097e+04 Step Time 838 838.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.33101e+03 1.38061e+03 1.68099e+04 4.14858e+04 7.60325e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37693e+03 1.29259e+04 1.67138e+05 1.76511e+05 -2.55267e+06 Coul. recip. Potential Pressure (bar) 7.95384e+03 -2.12075e+06 -2.22139e+04 Step Time 839 839.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.32038e+03 1.39399e+03 1.68080e+04 4.14835e+04 7.59210e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37713e+03 1.25887e+04 1.67138e+05 1.76534e+05 -2.55274e+06 Coul. recip. Potential Pressure (bar) 7.95231e+03 -2.12114e+06 -2.22145e+04 Step Time 840 840.00000 Step Time 841 841.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.22142e+03 1.38205e+03 1.68042e+04 4.14836e+04 7.59692e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37753e+03 1.27267e+04 1.67138e+05 1.76555e+05 -2.55286e+06 Coul. recip. Potential Pressure (bar) 7.94911e+03 -2.12122e+06 -2.22157e+04 Step Time 842 842.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.36253e+03 1.39936e+03 1.68009e+04 4.14826e+04 7.58882e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37787e+03 1.25727e+04 1.67139e+05 1.76583e+05 -2.55296e+06 Coul. recip. Potential Pressure (bar) 7.94652e+03 -2.12130e+06 -2.22167e+04 Step Time 843 843.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.23557e+03 1.38730e+03 1.67972e+04 4.14827e+04 7.59587e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37826e+03 1.27625e+04 1.67138e+05 1.76602e+05 -2.55307e+06 Coul. recip. Potential Pressure (bar) 7.94345e+03 -2.12134e+06 -2.22178e+04 Step Time 844 844.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.44802e+03 1.41372e+03 1.67939e+04 4.14813e+04 7.58531e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37860e+03 1.25485e+04 1.67140e+05 1.76632e+05 -2.55318e+06 Coul. recip. Potential Pressure (bar) 7.94084e+03 -2.12141e+06 -2.22188e+04 Step Time 845 845.00000 Step Time 846 846.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.20231e+03 1.38690e+03 1.67921e+04 4.14813e+04 7.58999e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.37879e+03 1.26444e+04 1.67139e+05 1.76640e+05 -2.55324e+06 Coul. recip. Potential Pressure (bar) 7.93931e+03 -2.12163e+06 -2.22194e+04 Step Time 847 847.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.46273e+03 1.39824e+03 1.67763e+04 4.14797e+04 7.57950e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38049e+03 1.25655e+04 1.67142e+05 1.76752e+05 -2.55374e+06 Coul. recip. Potential Pressure (bar) 7.92632e+03 -2.12186e+06 -2.22243e+04 Step Time 848 848.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.15125e+03 1.37321e+03 1.67742e+04 4.14791e+04 7.58562e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38070e+03 1.26968e+04 1.67141e+05 1.76763e+05 -2.55380e+06 Coul. recip. Potential Pressure (bar) 7.92452e+03 -2.12212e+06 -2.22249e+04 Step Time 849 849.00000 Step Time 850 850.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.26845e+03 1.38404e+03 1.67704e+04 4.14778e+04 7.58023e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38109e+03 1.25875e+04 1.67142e+05 1.76793e+05 -2.55392e+06 Coul. recip. Potential Pressure (bar) 7.92154e+03 -2.12220e+06 -2.22260e+04 Step Time 851 851.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.14608e+03 1.37903e+03 1.67672e+04 4.14777e+04 7.58503e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38145e+03 1.27161e+04 1.67142e+05 1.76812e+05 -2.55402e+06 Coul. recip. Potential Pressure (bar) 7.91883e+03 -2.12228e+06 -2.22271e+04 Step Time 852 852.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.31807e+03 1.39569e+03 1.67637e+04 4.14766e+04 7.57659e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38182e+03 1.25655e+04 1.67143e+05 1.76842e+05 -2.55414e+06 Coul. recip. Potential Pressure (bar) 7.91595e+03 -2.12234e+06 -2.22282e+04 Step Time 853 853.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.15960e+03 1.38738e+03 1.67603e+04 4.14768e+04 7.58415e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38217e+03 1.27543e+04 1.67143e+05 1.76860e+05 -2.55424e+06 Coul. recip. Potential Pressure (bar) 7.91320e+03 -2.12241e+06 -2.22292e+04 Step Time 854 854.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.41955e+03 1.41466e+03 1.67569e+04 4.14754e+04 7.57271e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38254e+03 1.25390e+04 1.67144e+05 1.76892e+05 -2.55435e+06 Coul. recip. Potential Pressure (bar) 7.91033e+03 -2.12243e+06 -2.22302e+04 Step Time 855 855.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.22461e+03 1.40415e+03 1.67535e+04 4.14760e+04 7.58422e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38291e+03 1.28166e+04 1.67144e+05 1.76908e+05 -2.55445e+06 Coul. recip. Potential Pressure (bar) 7.90750e+03 -2.12244e+06 -2.22313e+04 Step Time 856 856.00000 Step Time 857 857.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.15495e+03 1.39379e+03 1.67519e+04 4.14745e+04 7.57538e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38308e+03 1.26038e+04 1.67144e+05 1.76925e+05 -2.55451e+06 Coul. recip. Potential Pressure (bar) 7.90619e+03 -2.12278e+06 -2.22318e+04 Step Time 858 858.00000 Step Time 859 859.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.09808e+03 1.37327e+03 1.67434e+04 4.14743e+04 7.57766e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38399e+03 1.27573e+04 1.67146e+05 1.76980e+05 -2.55478e+06 Coul. recip. Potential Pressure (bar) 7.89910e+03 -2.12293e+06 -2.22345e+04 Step Time 860 860.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.16154e+03 1.38668e+03 1.67413e+04 4.14730e+04 7.57085e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38422e+03 1.25980e+04 1.67146e+05 1.77001e+05 -2.55485e+06 Coul. recip. Potential Pressure (bar) 7.89743e+03 -2.12307e+06 -2.22351e+04 Step Time 861 861.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.11973e+03 1.38272e+03 1.67355e+04 4.14728e+04 7.57646e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38485e+03 1.27751e+04 1.67146e+05 1.77037e+05 -2.55503e+06 Coul. recip. Potential Pressure (bar) 7.89257e+03 -2.12309e+06 -2.22369e+04 Step Time 862 862.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.20451e+03 1.39583e+03 1.67331e+04 4.14714e+04 7.56742e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38511e+03 1.25706e+04 1.67147e+05 1.77061e+05 -2.55511e+06 Coul. recip. Potential Pressure (bar) 7.89072e+03 -2.12327e+06 -2.22377e+04 Step Time 863 863.00000 Step Time 864 864.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.07274e+03 1.38146e+03 1.67308e+04 4.14715e+04 7.57109e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38536e+03 1.26676e+04 1.67147e+05 1.77075e+05 -2.55518e+06 Coul. recip. Potential Pressure (bar) 7.88867e+03 -2.12338e+06 -2.22384e+04 Step Time 865 865.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.23268e+03 1.39701e+03 1.67258e+04 4.14705e+04 7.56411e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38590e+03 1.25637e+04 1.67148e+05 1.77115e+05 -2.55535e+06 Coul. recip. Potential Pressure (bar) 7.88455e+03 -2.12344e+06 -2.22400e+04 Step Time 866 866.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.05995e+03 1.38120e+03 1.67231e+04 4.14704e+04 7.56951e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38618e+03 1.26973e+04 1.67148e+05 1.77129e+05 -2.55543e+06 Coul. recip. Potential Pressure (bar) 7.88233e+03 -2.12357e+06 -2.22408e+04 Step Time 867 867.00000 Step Time 868 868.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.10445e+03 1.38416e+03 1.67210e+04 4.14697e+04 7.56493e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38641e+03 1.26048e+04 1.67148e+05 1.77148e+05 -2.55550e+06 Coul. recip. Potential Pressure (bar) 7.88054e+03 -2.12367e+06 -2.22415e+04 Step Time 869 869.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.05058e+03 1.37917e+03 1.67152e+04 4.14693e+04 7.56789e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38706e+03 1.27292e+04 1.67149e+05 1.77187e+05 -2.55569e+06 Coul. recip. Potential Pressure (bar) 7.87559e+03 -2.12376e+06 -2.22433e+04 Step Time 870 870.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.12622e+03 1.38771e+03 1.67128e+04 4.14682e+04 7.56125e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38732e+03 1.25856e+04 1.67149e+05 1.77209e+05 -2.55577e+06 Coul. recip. Potential Pressure (bar) 7.87365e+03 -2.12389e+06 -2.22441e+04 Step Time 871 871.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.06299e+03 1.38405e+03 1.67081e+04 4.14683e+04 7.56696e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38783e+03 1.27656e+04 1.67150e+05 1.77239e+05 -2.55592e+06 Coul. recip. Potential Pressure (bar) 7.86968e+03 -2.12390e+06 -2.22456e+04 Step Time 872 872.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.18112e+03 1.39897e+03 1.67056e+04 4.14669e+04 7.55753e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38811e+03 1.25589e+04 1.67150e+05 1.77264e+05 -2.55600e+06 Coul. recip. Potential Pressure (bar) 7.86767e+03 -2.12404e+06 -2.22464e+04 Step Time 873 873.00000 Step Time 874 874.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.02155e+03 1.38254e+03 1.67035e+04 4.14669e+04 7.56167e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38834e+03 1.26557e+04 1.67150e+05 1.77276e+05 -2.55607e+06 Coul. recip. Potential Pressure (bar) 7.86584e+03 -2.12418e+06 -2.22470e+04 Step Time 875 875.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.21467e+03 1.39925e+03 1.66973e+04 4.14658e+04 7.55412e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38902e+03 1.25541e+04 1.67152e+05 1.77326e+05 -2.55627e+06 Coul. recip. Potential Pressure (bar) 7.86067e+03 -2.12424e+06 -2.22490e+04 Step Time 876 876.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.00377e+03 1.38093e+03 1.66949e+04 4.14658e+04 7.55992e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38928e+03 1.26884e+04 1.67151e+05 1.77339e+05 -2.55634e+06 Coul. recip. Potential Pressure (bar) 7.85865e+03 -2.12440e+06 -2.22498e+04 Step Time 877 877.00000 Step Time 878 878.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.06510e+03 1.38482e+03 1.66926e+04 4.14650e+04 7.55508e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.38954e+03 1.25937e+04 1.67152e+05 1.77360e+05 -2.55642e+06 Coul. recip. Potential Pressure (bar) 7.85667e+03 -2.12449e+06 -2.22505e+04 Step Time 879 879.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.99717e+03 1.38015e+03 1.66881e+04 4.14648e+04 7.55868e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39004e+03 1.27185e+04 1.67152e+05 1.77390e+05 -2.55657e+06 Coul. recip. Potential Pressure (bar) 7.85283e+03 -2.12456e+06 -2.22520e+04 Step Time 880 880.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.09677e+03 1.39017e+03 1.66855e+04 4.14637e+04 7.55162e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39032e+03 1.25735e+04 1.67153e+05 1.77414e+05 -2.55666e+06 Coul. recip. Potential Pressure (bar) 7.85071e+03 -2.12467e+06 -2.22528e+04 Step Time 881 881.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.01119e+03 1.38540e+03 1.66815e+04 4.14639e+04 7.55794e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39077e+03 1.27568e+04 1.67153e+05 1.77439e+05 -2.55678e+06 Coul. recip. Potential Pressure (bar) 7.84731e+03 -2.12468e+06 -2.22541e+04 Step Time 882 882.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.16552e+03 1.40327e+03 1.66788e+04 4.14625e+04 7.54783e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39106e+03 1.25468e+04 1.67154e+05 1.77466e+05 -2.55688e+06 Coul. recip. Potential Pressure (bar) 7.84512e+03 -2.12479e+06 -2.22549e+04 Step Time 883 883.00000 Step Time 884 884.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.97306e+03 1.38376e+03 1.66769e+04 4.14625e+04 7.55240e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39127e+03 1.26439e+04 1.67154e+05 1.77476e+05 -2.55694e+06 Coul. recip. Potential Pressure (bar) 7.84346e+03 -2.12496e+06 -2.22555e+04 Step Time 885 885.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.20305e+03 1.40143e+03 1.66689e+04 4.14613e+04 7.54397e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39218e+03 1.25460e+04 1.67156e+05 1.77541e+05 -2.55720e+06 Coul. recip. Potential Pressure (bar) 7.83670e+03 -2.12503e+06 -2.22581e+04 Step Time 886 886.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.94798e+03 1.37976e+03 1.66668e+04 4.14611e+04 7.55007e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39241e+03 1.26811e+04 1.67155e+05 1.77553e+05 -2.55727e+06 Coul. recip. Potential Pressure (bar) 7.83485e+03 -2.12523e+06 -2.22588e+04 Step Time 887 887.00000 Step Time 888 888.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.02961e+03 1.38533e+03 1.66641e+04 4.14603e+04 7.54493e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39271e+03 1.25827e+04 1.67156e+05 1.77577e+05 -2.55736e+06 Coul. recip. Potential Pressure (bar) 7.83259e+03 -2.12532e+06 -2.22597e+04 Step Time 889 889.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.94283e+03 1.38043e+03 1.66604e+04 4.14602e+04 7.54915e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39312e+03 1.27095e+04 1.67156e+05 1.77601e+05 -2.55748e+06 Coul. recip. Potential Pressure (bar) 7.82945e+03 -2.12538e+06 -2.22609e+04 Step Time 890 890.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.07105e+03 1.39272e+03 1.66577e+04 4.14591e+04 7.54152e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39344e+03 1.25616e+04 1.67157e+05 1.77628e+05 -2.55758e+06 Coul. recip. Potential Pressure (bar) 7.82714e+03 -2.12546e+06 -2.22617e+04 Step Time 891 891.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.95840e+03 1.38654e+03 1.66542e+04 4.14593e+04 7.54846e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39383e+03 1.27489e+04 1.67157e+05 1.77649e+05 -2.55769e+06 Coul. recip. Potential Pressure (bar) 7.82416e+03 -2.12549e+06 -2.22629e+04 Step Time 892 892.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.15517e+03 1.40820e+03 1.66513e+04 4.14579e+04 7.53780e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39415e+03 1.25348e+04 1.67158e+05 1.77678e+05 -2.55779e+06 Coul. recip. Potential Pressure (bar) 7.82176e+03 -2.12556e+06 -2.22638e+04 Step Time 893 893.00000 Step Time 894 894.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.92409e+03 1.38493e+03 1.66497e+04 4.14579e+04 7.54256e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39434e+03 1.26322e+04 1.67158e+05 1.77687e+05 -2.55784e+06 Coul. recip. Potential Pressure (bar) 7.82028e+03 -2.12577e+06 -2.22643e+04 Step Time 895 895.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.19331e+03 1.40185e+03 1.66384e+04 4.14566e+04 7.53293e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39562e+03 1.25411e+04 1.67160e+05 1.77778e+05 -2.55822e+06 Coul. recip. Potential Pressure (bar) 7.81071e+03 -2.12588e+06 -2.22680e+04 Step Time 896 896.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.88752e+03 1.37662e+03 1.66365e+04 4.14562e+04 7.53913e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39584e+03 1.26768e+04 1.67160e+05 1.77789e+05 -2.55828e+06 Coul. recip. Potential Pressure (bar) 7.80893e+03 -2.12613e+06 -2.22686e+04 Step Time 897 897.00000 Step Time 898 898.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.99478e+03 1.38511e+03 1.66334e+04 4.14552e+04 7.53364e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39619e+03 1.25717e+04 1.67160e+05 1.77817e+05 -2.55839e+06 Coul. recip. Potential Pressure (bar) 7.80634e+03 -2.12621e+06 -2.22696e+04 Step Time 899 899.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.88381e+03 1.37990e+03 1.66303e+04 4.14551e+04 7.53846e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39655e+03 1.27017e+04 1.67160e+05 1.77837e+05 -2.55849e+06 Coul. recip. Potential Pressure (bar) 7.80369e+03 -2.12628e+06 -2.22706e+04 Step Time 900 900.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.04589e+03 1.39523e+03 1.66273e+04 4.14540e+04 7.53029e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39689e+03 1.25497e+04 1.67161e+05 1.77866e+05 -2.55859e+06 Coul. recip. Potential Pressure (bar) 7.80110e+03 -2.12634e+06 -2.22716e+04 Step Time 901 901.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.90099e+03 1.38750e+03 1.66242e+04 4.14543e+04 7.53787e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39725e+03 1.27417e+04 1.67161e+05 1.77885e+05 -2.55869e+06 Coul. recip. Potential Pressure (bar) 7.79845e+03 -2.12638e+06 -2.22727e+04 Step Time 902 902.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.14691e+03 1.41364e+03 1.66212e+04 4.14529e+04 7.52647e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39758e+03 1.25229e+04 1.67162e+05 1.77917e+05 -2.55880e+06 Coul. recip. Potential Pressure (bar) 7.79589e+03 -2.12641e+06 -2.22736e+04 Step Time 903 903.00000 Step Time 904 904.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.87109e+03 1.38605e+03 1.66197e+04 4.14529e+04 7.53166e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39777e+03 1.26203e+04 1.67162e+05 1.77924e+05 -2.55885e+06 Coul. recip. Potential Pressure (bar) 7.79454e+03 -2.12666e+06 -2.22741e+04 Step Time 905 905.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.17686e+03 1.39657e+03 1.66019e+04 4.14512e+04 7.51968e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.39980e+03 1.25452e+04 1.67166e+05 1.78068e+05 -2.55945e+06 Coul. recip. Potential Pressure (bar) 7.77933e+03 -2.12691e+06 -2.22800e+04 Step Time 906 906.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.81401e+03 1.36867e+03 1.66002e+04 4.14504e+04 7.52577e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40001e+03 1.26803e+04 1.67165e+05 1.78079e+05 -2.55950e+06 Coul. recip. Potential Pressure (bar) 7.77766e+03 -2.12722e+06 -2.22805e+04 Step Time 907 907.00000 Step Time 908 908.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.95518e+03 1.38323e+03 1.65967e+04 4.14490e+04 7.52020e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40042e+03 1.25598e+04 1.67165e+05 1.78112e+05 -2.55963e+06 Coul. recip. Potential Pressure (bar) 7.77468e+03 -2.12728e+06 -2.22817e+04 Step Time 909 909.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.81370e+03 1.37828e+03 1.65940e+04 4.14491e+04 7.52553e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40073e+03 1.26962e+04 1.67165e+05 1.78130e+05 -2.55972e+06 Coul. recip. Potential Pressure (bar) 7.77237e+03 -2.12736e+06 -2.22826e+04 Step Time 910 910.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.01301e+03 1.39737e+03 1.65908e+04 4.14480e+04 7.51648e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40111e+03 1.25377e+04 1.67166e+05 1.78162e+05 -2.55983e+06 Coul. recip. Potential Pressure (bar) 7.76952e+03 -2.12740e+06 -2.22837e+04 Step Time 911 911.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.83318e+03 1.38841e+03 1.65880e+04 4.14483e+04 7.52483e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40144e+03 1.27363e+04 1.67166e+05 1.78178e+05 -2.55992e+06 Coul. recip. Potential Pressure (bar) 7.76706e+03 -2.12746e+06 -2.22846e+04 Step Time 912 912.00000 Step Time 913 913.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.83635e+03 1.38521e+03 1.65865e+04 4.14473e+04 7.51822e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40161e+03 1.25914e+04 1.67167e+05 1.78195e+05 -2.55998e+06 Coul. recip. Potential Pressure (bar) 7.76575e+03 -2.12765e+06 -2.22851e+04 Step Time 914 914.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.83636e+03 1.37836e+03 1.65754e+04 4.14468e+04 7.52168e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40292e+03 1.28283e+04 1.67169e+05 1.78280e+05 -2.56035e+06 Coul. recip. Potential Pressure (bar) 7.75607e+03 -2.12773e+06 -2.22888e+04 Step Time 915 915.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.86430e+03 1.39013e+03 1.65737e+04 4.14450e+04 7.51184e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40312e+03 1.25634e+04 1.67169e+05 1.78302e+05 -2.56042e+06 Coul. recip. Potential Pressure (bar) 7.75458e+03 -2.12801e+06 -2.22894e+04 Step Time 916 916.00000 Step Time 917 917.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.76650e+03 1.37941e+03 1.65708e+04 4.14451e+04 7.51609e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40346e+03 1.26789e+04 1.67169e+05 1.78322e+05 -2.56051e+06 Coul. recip. Potential Pressure (bar) 7.75202e+03 -2.12808e+06 -2.22904e+04 Step Time 918 918.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.89320e+03 1.39339e+03 1.65680e+04 4.14441e+04 7.50903e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40379e+03 1.25512e+04 1.67170e+05 1.78351e+05 -2.56062e+06 Coul. recip. Potential Pressure (bar) 7.74954e+03 -2.12815e+06 -2.22913e+04 Step Time 919 919.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.77055e+03 1.38253e+03 1.65651e+04 4.14443e+04 7.51499e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40415e+03 1.27091e+04 1.67170e+05 1.78370e+05 -2.56071e+06 Coul. recip. Potential Pressure (bar) 7.74692e+03 -2.12821e+06 -2.22923e+04 Step Time 920 920.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.96135e+03 1.40425e+03 1.65623e+04 4.14431e+04 7.50578e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40448e+03 1.25293e+04 1.67170e+05 1.78400e+05 -2.56081e+06 Coul. recip. Potential Pressure (bar) 7.74451e+03 -2.12825e+06 -2.22933e+04 Step Time 921 921.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.80523e+03 1.39231e+03 1.65593e+04 4.14436e+04 7.51453e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40483e+03 1.27571e+04 1.67170e+05 1.78417e+05 -2.56091e+06 Coul. recip. Potential Pressure (bar) 7.74182e+03 -2.12828e+06 -2.22942e+04 Step Time 922 922.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.09464e+03 1.42772e+03 1.65565e+04 4.14421e+04 7.50178e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40516e+03 1.25012e+04 1.67171e+05 1.78451e+05 -2.56102e+06 Coul. recip. Potential Pressure (bar) 7.73947e+03 -2.12829e+06 -2.22952e+04 Step Time 923 923.00000 Step Time 924 924.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.74891e+03 1.39031e+03 1.65551e+04 4.14420e+04 7.50761e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40534e+03 1.26082e+04 1.67171e+05 1.78457e+05 -2.56106e+06 Coul. recip. Potential Pressure (bar) 7.73806e+03 -2.12860e+06 -2.22957e+04 Step Time 925 925.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 8.13259e+03 1.40143e+03 1.65388e+04 4.14413e+04 7.49524e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40728e+03 1.25362e+04 1.67176e+05 1.78596e+05 -2.56163e+06 Coul. recip. Potential Pressure (bar) 7.72378e+03 -2.12874e+06 -2.23012e+04 Step Time 926 926.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.69325e+03 1.36643e+03 1.65372e+04 4.14402e+04 7.50235e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40749e+03 1.26873e+04 1.67174e+05 1.78607e+05 -2.56169e+06 Coul. recip. Potential Pressure (bar) 7.72220e+03 -2.12912e+06 -2.23017e+04 Step Time 927 927.00000 Step Time 928 928.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.86238e+03 1.38392e+03 1.65340e+04 4.14386e+04 7.49622e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40787e+03 1.25449e+04 1.67175e+05 1.78640e+05 -2.56180e+06 Coul. recip. Potential Pressure (bar) 7.71944e+03 -2.12916e+06 -2.23028e+04 Step Time 929 929.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.70289e+03 1.37979e+03 1.65314e+04 4.14387e+04 7.50261e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40819e+03 1.27036e+04 1.67175e+05 1.78658e+05 -2.56189e+06 Coul. recip. Potential Pressure (bar) 7.71715e+03 -2.12924e+06 -2.23037e+04 Step Time 930 930.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.93784e+03 1.40280e+03 1.65284e+04 4.14375e+04 7.49213e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40855e+03 1.25201e+04 1.67175e+05 1.78690e+05 -2.56200e+06 Coul. recip. Potential Pressure (bar) 7.71449e+03 -2.12925e+06 -2.23047e+04 Step Time 931 931.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.74085e+03 1.39393e+03 1.65257e+04 4.14380e+04 7.50198e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40888e+03 1.27514e+04 1.67176e+05 1.78706e+05 -2.56209e+06 Coul. recip. Potential Pressure (bar) 7.71208e+03 -2.12930e+06 -2.23057e+04 Step Time 932 932.00000 Step Time 933 933.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.72163e+03 1.38793e+03 1.65243e+04 4.14368e+04 7.49426e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40905e+03 1.25786e+04 1.67176e+05 1.78723e+05 -2.56214e+06 Coul. recip. Potential Pressure (bar) 7.71076e+03 -2.12954e+06 -2.23061e+04 Step Time 934 934.00000 Step Time 935 935.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.66590e+03 1.37523e+03 1.65187e+04 4.14367e+04 7.49625e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40975e+03 1.26951e+04 1.67177e+05 1.78768e+05 -2.56234e+06 Coul. recip. Potential Pressure (bar) 7.70573e+03 -2.12965e+06 -2.23081e+04 Step Time 936 936.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.73300e+03 1.38515e+03 1.65167e+04 4.14357e+04 7.49028e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.40998e+03 1.25693e+04 1.67177e+05 1.78789e+05 -2.56241e+06 Coul. recip. Potential Pressure (bar) 7.70401e+03 -2.12976e+06 -2.23088e+04 Step Time 937 937.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.67203e+03 1.37931e+03 1.65126e+04 4.14356e+04 7.49480e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41049e+03 1.27119e+04 1.67178e+05 1.78821e+05 -2.56255e+06 Coul. recip. Potential Pressure (bar) 7.70030e+03 -2.12980e+06 -2.23102e+04 Step Time 938 938.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.76988e+03 1.39162e+03 1.65105e+04 4.14345e+04 7.48701e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41074e+03 1.25474e+04 1.67178e+05 1.78845e+05 -2.56263e+06 Coul. recip. Potential Pressure (bar) 7.69839e+03 -2.12992e+06 -2.23109e+04 Step Time 939 939.00000 Step Time 940 940.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.65242e+03 1.37932e+03 1.65087e+04 4.14345e+04 7.49024e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41096e+03 1.26284e+04 1.67178e+05 1.78858e+05 -2.56269e+06 Coul. recip. Potential Pressure (bar) 7.69677e+03 -2.13002e+06 -2.23115e+04 Step Time 941 941.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.79251e+03 1.39187e+03 1.65037e+04 4.14336e+04 7.48371e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41158e+03 1.25411e+04 1.67180e+05 1.78905e+05 -2.56287e+06 Coul. recip. Potential Pressure (bar) 7.69232e+03 -2.13009e+06 -2.23132e+04 Step Time 942 942.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.63550e+03 1.37807e+03 1.65017e+04 4.14336e+04 7.48823e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41183e+03 1.26532e+04 1.67179e+05 1.78919e+05 -2.56294e+06 Coul. recip. Potential Pressure (bar) 7.69048e+03 -2.13021e+06 -2.23139e+04 Step Time 943 943.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.85140e+03 1.40021e+03 1.64978e+04 4.14325e+04 7.48040e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41231e+03 1.25229e+04 1.67180e+05 1.78960e+05 -2.56309e+06 Coul. recip. Potential Pressure (bar) 7.68700e+03 -2.13022e+06 -2.23153e+04 Step Time 944 944.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.63632e+03 1.38308e+03 1.64956e+04 4.14327e+04 7.48719e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41259e+03 1.26863e+04 1.67180e+05 1.78973e+05 -2.56316e+06 Coul. recip. Potential Pressure (bar) 7.68486e+03 -2.13035e+06 -2.23161e+04 Step Time 945 945.00000 Step Time 946 946.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.68022e+03 1.38500e+03 1.64939e+04 4.14318e+04 7.48159e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41280e+03 1.25698e+04 1.67181e+05 1.78992e+05 -2.56322e+06 Coul. recip. Potential Pressure (bar) 7.68338e+03 -2.13047e+06 -2.23167e+04 Step Time 947 947.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.63862e+03 1.38132e+03 1.64887e+04 4.14319e+04 7.48565e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41344e+03 1.27323e+04 1.67181e+05 1.79034e+05 -2.56340e+06 Coul. recip. Potential Pressure (bar) 7.67865e+03 -2.13050e+06 -2.23185e+04 Step Time 948 948.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.71776e+03 1.39109e+03 1.64868e+04 4.14306e+04 7.47746e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41367e+03 1.25461e+04 1.67182e+05 1.79057e+05 -2.56347e+06 Coul. recip. Potential Pressure (bar) 7.67705e+03 -2.13065e+06 -2.23191e+04 Step Time 949 949.00000 Step Time 950 950.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.60470e+03 1.37951e+03 1.64848e+04 4.14306e+04 7.48100e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41393e+03 1.26370e+04 1.67182e+05 1.79071e+05 -2.56354e+06 Coul. recip. Potential Pressure (bar) 7.67517e+03 -2.13074e+06 -2.23198e+04 Step Time 951 951.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.74566e+03 1.39250e+03 1.64810e+04 4.14297e+04 7.47441e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41439e+03 1.25375e+04 1.67183e+05 1.79109e+05 -2.56368e+06 Coul. recip. Potential Pressure (bar) 7.67181e+03 -2.13080e+06 -2.23211e+04 Step Time 952 952.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.59517e+03 1.37961e+03 1.64788e+04 4.14298e+04 7.47946e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41467e+03 1.26635e+04 1.67183e+05 1.79124e+05 -2.56376e+06 Coul. recip. Potential Pressure (bar) 7.66973e+03 -2.13090e+06 -2.23219e+04 Step Time 953 953.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.80922e+03 1.40157e+03 1.64755e+04 4.14288e+04 7.47113e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41508e+03 1.25186e+04 1.67184e+05 1.79160e+05 -2.56388e+06 Coul. recip. Potential Pressure (bar) 7.66681e+03 -2.13091e+06 -2.23230e+04 Step Time 954 954.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.60674e+03 1.38591e+03 1.64732e+04 4.14291e+04 7.47863e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41537e+03 1.27018e+04 1.67184e+05 1.79175e+05 -2.56396e+06 Coul. recip. Potential Pressure (bar) 7.66464e+03 -2.13101e+06 -2.23238e+04 Step Time 955 955.00000 Step Time 956 956.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.63076e+03 1.38580e+03 1.64717e+04 4.14281e+04 7.47259e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41556e+03 1.25696e+04 1.67184e+05 1.79192e+05 -2.56402e+06 Coul. recip. Potential Pressure (bar) 7.66329e+03 -2.13116e+06 -2.23244e+04 Step Time 957 957.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.61309e+03 1.38138e+03 1.64649e+04 4.14281e+04 7.47670e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41641e+03 1.27658e+04 1.67185e+05 1.79249e+05 -2.56426e+06 Coul. recip. Potential Pressure (bar) 7.65714e+03 -2.13118e+06 -2.23267e+04 Step Time 958 958.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.66799e+03 1.39139e+03 1.64632e+04 4.14266e+04 7.46768e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41662e+03 1.25439e+04 1.67185e+05 1.79271e+05 -2.56433e+06 Coul. recip. Potential Pressure (bar) 7.65560e+03 -2.13139e+06 -2.23273e+04 Step Time 959 959.00000 Step Time 960 960.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.55984e+03 1.37968e+03 1.64609e+04 4.14267e+04 7.47157e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41691e+03 1.26477e+04 1.67186e+05 1.79288e+05 -2.56440e+06 Coul. recip. Potential Pressure (bar) 7.65348e+03 -2.13147e+06 -2.23281e+04 Step Time 961 961.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.69856e+03 1.39358e+03 1.64580e+04 4.14258e+04 7.46477e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41729e+03 1.25338e+04 1.67187e+05 1.79320e+05 -2.56452e+06 Coul. recip. Potential Pressure (bar) 7.65077e+03 -2.13152e+06 -2.23292e+04 Step Time 962 962.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.55803e+03 1.38113e+03 1.64556e+04 4.14260e+04 7.47032e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41759e+03 1.26767e+04 1.67186e+05 1.79337e+05 -2.56460e+06 Coul. recip. Potential Pressure (bar) 7.64853e+03 -2.13160e+06 -2.23300e+04 Step Time 963 963.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.76738e+03 1.40365e+03 1.64527e+04 4.14249e+04 7.46159e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41794e+03 1.25136e+04 1.67187e+05 1.79369e+05 -2.56471e+06 Coul. recip. Potential Pressure (bar) 7.64601e+03 -2.13162e+06 -2.23310e+04 Step Time 964 964.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.58248e+03 1.38921e+03 1.64503e+04 4.14254e+04 7.46976e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41826e+03 1.27204e+04 1.67187e+05 1.79385e+05 -2.56479e+06 Coul. recip. Potential Pressure (bar) 7.64366e+03 -2.13168e+06 -2.23319e+04 Step Time 965 965.00000 Step Time 966 966.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.58075e+03 1.38695e+03 1.64489e+04 4.14243e+04 7.46322e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41843e+03 1.25693e+04 1.67188e+05 1.79402e+05 -2.56485e+06 Coul. recip. Potential Pressure (bar) 7.64243e+03 -2.13188e+06 -2.23324e+04 Step Time 967 967.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.59084e+03 1.37870e+03 1.64394e+04 4.14242e+04 7.46693e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41963e+03 1.28197e+04 1.67190e+05 1.79483e+05 -2.56519e+06 Coul. recip. Potential Pressure (bar) 7.63377e+03 -2.13190e+06 -2.23357e+04 Step Time 968 968.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.61105e+03 1.39040e+03 1.64379e+04 4.14224e+04 7.45708e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.41981e+03 1.25438e+04 1.67189e+05 1.79506e+05 -2.56525e+06 Coul. recip. Potential Pressure (bar) 7.63246e+03 -2.13219e+06 -2.23363e+04 Step Time 969 969.00000 Step Time 970 970.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.51472e+03 1.37922e+03 1.64353e+04 4.14226e+04 7.46133e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42015e+03 1.26638e+04 1.67190e+05 1.79526e+05 -2.56534e+06 Coul. recip. Potential Pressure (bar) 7.62997e+03 -2.13225e+06 -2.23372e+04 Step Time 971 971.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.64649e+03 1.39432e+03 1.64328e+04 4.14216e+04 7.45412e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42047e+03 1.25303e+04 1.67191e+05 1.79554e+05 -2.56544e+06 Coul. recip. Potential Pressure (bar) 7.62768e+03 -2.13231e+06 -2.23381e+04 Step Time 972 972.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.52259e+03 1.38274e+03 1.64302e+04 4.14219e+04 7.46017e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42080e+03 1.26949e+04 1.67190e+05 1.79573e+05 -2.56553e+06 Coul. recip. Potential Pressure (bar) 7.62522e+03 -2.13236e+06 -2.23390e+04 Step Time 973 973.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.72035e+03 1.40592e+03 1.64277e+04 4.14207e+04 7.45078e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42111e+03 1.25081e+04 1.67192e+05 1.79604e+05 -2.56562e+06 Coul. recip. Potential Pressure (bar) 7.62300e+03 -2.13240e+06 -2.23399e+04 Step Time 974 974.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.56355e+03 1.39332e+03 1.64250e+04 4.14213e+04 7.45986e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42145e+03 1.27450e+04 1.67191e+05 1.79621e+05 -2.56571e+06 Coul. recip. Potential Pressure (bar) 7.62053e+03 -2.13241e+06 -2.23408e+04 Step Time 975 975.00000 Step Time 976 976.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.52630e+03 1.38838e+03 1.64238e+04 4.14202e+04 7.45275e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42160e+03 1.25695e+04 1.67192e+05 1.79637e+05 -2.56576e+06 Coul. recip. Potential Pressure (bar) 7.61942e+03 -2.13266e+06 -2.23413e+04 Step Time 977 977.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.54102e+03 1.36423e+03 1.64085e+04 4.14198e+04 7.45438e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42354e+03 1.29062e+04 1.67195e+05 1.79773e+05 -2.56632e+06 Coul. recip. Potential Pressure (bar) 7.60532e+03 -2.13278e+06 -2.23467e+04 Step Time 978 978.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.54027e+03 1.38429e+03 1.64072e+04 4.14174e+04 7.44420e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42370e+03 1.25503e+04 1.67195e+05 1.79795e+05 -2.56637e+06 Coul. recip. Potential Pressure (bar) 7.60423e+03 -2.13316e+06 -2.23472e+04 Step Time 979 979.00000 Step Time 980 980.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.46260e+03 1.37656e+03 1.64042e+04 4.14175e+04 7.44845e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42410e+03 1.26804e+04 1.67195e+05 1.79820e+05 -2.56649e+06 Coul. recip. Potential Pressure (bar) 7.60128e+03 -2.13321e+06 -2.23483e+04 Step Time 981 981.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.57951e+03 1.39268e+03 1.64020e+04 4.14165e+04 7.44121e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42437e+03 1.25289e+04 1.67196e+05 1.79847e+05 -2.56657e+06 Coul. recip. Potential Pressure (bar) 7.59937e+03 -2.13329e+06 -2.23491e+04 Step Time 982 982.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.48420e+03 1.38348e+03 1.63991e+04 4.14169e+04 7.44739e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42475e+03 1.27203e+04 1.67195e+05 1.79869e+05 -2.56667e+06 Coul. recip. Potential Pressure (bar) 7.59653e+03 -2.13329e+06 -2.23501e+04 Step Time 983 983.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.66073e+03 1.40786e+03 1.63969e+04 4.14155e+04 7.43746e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42502e+03 1.25022e+04 1.67196e+05 1.79898e+05 -2.56676e+06 Coul. recip. Potential Pressure (bar) 7.59461e+03 -2.13337e+06 -2.23509e+04 Step Time 984 984.00000 Step Time 985 985.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.44731e+03 1.38389e+03 1.63955e+04 4.14157e+04 7.44192e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42521e+03 1.26013e+04 1.67196e+05 1.79907e+05 -2.56681e+06 Coul. recip. Potential Pressure (bar) 7.59316e+03 -2.13355e+06 -2.23514e+04 Step Time 986 986.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.69225e+03 1.40218e+03 1.63883e+04 4.14149e+04 7.43304e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42612e+03 1.25076e+04 1.67199e+05 1.79980e+05 -2.56708e+06 Coul. recip. Potential Pressure (bar) 7.58656e+03 -2.13359e+06 -2.23540e+04 Step Time 987 987.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.42336e+03 1.37772e+03 1.63867e+04 4.14147e+04 7.43924e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42633e+03 1.26441e+04 1.67198e+05 1.79992e+05 -2.56714e+06 Coul. recip. Potential Pressure (bar) 7.58496e+03 -2.13380e+06 -2.23546e+04 Step Time 988 988.00000 Step Time 989 989.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.51469e+03 1.38469e+03 1.63845e+04 4.14139e+04 7.43405e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42661e+03 1.25418e+04 1.67198e+05 1.80017e+05 -2.56722e+06 Coul. recip. Potential Pressure (bar) 7.58296e+03 -2.13387e+06 -2.23554e+04 Step Time 990 990.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.42225e+03 1.37923e+03 1.63817e+04 4.14139e+04 7.43843e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42696e+03 1.26712e+04 1.67198e+05 1.80039e+05 -2.56732e+06 Coul. recip. Potential Pressure (bar) 7.58037e+03 -2.13392e+06 -2.23564e+04 Step Time 991 991.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.56305e+03 1.39318e+03 1.63794e+04 4.14129e+04 7.43066e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42724e+03 1.25202e+04 1.67199e+05 1.80067e+05 -2.56741e+06 Coul. recip. Potential Pressure (bar) 7.57827e+03 -2.13398e+06 -2.23572e+04 Step Time 992 992.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.44199e+03 1.38599e+03 1.63768e+04 4.14133e+04 7.43775e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42759e+03 1.27112e+04 1.67199e+05 1.80087e+05 -2.56751e+06 Coul. recip. Potential Pressure (bar) 7.57573e+03 -2.13400e+06 -2.23582e+04 Step Time 993 993.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.65659e+03 1.40988e+03 1.63745e+04 4.14120e+04 7.42686e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42787e+03 1.24934e+04 1.67200e+05 1.80117e+05 -2.56760e+06 Coul. recip. Potential Pressure (bar) 7.57371e+03 -2.13405e+06 -2.23590e+04 Step Time 994 994.00000 Step Time 995 995.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.40984e+03 1.38466e+03 1.63732e+04 4.14120e+04 7.43186e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42804e+03 1.25914e+04 1.67200e+05 1.80125e+05 -2.56764e+06 Coul. recip. Potential Pressure (bar) 7.57239e+03 -2.13426e+06 -2.23595e+04 Step Time 996 996.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.69948e+03 1.40061e+03 1.63631e+04 4.14111e+04 7.42139e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42934e+03 1.25042e+04 1.67203e+05 1.80228e+05 -2.56803e+06 Coul. recip. Potential Pressure (bar) 7.56297e+03 -2.13434e+06 -2.23631e+04 Step Time 997 997.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.37490e+03 1.37394e+03 1.63616e+04 4.14107e+04 7.42779e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42953e+03 1.26408e+04 1.67202e+05 1.80239e+05 -2.56808e+06 Coul. recip. Potential Pressure (bar) 7.56147e+03 -2.13460e+06 -2.23637e+04 Step Time 998 998.00000 Step Time 999 999.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.49425e+03 1.38402e+03 1.63590e+04 4.14097e+04 7.42224e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.42985e+03 1.25313e+04 1.67203e+05 1.80268e+05 -2.56818e+06 Coul. recip. Potential Pressure (bar) 7.55914e+03 -2.13466e+06 -2.23646e+04 Step Time 1000 1000.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.37518e+03 1.37871e+03 1.63567e+04 4.14098e+04 7.42718e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43015e+03 1.26639e+04 1.67203e+05 1.80288e+05 -2.56826e+06 Coul. recip. Potential Pressure (bar) 7.55688e+03 -2.13472e+06 -2.23655e+04 Step Time 1001 1001.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.55156e+03 1.39546e+03 1.63542e+04 4.14088e+04 7.41875e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43046e+03 1.25090e+04 1.67203e+05 1.80318e+05 -2.56836e+06 Coul. recip. Potential Pressure (bar) 7.55460e+03 -2.13476e+06 -2.23664e+04 Step Time 1002 1002.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.39650e+03 1.38708e+03 1.63518e+04 4.14092e+04 7.42650e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43076e+03 1.27045e+04 1.67203e+05 1.80335e+05 -2.56845e+06 Coul. recip. Potential Pressure (bar) 7.55236e+03 -2.13479e+06 -2.23672e+04 Step Time 1003 1003.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.66239e+03 1.41525e+03 1.63494e+04 4.14079e+04 7.41492e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43107e+03 1.24821e+04 1.67204e+05 1.80368e+05 -2.56854e+06 Coul. recip. Potential Pressure (bar) 7.55016e+03 -2.13479e+06 -2.23681e+04 Step Time 1004 1004.00000 Step Time 1005 1005.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.36904e+03 1.38572e+03 1.63482e+04 4.14079e+04 7.42027e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43123e+03 1.25802e+04 1.67204e+05 1.80375e+05 -2.56859e+06 Coul. recip. Potential Pressure (bar) 7.54890e+03 -2.13506e+06 -2.23686e+04 Step Time 1006 1006.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.69760e+03 1.39172e+03 1.63313e+04 4.14069e+04 7.40699e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43334e+03 1.25149e+04 1.67209e+05 1.80545e+05 -2.56923e+06 Coul. recip. Potential Pressure (bar) 7.53322e+03 -2.13529e+06 -2.23747e+04 Step Time 1007 1007.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.31251e+03 1.36318e+03 1.63300e+04 4.14060e+04 7.41302e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43352e+03 1.26500e+04 1.67208e+05 1.80556e+05 -2.56927e+06 Coul. recip. Potential Pressure (bar) 7.53180e+03 -2.13561e+06 -2.23752e+04 Step Time 1008 1008.00000 Step Time 1009 1009.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.46927e+03 1.38119e+03 1.63272e+04 4.14044e+04 7.40757e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43390e+03 1.25194e+04 1.67208e+05 1.80591e+05 -2.56939e+06 Coul. recip. Potential Pressure (bar) 7.52919e+03 -2.13565e+06 -2.23763e+04 Step Time 1010 1010.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.31767e+03 1.37666e+03 1.63251e+04 4.14046e+04 7.41331e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43416e+03 1.26607e+04 1.67208e+05 1.80607e+05 -2.56946e+06 Coul. recip. Potential Pressure (bar) 7.52719e+03 -2.13573e+06 -2.23770e+04 Step Time 1011 1011.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.53073e+03 1.39728e+03 1.63225e+04 4.14036e+04 7.40374e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43448e+03 1.24978e+04 1.67209e+05 1.80640e+05 -2.56957e+06 Coul. recip. Potential Pressure (bar) 7.52475e+03 -2.13574e+06 -2.23780e+04 Step Time 1012 1012.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.34200e+03 1.38812e+03 1.63203e+04 4.14041e+04 7.41249e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43477e+03 1.27013e+04 1.67209e+05 1.80656e+05 -2.56965e+06 Coul. recip. Potential Pressure (bar) 7.52270e+03 -2.13580e+06 -2.23788e+04 Step Time 1013 1013.00000 Step Time 1014 1014.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.34591e+03 1.38468e+03 1.63191e+04 4.14031e+04 7.40568e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43492e+03 1.25521e+04 1.67209e+05 1.80672e+05 -2.56970e+06 Coul. recip. Potential Pressure (bar) 7.52147e+03 -2.13598e+06 -2.23793e+04 Step Time 1015 1015.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.35482e+03 1.37875e+03 1.63107e+04 4.14032e+04 7.40936e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43596e+03 1.27939e+04 1.67211e+05 1.80752e+05 -2.57001e+06 Coul. recip. Potential Pressure (bar) 7.51360e+03 -2.13599e+06 -2.23823e+04 Step Time 1016 1016.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.38377e+03 1.39059e+03 1.63094e+04 4.14014e+04 7.39935e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43613e+03 1.25234e+04 1.67211e+05 1.80774e+05 -2.57007e+06 Coul. recip. Potential Pressure (bar) 7.51238e+03 -2.13626e+06 -2.23828e+04 Step Time 1017 1017.00000 Step Time 1018 1018.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.28265e+03 1.37915e+03 1.63071e+04 4.14016e+04 7.40380e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43641e+03 1.26416e+04 1.67211e+05 1.80793e+05 -2.57015e+06 Coul. recip. Potential Pressure (bar) 7.51016e+03 -2.13632e+06 -2.23837e+04 Step Time 1019 1019.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.41749e+03 1.39379e+03 1.63048e+04 4.14007e+04 7.39659e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43670e+03 1.25116e+04 1.67212e+05 1.80822e+05 -2.57024e+06 Coul. recip. Potential Pressure (bar) 7.50802e+03 -2.13637e+06 -2.23845e+04 Step Time 1020 1020.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.29038e+03 1.38223e+03 1.63025e+04 4.14010e+04 7.40273e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43699e+03 1.26731e+04 1.67212e+05 1.80840e+05 -2.57033e+06 Coul. recip. Potential Pressure (bar) 7.50580e+03 -2.13642e+06 -2.23854e+04 Step Time 1021 1021.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.49299e+03 1.40522e+03 1.63002e+04 4.13999e+04 7.39334e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43727e+03 1.24897e+04 1.67213e+05 1.80871e+05 -2.57042e+06 Coul. recip. Potential Pressure (bar) 7.50368e+03 -2.13644e+06 -2.23862e+04 Step Time 1022 1022.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.33072e+03 1.39249e+03 1.62979e+04 4.14006e+04 7.40243e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43757e+03 1.27229e+04 1.67212e+05 1.80888e+05 -2.57050e+06 Coul. recip. Potential Pressure (bar) 7.50139e+03 -2.13646e+06 -2.23871e+04 Step Time 1023 1023.00000 Step Time 1024 1024.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.29919e+03 1.38779e+03 1.62968e+04 4.13995e+04 7.39534e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43770e+03 1.25502e+04 1.67213e+05 1.80904e+05 -2.57055e+06 Coul. recip. Potential Pressure (bar) 7.50034e+03 -2.13670e+06 -2.23875e+04 Step Time 1025 1025.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.32226e+03 1.36761e+03 1.62844e+04 4.13995e+04 7.39781e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43926e+03 1.28735e+04 1.67216e+05 1.81027e+05 -2.57103e+06 Coul. recip. Potential Pressure (bar) 7.48855e+03 -2.13675e+06 -2.23921e+04 Step Time 1026 1026.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.32046e+03 1.38564e+03 1.62832e+04 4.13972e+04 7.38756e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43940e+03 1.25295e+04 1.67215e+05 1.81049e+05 -2.57108e+06 Coul. recip. Potential Pressure (bar) 7.48750e+03 -2.13711e+06 -2.23926e+04 Step Time 1027 1027.00000 Step Time 1028 1028.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.24048e+03 1.37686e+03 1.62804e+04 4.13974e+04 7.39193e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43975e+03 1.26604e+04 1.67216e+05 1.81073e+05 -2.57118e+06 Coul. recip. Potential Pressure (bar) 7.48481e+03 -2.13715e+06 -2.23936e+04 Step Time 1029 1029.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.36160e+03 1.39305e+03 1.62785e+04 4.13964e+04 7.38459e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.43998e+03 1.25097e+04 1.67216e+05 1.81099e+05 -2.57126e+06 Coul. recip. Potential Pressure (bar) 7.48303e+03 -2.13723e+06 -2.23943e+04 Step Time 1030 1030.00000 Step Time 1031 1031.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.23657e+03 1.37893e+03 1.62772e+04 4.13965e+04 7.38761e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44015e+03 1.25851e+04 1.67216e+05 1.81110e+05 -2.57131e+06 Coul. recip. Potential Pressure (bar) 7.48175e+03 -2.13733e+06 -2.23948e+04 Step Time 1032 1032.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.37843e+03 1.39048e+03 1.62713e+04 4.13956e+04 7.38086e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44087e+03 1.25085e+04 1.67218e+05 1.81176e+05 -2.57154e+06 Coul. recip. Potential Pressure (bar) 7.47609e+03 -2.13743e+06 -2.23970e+04 Step Time 1033 1033.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.21525e+03 1.37562e+03 1.62698e+04 4.13956e+04 7.38508e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44106e+03 1.26110e+04 1.67217e+05 1.81188e+05 -2.57160e+06 Coul. recip. Potential Pressure (bar) 7.47457e+03 -2.13756e+06 -2.23976e+04 Step Time 1034 1034.00000 Step Time 1035 1035.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.27577e+03 1.38058e+03 1.62678e+04 4.13949e+04 7.38116e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44130e+03 1.25393e+04 1.67218e+05 1.81212e+05 -2.57168e+06 Coul. recip. Potential Pressure (bar) 7.47281e+03 -2.13762e+06 -2.23983e+04 Step Time 1036 1036.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.20692e+03 1.37558e+03 1.62652e+04 4.13949e+04 7.38370e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44162e+03 1.26292e+04 1.67218e+05 1.81236e+05 -2.57177e+06 Coul. recip. Potential Pressure (bar) 7.47032e+03 -2.13768e+06 -2.23993e+04 Step Time 1037 1037.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.30012e+03 1.38471e+03 1.62633e+04 4.13941e+04 7.37816e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44186e+03 1.25233e+04 1.67219e+05 1.81261e+05 -2.57186e+06 Coul. recip. Potential Pressure (bar) 7.46842e+03 -2.13775e+06 -2.24000e+04 Step Time 1038 1038.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.20714e+03 1.37823e+03 1.62608e+04 4.13943e+04 7.38261e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44216e+03 1.26550e+04 1.67219e+05 1.81283e+05 -2.57195e+06 Coul. recip. Potential Pressure (bar) 7.46608e+03 -2.13779e+06 -2.24009e+04 Step Time 1039 1039.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.34862e+03 1.39312e+03 1.62588e+04 4.13933e+04 7.37489e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44241e+03 1.25024e+04 1.67219e+05 1.81311e+05 -2.57203e+06 Coul. recip. Potential Pressure (bar) 7.46416e+03 -2.13785e+06 -2.24017e+04 Step Time 1040 1040.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.22819e+03 1.38513e+03 1.62564e+04 4.13938e+04 7.38196e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44271e+03 1.26944e+04 1.67219e+05 1.81331e+05 -2.57212e+06 Coul. recip. Potential Pressure (bar) 7.46181e+03 -2.13785e+06 -2.24026e+04 Step Time 1041 1041.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.44281e+03 1.40976e+03 1.62543e+04 4.13925e+04 7.37118e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44296e+03 1.24758e+04 1.67220e+05 1.81361e+05 -2.57221e+06 Coul. recip. Potential Pressure (bar) 7.45992e+03 -2.13790e+06 -2.24034e+04 Step Time 1042 1042.00000 Step Time 1043 1043.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.19665e+03 1.38419e+03 1.62531e+04 4.13926e+04 7.37606e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44310e+03 1.25739e+04 1.67220e+05 1.81369e+05 -2.57225e+06 Coul. recip. Potential Pressure (bar) 7.45872e+03 -2.13811e+06 -2.24039e+04 Step Time 1044 1044.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.48569e+03 1.39997e+03 1.62440e+04 4.13919e+04 7.36590e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44421e+03 1.24873e+04 1.67223e+05 1.81471e+05 -2.57261e+06 Coul. recip. Potential Pressure (bar) 7.45006e+03 -2.13817e+06 -2.24073e+04 Step Time 1045 1045.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.16452e+03 1.37342e+03 1.62426e+04 4.13915e+04 7.37223e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44438e+03 1.26237e+04 1.67222e+05 1.81481e+05 -2.57266e+06 Coul. recip. Potential Pressure (bar) 7.44866e+03 -2.13842e+06 -2.24078e+04 Step Time 1046 1046.00000 Step Time 1047 1047.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.28373e+03 1.38350e+03 1.62403e+04 4.13905e+04 7.36686e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44465e+03 1.25142e+04 1.67223e+05 1.81511e+05 -2.57275e+06 Coul. recip. Potential Pressure (bar) 7.44655e+03 -2.13847e+06 -2.24087e+04 Step Time 1048 1048.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.16592e+03 1.37817e+03 1.62382e+04 4.13907e+04 7.37174e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44491e+03 1.26468e+04 1.67223e+05 1.81530e+05 -2.57284e+06 Coul. recip. Potential Pressure (bar) 7.44440e+03 -2.13853e+06 -2.24095e+04 Step Time 1049 1049.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.34184e+03 1.39493e+03 1.62360e+04 4.13897e+04 7.36336e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44518e+03 1.24920e+04 1.67223e+05 1.81560e+05 -2.57293e+06 Coul. recip. Potential Pressure (bar) 7.44238e+03 -2.13856e+06 -2.24103e+04 Step Time 1050 1050.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.18822e+03 1.38651e+03 1.62338e+04 4.13901e+04 7.37117e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44544e+03 1.26873e+04 1.67223e+05 1.81577e+05 -2.57300e+06 Coul. recip. Potential Pressure (bar) 7.44023e+03 -2.13859e+06 -2.24111e+04 Step Time 1051 1051.00000 Step Time 1052 1052.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.18603e+03 1.38353e+03 1.62328e+04 4.13892e+04 7.36496e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44557e+03 1.25457e+04 1.67224e+05 1.81593e+05 -2.57305e+06 Coul. recip. Potential Pressure (bar) 7.43920e+03 -2.13877e+06 -2.24115e+04 Step Time 1053 1053.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.18949e+03 1.37114e+03 1.62219e+04 4.13890e+04 7.36700e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44688e+03 1.27955e+04 1.67226e+05 1.81706e+05 -2.57348e+06 Coul. recip. Potential Pressure (bar) 7.42876e+03 -2.13886e+06 -2.24157e+04 Step Time 1054 1054.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.20308e+03 1.38421e+03 1.62207e+04 4.13872e+04 7.35774e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44701e+03 1.25246e+04 1.67226e+05 1.81727e+05 -2.57353e+06 Coul. recip. Potential Pressure (bar) 7.42765e+03 -2.13914e+06 -2.24161e+04 Step Time 1055 1055.00000 Step Time 1056 1056.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.12748e+03 1.37602e+03 1.62181e+04 4.13874e+04 7.36164e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44731e+03 1.26384e+04 1.67226e+05 1.81752e+05 -2.57363e+06 Coul. recip. Potential Pressure (bar) 7.42516e+03 -2.13919e+06 -2.24171e+04 Step Time 1057 1057.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.23585e+03 1.38923e+03 1.62162e+04 4.13865e+04 7.35509e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44754e+03 1.25077e+04 1.67226e+05 1.81777e+05 -2.57371e+06 Coul. recip. Potential Pressure (bar) 7.42342e+03 -2.13926e+06 -2.24178e+04 Step Time 1058 1058.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.13709e+03 1.38016e+03 1.62138e+04 4.13868e+04 7.36060e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44783e+03 1.26675e+04 1.67226e+05 1.81799e+05 -2.57380e+06 Coul. recip. Potential Pressure (bar) 7.42105e+03 -2.13928e+06 -2.24187e+04 Step Time 1059 1059.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.29870e+03 1.39987e+03 1.62119e+04 4.13857e+04 7.35178e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44805e+03 1.24851e+04 1.67227e+05 1.81827e+05 -2.57388e+06 Coul. recip. Potential Pressure (bar) 7.41923e+03 -2.13934e+06 -2.24195e+04 Step Time 1060 1060.00000 Step Time 1061 1061.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.12258e+03 1.38090e+03 1.62107e+04 4.13858e+04 7.35567e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44819e+03 1.25712e+04 1.67227e+05 1.81836e+05 -2.57392e+06 Coul. recip. Potential Pressure (bar) 7.41804e+03 -2.13948e+06 -2.24199e+04 Step Time 1062 1062.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.32447e+03 1.39392e+03 1.62034e+04 4.13850e+04 7.34705e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44905e+03 1.24895e+04 1.67229e+05 1.81922e+05 -2.57422e+06 Coul. recip. Potential Pressure (bar) 7.41100e+03 -2.13958e+06 -2.24227e+04 Step Time 1063 1063.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.09645e+03 1.37461e+03 1.62020e+04 4.13849e+04 7.35236e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44921e+03 1.26069e+04 1.67229e+05 1.81933e+05 -2.57427e+06 Coul. recip. Potential Pressure (bar) 7.40965e+03 -2.13975e+06 -2.24232e+04 Step Time 1064 1064.00000 Step Time 1065 1065.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.18250e+03 1.38155e+03 1.61999e+04 4.13841e+04 7.34775e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44945e+03 1.25191e+04 1.67229e+05 1.81960e+05 -2.57436e+06 Coul. recip. Potential Pressure (bar) 7.40771e+03 -2.13981e+06 -2.24240e+04 Step Time 1066 1066.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.09176e+03 1.37632e+03 1.61978e+04 4.13842e+04 7.35147e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44971e+03 1.26273e+04 1.67229e+05 1.81981e+05 -2.57444e+06 Coul. recip. Potential Pressure (bar) 7.40561e+03 -2.13986e+06 -2.24249e+04 Step Time 1067 1067.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.22163e+03 1.38865e+03 1.61957e+04 4.13833e+04 7.34468e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.44994e+03 1.25001e+04 1.67230e+05 1.82009e+05 -2.57453e+06 Coul. recip. Potential Pressure (bar) 7.40363e+03 -2.13991e+06 -2.24256e+04 Step Time 1068 1068.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.10015e+03 1.38114e+03 1.61936e+04 4.13836e+04 7.35062e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45020e+03 1.26594e+04 1.67230e+05 1.82028e+05 -2.57461e+06 Coul. recip. Potential Pressure (bar) 7.40152e+03 -2.13994e+06 -2.24265e+04 Step Time 1069 1069.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.29636e+03 1.40159e+03 1.61915e+04 4.13826e+04 7.34123e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45043e+03 1.24763e+04 1.67231e+05 1.82058e+05 -2.57470e+06 Coul. recip. Potential Pressure (bar) 7.39960e+03 -2.13998e+06 -2.24273e+04 Step Time 1070 1070.00000 Step Time 1071 1071.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.09126e+03 1.38121e+03 1.61904e+04 4.13826e+04 7.34538e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45055e+03 1.25626e+04 1.67231e+05 1.82066e+05 -2.57474e+06 Coul. recip. Potential Pressure (bar) 7.39852e+03 -2.14015e+06 -2.24277e+04 Step Time 1072 1072.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.32289e+03 1.39059e+03 1.61790e+04 4.13815e+04 7.33499e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45189e+03 1.24887e+04 1.67234e+05 1.82199e+05 -2.57520e+06 Coul. recip. Potential Pressure (bar) 7.38758e+03 -2.14034e+06 -2.24321e+04 Step Time 1073 1073.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.05286e+03 1.37005e+03 1.61777e+04 4.13811e+04 7.34016e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45203e+03 1.26061e+04 1.67233e+05 1.82210e+05 -2.57524e+06 Coul. recip. Potential Pressure (bar) 7.38633e+03 -2.14054e+06 -2.24325e+04 Step Time 1074 1074.00000 Step Time 1075 1075.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.16271e+03 1.38059e+03 1.61752e+04 4.13802e+04 7.33535e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45230e+03 1.25089e+04 1.67233e+05 1.82241e+05 -2.57535e+06 Coul. recip. Potential Pressure (bar) 7.38403e+03 -2.14060e+06 -2.24335e+04 Step Time 1076 1076.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.04954e+03 1.37540e+03 1.61733e+04 4.13803e+04 7.33957e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45251e+03 1.26218e+04 1.67234e+05 1.82259e+05 -2.57542e+06 Coul. recip. Potential Pressure (bar) 7.38219e+03 -2.14066e+06 -2.24342e+04 Step Time 1077 1077.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.20761e+03 1.39032e+03 1.61711e+04 4.13794e+04 7.33198e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45276e+03 1.24896e+04 1.67234e+05 1.82290e+05 -2.57551e+06 Coul. recip. Potential Pressure (bar) 7.38005e+03 -2.14069e+06 -2.24351e+04 Step Time 1078 1078.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.05873e+03 1.38177e+03 1.61692e+04 4.13798e+04 7.33866e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45299e+03 1.26542e+04 1.67234e+05 1.82307e+05 -2.57559e+06 Coul. recip. Potential Pressure (bar) 7.37814e+03 -2.14074e+06 -2.24358e+04 Step Time 1079 1079.00000 Step Time 1080 1080.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.07711e+03 1.38101e+03 1.61681e+04 4.13790e+04 7.33330e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45311e+03 1.25374e+04 1.67234e+05 1.82322e+05 -2.57563e+06 Coul. recip. Potential Pressure (bar) 7.37707e+03 -2.14088e+06 -2.24362e+04 Step Time 1081 1081.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.05791e+03 1.37438e+03 1.61604e+04 4.13788e+04 7.33549e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45399e+03 1.27181e+04 1.67236e+05 1.82408e+05 -2.57594e+06 Coul. recip. Potential Pressure (bar) 7.36956e+03 -2.14096e+06 -2.24392e+04 Step Time 1082 1082.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.10073e+03 1.38409e+03 1.61591e+04 4.13775e+04 7.32746e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45412e+03 1.25145e+04 1.67236e+05 1.82428e+05 -2.57600e+06 Coul. recip. Potential Pressure (bar) 7.36843e+03 -2.14115e+06 -2.24397e+04 Step Time 1083 1083.00000 Step Time 1084 1084.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.02063e+03 1.37561e+03 1.61570e+04 4.13776e+04 7.33077e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45435e+03 1.26088e+04 1.67236e+05 1.82449e+05 -2.57608e+06 Coul. recip. Potential Pressure (bar) 7.36642e+03 -2.14121e+06 -2.24405e+04 Step Time 1085 1085.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.12429e+03 1.38682e+03 1.61551e+04 4.13768e+04 7.32499e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45457e+03 1.25027e+04 1.67237e+05 1.82476e+05 -2.57616e+06 Coul. recip. Potential Pressure (bar) 7.36454e+03 -2.14126e+06 -2.24413e+04 Step Time 1086 1086.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.02072e+03 1.37765e+03 1.61530e+04 4.13771e+04 7.32967e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45481e+03 1.26328e+04 1.67237e+05 1.82495e+05 -2.57624e+06 Coul. recip. Potential Pressure (bar) 7.36250e+03 -2.14131e+06 -2.24421e+04 Step Time 1087 1087.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.17542e+03 1.39470e+03 1.61510e+04 4.13761e+04 7.32208e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45502e+03 1.24833e+04 1.67237e+05 1.82524e+05 -2.57633e+06 Coul. recip. Potential Pressure (bar) 7.36064e+03 -2.14135e+06 -2.24428e+04 Step Time 1088 1088.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.03978e+03 1.38405e+03 1.61489e+04 4.13767e+04 7.32913e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45525e+03 1.26708e+04 1.67237e+05 1.82542e+05 -2.57641e+06 Coul. recip. Potential Pressure (bar) 7.35859e+03 -2.14137e+06 -2.24436e+04 Step Time 1089 1089.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.27316e+03 1.41123e+03 1.61470e+04 4.13754e+04 7.31852e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45547e+03 1.24579e+04 1.67238e+05 1.82573e+05 -2.57649e+06 Coul. recip. Potential Pressure (bar) 7.35678e+03 -2.14138e+06 -2.24444e+04 Step Time 1090 1090.00000 Step Time 1091 1091.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.01622e+03 1.38397e+03 1.61459e+04 4.13755e+04 7.32331e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45558e+03 1.25534e+04 1.67238e+05 1.82581e+05 -2.57653e+06 Coul. recip. Potential Pressure (bar) 7.35570e+03 -2.14160e+06 -2.24448e+04 Step Time 1092 1092.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.30428e+03 1.39302e+03 1.61345e+04 4.13749e+04 7.31216e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45684e+03 1.24808e+04 1.67242e+05 1.82716e+05 -2.57700e+06 Coul. recip. Potential Pressure (bar) 7.34474e+03 -2.14173e+06 -2.24492e+04 Step Time 1093 1093.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.97591e+03 1.36774e+03 1.61333e+04 4.13744e+04 7.31825e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45697e+03 1.26110e+04 1.67240e+05 1.82727e+05 -2.57704e+06 Coul. recip. Potential Pressure (bar) 7.34354e+03 -2.14199e+06 -2.24497e+04 Step Time 1094 1094.00000 Step Time 1095 1095.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.10933e+03 1.38101e+03 1.61310e+04 4.13732e+04 7.31303e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45722e+03 1.24961e+04 1.67241e+05 1.82759e+05 -2.57714e+06 Coul. recip. Potential Pressure (bar) 7.34137e+03 -2.14203e+06 -2.24506e+04 Step Time 1096 1096.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.97845e+03 1.37606e+03 1.61292e+04 4.13734e+04 7.31803e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45742e+03 1.26267e+04 1.67241e+05 1.82776e+05 -2.57721e+06 Coul. recip. Potential Pressure (bar) 7.33958e+03 -2.14209e+06 -2.24513e+04 Step Time 1097 1097.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.16696e+03 1.39418e+03 1.61270e+04 4.13725e+04 7.30949e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45765e+03 1.24745e+04 1.67241e+05 1.82807e+05 -2.57730e+06 Coul. recip. Potential Pressure (bar) 7.33757e+03 -2.14211e+06 -2.24521e+04 Step Time 1098 1098.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.99858e+03 1.38519e+03 1.61251e+04 4.13730e+04 7.31738e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45785e+03 1.26649e+04 1.67241e+05 1.82824e+05 -2.57737e+06 Coul. recip. Potential Pressure (bar) 7.33571e+03 -2.14215e+06 -2.24529e+04 Step Time 1099 1099.00000 Step Time 1100 1100.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.00636e+03 1.38283e+03 1.61241e+04 4.13720e+04 7.31121e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45796e+03 1.25270e+04 1.67242e+05 1.82840e+05 -2.57742e+06 Coul. recip. Potential Pressure (bar) 7.33473e+03 -2.14232e+06 -2.24533e+04 Step Time 1101 1101.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.00734e+03 1.37550e+03 1.61165e+04 4.13722e+04 7.31439e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45880e+03 1.27512e+04 1.67243e+05 1.82926e+05 -2.57773e+06 Coul. recip. Potential Pressure (bar) 7.32729e+03 -2.14233e+06 -2.24563e+04 Step Time 1102 1102.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.03950e+03 1.38712e+03 1.61153e+04 4.13705e+04 7.30511e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45891e+03 1.25008e+04 1.67243e+05 1.82947e+05 -2.57778e+06 Coul. recip. Potential Pressure (bar) 7.32621e+03 -2.14258e+06 -2.24567e+04 Step Time 1103 1103.00000 Step Time 1104 1104.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.94919e+03 1.37693e+03 1.61133e+04 4.13708e+04 7.30920e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45912e+03 1.26112e+04 1.67244e+05 1.82967e+05 -2.57786e+06 Coul. recip. Potential Pressure (bar) 7.32426e+03 -2.14263e+06 -2.24575e+04 Step Time 1105 1105.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.07041e+03 1.39038e+03 1.61114e+04 4.13700e+04 7.30261e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45932e+03 1.24885e+04 1.67244e+05 1.82994e+05 -2.57794e+06 Coul. recip. Potential Pressure (bar) 7.32248e+03 -2.14268e+06 -2.24582e+04 Step Time 1106 1106.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.95562e+03 1.37982e+03 1.61093e+04 4.13704e+04 7.30826e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45954e+03 1.26399e+04 1.67244e+05 1.83013e+05 -2.57802e+06 Coul. recip. Potential Pressure (bar) 7.32049e+03 -2.14271e+06 -2.24590e+04 Step Time 1107 1107.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.13686e+03 1.40049e+03 1.61074e+04 4.13693e+04 7.29958e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45974e+03 1.24673e+04 1.67245e+05 1.83043e+05 -2.57810e+06 Coul. recip. Potential Pressure (bar) 7.31870e+03 -2.14274e+06 -2.24598e+04 Step Time 1108 1108.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.98929e+03 1.38866e+03 1.61054e+04 4.13700e+04 7.30785e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.45995e+03 1.26854e+04 1.67245e+05 1.83060e+05 -2.57818e+06 Coul. recip. Potential Pressure (bar) 7.31673e+03 -2.14275e+06 -2.24605e+04 Step Time 1109 1109.00000 Step Time 1110 1110.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.96750e+03 1.38522e+03 1.61045e+04 4.13690e+04 7.30142e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46005e+03 1.25259e+04 1.67245e+05 1.83076e+05 -2.57822e+06 Coul. recip. Potential Pressure (bar) 7.31582e+03 -2.14296e+06 -2.24609e+04 Step Time 1111 1111.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.97427e+03 1.36334e+03 1.60927e+04 4.13691e+04 7.30285e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46128e+03 1.28223e+04 1.67248e+05 1.83211e+05 -2.57870e+06 Coul. recip. Potential Pressure (bar) 7.30439e+03 -2.14305e+06 -2.24656e+04 Step Time 1112 1112.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.98607e+03 1.38146e+03 1.60917e+04 4.13670e+04 7.29362e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46139e+03 1.25079e+04 1.67247e+05 1.83233e+05 -2.57875e+06 Coul. recip. Potential Pressure (bar) 7.30348e+03 -2.14336e+06 -2.24659e+04 Step Time 1113 1113.00000 Step Time 1114 1114.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.91331e+03 1.37433e+03 1.60892e+04 4.13671e+04 7.29762e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46164e+03 1.26273e+04 1.67247e+05 1.83258e+05 -2.57885e+06 Coul. recip. Potential Pressure (bar) 7.30113e+03 -2.14340e+06 -2.24669e+04 Step Time 1115 1115.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.02295e+03 1.38910e+03 1.60876e+04 4.13662e+04 7.29098e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46181e+03 1.24874e+04 1.67248e+05 1.83283e+05 -2.57892e+06 Coul. recip. Potential Pressure (bar) 7.29963e+03 -2.14347e+06 -2.24675e+04 Step Time 1116 1116.00000 Step Time 1117 1117.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.91276e+03 1.37680e+03 1.60865e+04 4.13664e+04 7.29373e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46193e+03 1.25585e+04 1.67248e+05 1.83294e+05 -2.57896e+06 Coul. recip. Potential Pressure (bar) 7.29842e+03 -2.14355e+06 -2.24680e+04 Step Time 1118 1118.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.04096e+03 1.38828e+03 1.60817e+04 4.13656e+04 7.28749e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46240e+03 1.24840e+04 1.67249e+05 1.83355e+05 -2.57916e+06 Coul. recip. Potential Pressure (bar) 7.29401e+03 -2.14364e+06 -2.24698e+04 Step Time 1119 1119.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.89506e+03 1.37477e+03 1.60805e+04 4.13657e+04 7.29146e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46254e+03 1.25813e+04 1.67249e+05 1.83367e+05 -2.57921e+06 Coul. recip. Potential Pressure (bar) 7.29267e+03 -2.14374e+06 -2.24704e+04 Step Time 1120 1120.00000 Step Time 1121 1121.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.95023e+03 1.37931e+03 1.60788e+04 4.13651e+04 7.28784e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46270e+03 1.25145e+04 1.67249e+05 1.83389e+05 -2.57928e+06 Coul. recip. Potential Pressure (bar) 7.29113e+03 -2.14380e+06 -2.24710e+04 Step Time 1122 1122.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.88754e+03 1.37446e+03 1.60766e+04 4.13651e+04 7.29016e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46293e+03 1.25984e+04 1.67249e+05 1.83415e+05 -2.57937e+06 Coul. recip. Potential Pressure (bar) 7.28893e+03 -2.14385e+06 -2.24719e+04 Step Time 1123 1123.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.97231e+03 1.38277e+03 1.60749e+04 4.13644e+04 7.28505e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46310e+03 1.24996e+04 1.67250e+05 1.83439e+05 -2.57945e+06 Coul. recip. Potential Pressure (bar) 7.28733e+03 -2.14391e+06 -2.24725e+04 Step Time 1124 1124.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.88729e+03 1.37658e+03 1.60728e+04 4.13646e+04 7.28914e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46332e+03 1.26222e+04 1.67250e+05 1.83461e+05 -2.57953e+06 Coul. recip. Potential Pressure (bar) 7.28523e+03 -2.14394e+06 -2.24734e+04 Step Time 1125 1125.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.01549e+03 1.39006e+03 1.60710e+04 4.13637e+04 7.28198e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46349e+03 1.24798e+04 1.67251e+05 1.83488e+05 -2.57960e+06 Coul. recip. Potential Pressure (bar) 7.28361e+03 -2.14400e+06 -2.24741e+04 Step Time 1126 1126.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.90428e+03 1.38238e+03 1.60689e+04 4.13642e+04 7.28854e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46370e+03 1.26583e+04 1.67250e+05 1.83508e+05 -2.57968e+06 Coul. recip. Potential Pressure (bar) 7.28152e+03 -2.14400e+06 -2.24749e+04 Step Time 1127 1127.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.09847e+03 1.40446e+03 1.60672e+04 4.13630e+04 7.27859e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46387e+03 1.24543e+04 1.67251e+05 1.83537e+05 -2.57976e+06 Coul. recip. Potential Pressure (bar) 7.27994e+03 -2.14404e+06 -2.24756e+04 Step Time 1128 1128.00000 Step Time 1129 1129.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.88160e+03 1.38198e+03 1.60662e+04 4.13631e+04 7.28315e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46398e+03 1.25480e+04 1.67251e+05 1.83545e+05 -2.57980e+06 Coul. recip. Potential Pressure (bar) 7.27888e+03 -2.14422e+06 -2.24760e+04 Step Time 1130 1130.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.13914e+03 1.39709e+03 1.60588e+04 4.13625e+04 7.27392e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46469e+03 1.24622e+04 1.67253e+05 1.83639e+05 -2.58011e+06 Coul. recip. Potential Pressure (bar) 7.27188e+03 -2.14427e+06 -2.24789e+04 Step Time 1131 1131.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.85509e+03 1.37350e+03 1.60577e+04 4.13624e+04 7.27996e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46482e+03 1.25916e+04 1.67253e+05 1.83650e+05 -2.58016e+06 Coul. recip. Potential Pressure (bar) 7.27067e+03 -2.14448e+06 -2.24793e+04 Step Time 1132 1132.00000 Step Time 1133 1133.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.96169e+03 1.38222e+03 1.60557e+04 4.13615e+04 7.27491e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46501e+03 1.24908e+04 1.67253e+05 1.83678e+05 -2.58024e+06 Coul. recip. Potential Pressure (bar) 7.26889e+03 -2.14453e+06 -2.24801e+04 Step Time 1134 1134.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.85513e+03 1.37684e+03 1.60539e+04 4.13617e+04 7.27951e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46519e+03 1.26141e+04 1.67253e+05 1.83697e+05 -2.58031e+06 Coul. recip. Potential Pressure (bar) 7.26705e+03 -2.14457e+06 -2.24808e+04 Step Time 1135 1135.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.01372e+03 1.39185e+03 1.60520e+04 4.13608e+04 7.27178e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46537e+03 1.24699e+04 1.67254e+05 1.83726e+05 -2.58039e+06 Coul. recip. Potential Pressure (bar) 7.26531e+03 -2.14460e+06 -2.24816e+04 Step Time 1136 1136.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.87296e+03 1.38367e+03 1.60501e+04 4.13613e+04 7.27899e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46556e+03 1.26515e+04 1.67254e+05 1.83743e+05 -2.58047e+06 Coul. recip. Potential Pressure (bar) 7.26346e+03 -2.14463e+06 -2.24823e+04 Step Time 1137 1137.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.11180e+03 1.40883e+03 1.60482e+04 4.13601e+04 7.26837e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46574e+03 1.24441e+04 1.67254e+05 1.83774e+05 -2.58055e+06 Coul. recip. Potential Pressure (bar) 7.26177e+03 -2.14463e+06 -2.24831e+04 Step Time 1138 1138.00000 Step Time 1139 1139.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.85514e+03 1.38298e+03 1.60473e+04 4.13602e+04 7.27326e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46583e+03 1.25381e+04 1.67254e+05 1.83782e+05 -2.58059e+06 Coul. recip. Potential Pressure (bar) 7.26082e+03 -2.14485e+06 -2.24834e+04 Step Time 1140 1140.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.14933e+03 1.39084e+03 1.60353e+04 4.13596e+04 7.26191e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46699e+03 1.24684e+04 1.67258e+05 1.83934e+05 -2.58109e+06 Coul. recip. Potential Pressure (bar) 7.24933e+03 -2.14499e+06 -2.24882e+04 Step Time 1141 1141.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.81311e+03 1.36548e+03 1.60342e+04 4.13590e+04 7.26771e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46710e+03 1.25968e+04 1.67256e+05 1.83944e+05 -2.58113e+06 Coul. recip. Potential Pressure (bar) 7.24817e+03 -2.14525e+06 -2.24886e+04 Step Time 1142 1142.00000 Step Time 1143 1143.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.95194e+03 1.38032e+03 1.60320e+04 4.13577e+04 7.26253e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46731e+03 1.24802e+04 1.67257e+05 1.83977e+05 -2.58123e+06 Coul. recip. Potential Pressure (bar) 7.24615e+03 -2.14529e+06 -2.24895e+04 Step Time 1144 1144.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.81642e+03 1.37523e+03 1.60304e+04 4.13580e+04 7.26775e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46747e+03 1.26102e+04 1.67257e+05 1.83994e+05 -2.58129e+06 Coul. recip. Potential Pressure (bar) 7.24459e+03 -2.14535e+06 -2.24901e+04 Step Time 1145 1145.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 7.00908e+03 1.39379e+03 1.60283e+04 4.13571e+04 7.25916e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46766e+03 1.24594e+04 1.67257e+05 1.84025e+05 -2.58138e+06 Coul. recip. Potential Pressure (bar) 7.24260e+03 -2.14535e+06 -2.24910e+04 Step Time 1146 1146.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.83601e+03 1.38450e+03 1.60266e+04 4.13577e+04 7.26713e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46783e+03 1.26477e+04 1.67257e+05 1.84041e+05 -2.58145e+06 Coul. recip. Potential Pressure (bar) 7.24094e+03 -2.14540e+06 -2.24916e+04 Step Time 1147 1147.00000 Step Time 1148 1148.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.84762e+03 1.38239e+03 1.60257e+04 4.13568e+04 7.26102e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46792e+03 1.25114e+04 1.67258e+05 1.84057e+05 -2.58150e+06 Coul. recip. Potential Pressure (bar) 7.24002e+03 -2.14556e+06 -2.24920e+04 Step Time 1149 1149.00000 Step Time 1150 1150.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.79758e+03 1.37360e+03 1.60224e+04 4.13568e+04 7.26268e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46823e+03 1.25992e+04 1.67258e+05 1.84096e+05 -2.58163e+06 Coul. recip. Potential Pressure (bar) 7.23683e+03 -2.14563e+06 -2.24933e+04 Step Time 1151 1151.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.86009e+03 1.38104e+03 1.60211e+04 4.13561e+04 7.25792e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46835e+03 1.25028e+04 1.67258e+05 1.84116e+05 -2.58169e+06 Coul. recip. Potential Pressure (bar) 7.23562e+03 -2.14570e+06 -2.24938e+04 Step Time 1152 1152.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.79913e+03 1.37531e+03 1.60185e+04 4.13563e+04 7.26149e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46859e+03 1.26155e+04 1.67259e+05 1.84145e+05 -2.58179e+06 Coul. recip. Potential Pressure (bar) 7.23313e+03 -2.14573e+06 -2.24949e+04 Step Time 1153 1153.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.89046e+03 1.38558e+03 1.60171e+04 4.13554e+04 7.25514e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46873e+03 1.24846e+04 1.67259e+05 1.84168e+05 -2.58186e+06 Coul. recip. Potential Pressure (bar) 7.23179e+03 -2.14581e+06 -2.24954e+04 Step Time 1154 1154.00000 Step Time 1155 1155.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.79704e+03 1.37603e+03 1.60160e+04 4.13555e+04 7.25778e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46884e+03 1.25517e+04 1.67259e+05 1.84180e+05 -2.58190e+06 Coul. recip. Potential Pressure (bar) 7.23071e+03 -2.14588e+06 -2.24959e+04 Step Time 1156 1156.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.90969e+03 1.38571e+03 1.60123e+04 4.13548e+04 7.25213e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46917e+03 1.24786e+04 1.67260e+05 1.84230e+05 -2.58206e+06 Coul. recip. Potential Pressure (bar) 7.22722e+03 -2.14594e+06 -2.24974e+04 Step Time 1157 1157.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.78315e+03 1.37472e+03 1.60110e+04 4.13549e+04 7.25589e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46929e+03 1.25714e+04 1.67260e+05 1.84243e+05 -2.58211e+06 Coul. recip. Potential Pressure (bar) 7.22598e+03 -2.14603e+06 -2.24979e+04 Step Time 1158 1158.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.95511e+03 1.39187e+03 1.60083e+04 4.13541e+04 7.24935e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46955e+03 1.24625e+04 1.67261e+05 1.84283e+05 -2.58223e+06 Coul. recip. Potential Pressure (bar) 7.22340e+03 -2.14604e+06 -2.24990e+04 Step Time 1159 1159.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.77968e+03 1.37779e+03 1.60068e+04 4.13544e+04 7.25499e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46968e+03 1.25978e+04 1.67260e+05 1.84297e+05 -2.58229e+06 Coul. recip. Potential Pressure (bar) 7.22202e+03 -2.14613e+06 -2.24995e+04 Step Time 1160 1160.00000 Step Time 1161 1161.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.82809e+03 1.38066e+03 1.60056e+04 4.13538e+04 7.25040e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.46979e+03 1.25038e+04 1.67261e+05 1.84315e+05 -2.58234e+06 Coul. recip. Potential Pressure (bar) 7.22086e+03 -2.14621e+06 -2.25000e+04 Step Time 1162 1162.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.77928e+03 1.37658e+03 1.60025e+04 4.13540e+04 7.25367e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47009e+03 1.26304e+04 1.67261e+05 1.84352e+05 -2.58247e+06 Coul. recip. Potential Pressure (bar) 7.21777e+03 -2.14624e+06 -2.25013e+04 Step Time 1163 1163.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.85947e+03 1.38517e+03 1.60012e+04 4.13530e+04 7.24700e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47021e+03 1.24841e+04 1.67262e+05 1.84374e+05 -2.58253e+06 Coul. recip. Potential Pressure (bar) 7.21655e+03 -2.14634e+06 -2.25018e+04 Step Time 1164 1164.00000 Step Time 1165 1165.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.76783e+03 1.37598e+03 1.59998e+04 4.13531e+04 7.24985e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47032e+03 1.25587e+04 1.67262e+05 1.84388e+05 -2.58258e+06 Coul. recip. Potential Pressure (bar) 7.21530e+03 -2.14641e+06 -2.25023e+04 Step Time 1166 1166.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.88251e+03 1.38627e+03 1.59972e+04 4.13525e+04 7.24449e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47057e+03 1.24760e+04 1.67262e+05 1.84426e+05 -2.58270e+06 Coul. recip. Potential Pressure (bar) 7.21278e+03 -2.14645e+06 -2.25034e+04 Step Time 1167 1167.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.75860e+03 1.37564e+03 1.59958e+04 4.13526e+04 7.24859e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47070e+03 1.25798e+04 1.67262e+05 1.84441e+05 -2.58275e+06 Coul. recip. Potential Pressure (bar) 7.21139e+03 -2.14652e+06 -2.25039e+04 Step Time 1168 1168.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.93125e+03 1.39287e+03 1.59934e+04 4.13518e+04 7.24173e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47091e+03 1.24594e+04 1.67263e+05 1.84476e+05 -2.58286e+06 Coul. recip. Potential Pressure (bar) 7.20921e+03 -2.14653e+06 -2.25049e+04 Step Time 1169 1169.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.76180e+03 1.37950e+03 1.59920e+04 4.13522e+04 7.24787e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47105e+03 1.26101e+04 1.67263e+05 1.84490e+05 -2.58291e+06 Coul. recip. Potential Pressure (bar) 7.20767e+03 -2.14660e+06 -2.25055e+04 Step Time 1170 1170.00000 Step Time 1171 1171.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.79827e+03 1.38113e+03 1.59909e+04 4.13515e+04 7.24294e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47114e+03 1.25043e+04 1.67263e+05 1.84507e+05 -2.58296e+06 Coul. recip. Potential Pressure (bar) 7.20675e+03 -2.14671e+06 -2.25059e+04 Step Time 1172 1172.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.76432e+03 1.37667e+03 1.59868e+04 4.13517e+04 7.24641e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47152e+03 1.26531e+04 1.67264e+05 1.84556e+05 -2.58313e+06 Coul. recip. Potential Pressure (bar) 7.20281e+03 -2.14672e+06 -2.25075e+04 Step Time 1173 1173.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.83005e+03 1.38531e+03 1.59856e+04 4.13506e+04 7.23916e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47162e+03 1.24830e+04 1.67264e+05 1.84577e+05 -2.58319e+06 Coul. recip. Potential Pressure (bar) 7.20171e+03 -2.14686e+06 -2.25080e+04 Step Time 1174 1174.00000 Step Time 1175 1175.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.74065e+03 1.37593e+03 1.59842e+04 4.13508e+04 7.24234e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47175e+03 1.25672e+04 1.67264e+05 1.84593e+05 -2.58324e+06 Coul. recip. Potential Pressure (bar) 7.20027e+03 -2.14692e+06 -2.25086e+04 Step Time 1176 1176.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.85529e+03 1.38701e+03 1.59820e+04 4.13501e+04 7.23676e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47195e+03 1.24735e+04 1.67265e+05 1.84625e+05 -2.58334e+06 Coul. recip. Potential Pressure (bar) 7.19826e+03 -2.14695e+06 -2.25095e+04 Step Time 1177 1177.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.73619e+03 1.37651e+03 1.59805e+04 4.13504e+04 7.24126e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47209e+03 1.25903e+04 1.67265e+05 1.84641e+05 -2.58340e+06 Coul. recip. Potential Pressure (bar) 7.19674e+03 -2.14701e+06 -2.25101e+04 Step Time 1178 1178.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.90784e+03 1.39426e+03 1.59785e+04 4.13495e+04 7.23407e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47226e+03 1.24558e+04 1.67265e+05 1.84673e+05 -2.58349e+06 Coul. recip. Potential Pressure (bar) 7.19487e+03 -2.14702e+06 -2.25109e+04 Step Time 1179 1179.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.74751e+03 1.38150e+03 1.59769e+04 4.13500e+04 7.24078e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47240e+03 1.26246e+04 1.67265e+05 1.84688e+05 -2.58355e+06 Coul. recip. Potential Pressure (bar) 7.19334e+03 -2.14707e+06 -2.25115e+04 Step Time 1180 1180.00000 Step Time 1181 1181.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.76835e+03 1.38181e+03 1.59759e+04 4.13492e+04 7.23550e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47249e+03 1.25049e+04 1.67265e+05 1.84704e+05 -2.58360e+06 Coul. recip. Potential Pressure (bar) 7.19240e+03 -2.14720e+06 -2.25119e+04 Step Time 1182 1182.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.75205e+03 1.37535e+03 1.59702e+04 4.13495e+04 7.23883e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47300e+03 1.26862e+04 1.67266e+05 1.84773e+05 -2.58383e+06 Coul. recip. Potential Pressure (bar) 7.18705e+03 -2.14722e+06 -2.25142e+04 Step Time 1183 1183.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.79989e+03 1.38511e+03 1.59692e+04 4.13481e+04 7.23084e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47309e+03 1.24820e+04 1.67267e+05 1.84794e+05 -2.58388e+06 Coul. recip. Potential Pressure (bar) 7.18598e+03 -2.14740e+06 -2.25146e+04 Step Time 1184 1184.00000 Step Time 1185 1185.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.71385e+03 1.37560e+03 1.59675e+04 4.13484e+04 7.23432e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47323e+03 1.25779e+04 1.67267e+05 1.84812e+05 -2.58395e+06 Coul. recip. Potential Pressure (bar) 7.18438e+03 -2.14745e+06 -2.25153e+04 Step Time 1186 1186.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.82681e+03 1.38761e+03 1.59658e+04 4.13477e+04 7.22851e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47339e+03 1.24710e+04 1.67267e+05 1.84840e+05 -2.58403e+06 Coul. recip. Potential Pressure (bar) 7.18270e+03 -2.14749e+06 -2.25160e+04 Step Time 1187 1187.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.71496e+03 1.37737e+03 1.59641e+04 4.13480e+04 7.23345e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47354e+03 1.26029e+04 1.67267e+05 1.84858e+05 -2.58410e+06 Coul. recip. Potential Pressure (bar) 7.18105e+03 -2.14754e+06 -2.25167e+04 Step Time 1188 1188.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.88341e+03 1.39587e+03 1.59623e+04 4.13470e+04 7.22577e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47369e+03 1.24518e+04 1.67268e+05 1.84887e+05 -2.58418e+06 Coul. recip. Potential Pressure (bar) 7.17943e+03 -2.14755e+06 -2.25174e+04 Step Time 1189 1189.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.73607e+03 1.38391e+03 1.59606e+04 4.13477e+04 7.23320e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47385e+03 1.26418e+04 1.67267e+05 1.84904e+05 -2.58425e+06 Coul. recip. Potential Pressure (bar) 7.17772e+03 -2.14758e+06 -2.25181e+04 Step Time 1190 1190.00000 Step Time 1191 1191.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.73698e+03 1.38263e+03 1.59597e+04 4.13468e+04 7.22747e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47392e+03 1.25054e+04 1.67268e+05 1.84919e+05 -2.58429e+06 Coul. recip. Potential Pressure (bar) 7.17693e+03 -2.14774e+06 -2.25184e+04 Step Time 1192 1192.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.73522e+03 1.36976e+03 1.59513e+04 4.13471e+04 7.23014e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47466e+03 1.27366e+04 1.67270e+05 1.85025e+05 -2.58464e+06 Coul. recip. Potential Pressure (bar) 7.16887e+03 -2.14779e+06 -2.25218e+04 Step Time 1193 1193.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.75914e+03 1.38227e+03 1.59503e+04 4.13454e+04 7.22168e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47474e+03 1.24860e+04 1.67269e+05 1.85045e+05 -2.58469e+06 Coul. recip. Potential Pressure (bar) 7.16802e+03 -2.14803e+06 -2.25222e+04 Step Time 1194 1194.00000 Step Time 1195 1195.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.68549e+03 1.37419e+03 1.59483e+04 4.13456e+04 7.22533e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47492e+03 1.25934e+04 1.67270e+05 1.85068e+05 -2.58477e+06 Coul. recip. Potential Pressure (bar) 7.16609e+03 -2.14807e+06 -2.25230e+04 Step Time 1196 1196.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.79143e+03 1.38723e+03 1.59467e+04 4.13448e+04 7.21916e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47505e+03 1.24696e+04 1.67270e+05 1.85094e+05 -2.58484e+06 Coul. recip. Potential Pressure (bar) 7.16466e+03 -2.14812e+06 -2.25236e+04 Step Time 1197 1197.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.69468e+03 1.37810e+03 1.59449e+04 4.13452e+04 7.22457e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47522e+03 1.26220e+04 1.67270e+05 1.85114e+05 -2.58492e+06 Coul. recip. Potential Pressure (bar) 7.16277e+03 -2.14814e+06 -2.25244e+04 Step Time 1198 1198.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.85173e+03 1.39727e+03 1.59433e+04 4.13442e+04 7.21638e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47535e+03 1.24478e+04 1.67271e+05 1.85141e+05 -2.58499e+06 Coul. recip. Potential Pressure (bar) 7.16138e+03 -2.14819e+06 -2.25250e+04 Step Time 1199 1199.00000 Step Time 1200 1200.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.68584e+03 1.37928e+03 1.59424e+04 4.13444e+04 7.22014e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47543e+03 1.25308e+04 1.67270e+05 1.85150e+05 -2.58503e+06 Coul. recip. Potential Pressure (bar) 7.16047e+03 -2.14832e+06 -2.25254e+04 Step Time 1201 1201.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.87780e+03 1.39149e+03 1.59362e+04 4.13437e+04 7.21239e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47596e+03 1.24521e+04 1.67272e+05 1.85235e+05 -2.58529e+06 Coul. recip. Potential Pressure (bar) 7.15466e+03 -2.14838e+06 -2.25279e+04 Step Time 1202 1202.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.66324e+03 1.37327e+03 1.59352e+04 4.13437e+04 7.21759e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47605e+03 1.25649e+04 1.67272e+05 1.85246e+05 -2.58534e+06 Coul. recip. Potential Pressure (bar) 7.15358e+03 -2.14854e+06 -2.25283e+04 Step Time 1203 1203.00000 Step Time 1204 1204.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.74701e+03 1.38013e+03 1.59335e+04 4.13430e+04 7.21331e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47619e+03 1.24808e+04 1.67272e+05 1.85272e+05 -2.58541e+06 Coul. recip. Potential Pressure (bar) 7.15196e+03 -2.14859e+06 -2.25290e+04 Step Time 1205 1205.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.65953e+03 1.37487e+03 1.59318e+04 4.13431e+04 7.21697e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47633e+03 1.25840e+04 1.67272e+05 1.85292e+05 -2.58548e+06 Coul. recip. Potential Pressure (bar) 7.15042e+03 -2.14863e+06 -2.25297e+04 Step Time 1206 1206.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.78516e+03 1.38681e+03 1.59301e+04 4.13424e+04 7.21061e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47648e+03 1.24626e+04 1.67273e+05 1.85319e+05 -2.58556e+06 Coul. recip. Potential Pressure (bar) 7.14881e+03 -2.14866e+06 -2.25304e+04 Step Time 1207 1207.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.66724e+03 1.37919e+03 1.59284e+04 4.13428e+04 7.21650e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47662e+03 1.26143e+04 1.67272e+05 1.85337e+05 -2.58562e+06 Coul. recip. Potential Pressure (bar) 7.14714e+03 -2.14869e+06 -2.25311e+04 Step Time 1208 1208.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.85638e+03 1.39880e+03 1.59267e+04 4.13417e+04 7.20770e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47676e+03 1.24396e+04 1.67273e+05 1.85366e+05 -2.58570e+06 Coul. recip. Potential Pressure (bar) 7.14559e+03 -2.14871e+06 -2.25317e+04 Step Time 1209 1209.00000 Step Time 1210 1210.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.66384e+03 1.37962e+03 1.59259e+04 4.13419e+04 7.21181e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47684e+03 1.25230e+04 1.67273e+05 1.85374e+05 -2.58574e+06 Coul. recip. Potential Pressure (bar) 7.14474e+03 -2.14887e+06 -2.25321e+04 Step Time 1211 1211.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.88400e+03 1.38793e+03 1.59161e+04 4.13411e+04 7.20215e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47765e+03 1.24521e+04 1.67276e+05 1.85508e+05 -2.58616e+06 Coul. recip. Potential Pressure (bar) 7.13559e+03 -2.14902e+06 -2.25360e+04 Step Time 1212 1212.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.63061e+03 1.36876e+03 1.59151e+04 4.13408e+04 7.20737e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47774e+03 1.25647e+04 1.67275e+05 1.85519e+05 -2.58620e+06 Coul. recip. Potential Pressure (bar) 7.13450e+03 -2.14921e+06 -2.25364e+04 Step Time 1213 1213.00000 Step Time 1214 1214.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.73696e+03 1.37918e+03 1.59131e+04 4.13399e+04 7.20295e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47790e+03 1.24713e+04 1.67275e+05 1.85550e+05 -2.58629e+06 Coul. recip. Potential Pressure (bar) 7.13279e+03 -2.14925e+06 -2.25372e+04 Step Time 1215 1215.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.62816e+03 1.37397e+03 1.59116e+04 4.13401e+04 7.20719e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47802e+03 1.25792e+04 1.67275e+05 1.85566e+05 -2.58635e+06 Coul. recip. Potential Pressure (bar) 7.13130e+03 -2.14930e+06 -2.25379e+04 Step Time 1216 1216.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.78021e+03 1.38835e+03 1.59098e+04 4.13394e+04 7.20016e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47816e+03 1.24528e+04 1.67276e+05 1.85596e+05 -2.58643e+06 Coul. recip. Potential Pressure (bar) 7.12956e+03 -2.14932e+06 -2.25386e+04 Step Time 1217 1217.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.63638e+03 1.37977e+03 1.59082e+04 4.13398e+04 7.20664e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47830e+03 1.26099e+04 1.67276e+05 1.85612e+05 -2.58649e+06 Coul. recip. Potential Pressure (bar) 7.12809e+03 -2.14936e+06 -2.25392e+04 Step Time 1218 1218.00000 Step Time 1219 1219.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.65860e+03 1.37956e+03 1.59073e+04 4.13391e+04 7.20171e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47837e+03 1.24991e+04 1.67276e+05 1.85628e+05 -2.58653e+06 Coul. recip. Potential Pressure (bar) 7.12726e+03 -2.14948e+06 -2.25396e+04 Step Time 1220 1220.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.63789e+03 1.37341e+03 1.59013e+04 4.13393e+04 7.20444e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47886e+03 1.26670e+04 1.67277e+05 1.85706e+05 -2.58679e+06 Coul. recip. Potential Pressure (bar) 7.12152e+03 -2.14953e+06 -2.25420e+04 Step Time 1221 1221.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.68442e+03 1.38260e+03 1.59003e+04 4.13380e+04 7.19703e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47894e+03 1.24773e+04 1.67277e+05 1.85726e+05 -2.58684e+06 Coul. recip. Potential Pressure (bar) 7.12063e+03 -2.14969e+06 -2.25425e+04 Step Time 1222 1222.00000 Step Time 1223 1223.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.60771e+03 1.37441e+03 1.58986e+04 4.13382e+04 7.20036e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47907e+03 1.25668e+04 1.67277e+05 1.85745e+05 -2.58690e+06 Coul. recip. Potential Pressure (bar) 7.11904e+03 -2.14974e+06 -2.25431e+04 Step Time 1224 1224.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.70815e+03 1.38511e+03 1.58970e+04 4.13375e+04 7.19497e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47920e+03 1.24659e+04 1.67278e+05 1.85771e+05 -2.58698e+06 Coul. recip. Potential Pressure (bar) 7.11754e+03 -2.14978e+06 -2.25438e+04 Step Time 1225 1225.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.60795e+03 1.37614e+03 1.58953e+04 4.13378e+04 7.19959e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47934e+03 1.25898e+04 1.67278e+05 1.85790e+05 -2.58705e+06 Coul. recip. Potential Pressure (bar) 7.11591e+03 -2.14982e+06 -2.25445e+04 Step Time 1226 1226.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.75736e+03 1.39242e+03 1.58937e+04 4.13370e+04 7.19242e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47946e+03 1.24473e+04 1.67278e+05 1.85818e+05 -2.58712e+06 Coul. recip. Potential Pressure (bar) 7.11443e+03 -2.14985e+06 -2.25451e+04 Step Time 1227 1227.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.62495e+03 1.38183e+03 1.58920e+04 4.13376e+04 7.19934e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47960e+03 1.26256e+04 1.67278e+05 1.85835e+05 -2.58719e+06 Coul. recip. Potential Pressure (bar) 7.11285e+03 -2.14986e+06 -2.25458e+04 Step Time 1228 1228.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.84971e+03 1.40768e+03 1.58904e+04 4.13364e+04 7.18945e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47972e+03 1.24227e+04 1.67279e+05 1.85865e+05 -2.58726e+06 Coul. recip. Potential Pressure (bar) 7.11137e+03 -2.14986e+06 -2.25464e+04 Step Time 1229 1229.00000 Step Time 1230 1230.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.60894e+03 1.38217e+03 1.58896e+04 4.13365e+04 7.19419e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.47979e+03 1.25151e+04 1.67279e+05 1.85872e+05 -2.58730e+06 Coul. recip. Potential Pressure (bar) 7.11050e+03 -2.15006e+06 -2.25468e+04 Step Time 1231 1231.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.88122e+03 1.38977e+03 1.58798e+04 4.13362e+04 7.18437e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48056e+03 1.24453e+04 1.67282e+05 1.86008e+05 -2.58773e+06 Coul. recip. Potential Pressure (bar) 7.10137e+03 -2.15016e+06 -2.25507e+04 Step Time 1232 1232.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.57336e+03 1.36646e+03 1.58788e+04 4.13358e+04 7.19026e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48063e+03 1.25701e+04 1.67280e+05 1.86019e+05 -2.58776e+06 Coul. recip. Potential Pressure (bar) 7.10046e+03 -2.15040e+06 -2.25511e+04 Step Time 1233 1233.00000 Step Time 1234 1234.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.70227e+03 1.37952e+03 1.58769e+04 4.13346e+04 7.18549e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48078e+03 1.24596e+04 1.67280e+05 1.86050e+05 -2.58785e+06 Coul. recip. Potential Pressure (bar) 7.09874e+03 -2.15043e+06 -2.25519e+04 Step Time 1235 1235.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.57602e+03 1.37452e+03 1.58754e+04 4.13349e+04 7.19050e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48090e+03 1.25845e+04 1.67280e+05 1.86066e+05 -2.58791e+06 Coul. recip. Potential Pressure (bar) 7.09735e+03 -2.15048e+06 -2.25525e+04 Step Time 1236 1236.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.75706e+03 1.39192e+03 1.58736e+04 4.13341e+04 7.18249e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48104e+03 1.24390e+04 1.67281e+05 1.86096e+05 -2.58799e+06 Coul. recip. Potential Pressure (bar) 7.09563e+03 -2.15048e+06 -2.25532e+04 Step Time 1237 1237.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.59383e+03 1.38286e+03 1.58721e+04 4.13346e+04 7.19033e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48116e+03 1.26205e+04 1.67281e+05 1.86111e+05 -2.58805e+06 Coul. recip. Potential Pressure (bar) 7.09415e+03 -2.15052e+06 -2.25539e+04 Step Time 1238 1238.00000 Step Time 1239 1239.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.60732e+03 1.38123e+03 1.58712e+04 4.13338e+04 7.18462e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48123e+03 1.24899e+04 1.67281e+05 1.86127e+05 -2.58809e+06 Coul. recip. Potential Pressure (bar) 7.09340e+03 -2.15067e+06 -2.25542e+04 Step Time 1240 1240.00000 Step Time 1241 1241.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.55961e+03 1.37264e+03 1.58682e+04 4.13339e+04 7.18641e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48146e+03 1.25746e+04 1.67282e+05 1.86166e+05 -2.58822e+06 Coul. recip. Potential Pressure (bar) 7.09057e+03 -2.15073e+06 -2.25554e+04 Step Time 1242 1242.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.61958e+03 1.37987e+03 1.58670e+04 4.13333e+04 7.18201e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48154e+03 1.24815e+04 1.67282e+05 1.86185e+05 -2.58827e+06 Coul. recip. Potential Pressure (bar) 7.08952e+03 -2.15079e+06 -2.25559e+04 Step Time 1243 1243.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.56146e+03 1.37433e+03 1.58647e+04 4.13334e+04 7.18559e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48172e+03 1.25898e+04 1.67282e+05 1.86214e+05 -2.58837e+06 Coul. recip. Potential Pressure (bar) 7.08728e+03 -2.15082e+06 -2.25568e+04 Step Time 1244 1244.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.64853e+03 1.38414e+03 1.58634e+04 4.13326e+04 7.17973e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48182e+03 1.24639e+04 1.67282e+05 1.86236e+05 -2.58843e+06 Coul. recip. Potential Pressure (bar) 7.08612e+03 -2.15089e+06 -2.25574e+04 Step Time 1245 1245.00000 Step Time 1246 1246.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.56102e+03 1.37515e+03 1.58624e+04 4.13327e+04 7.18233e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48190e+03 1.25288e+04 1.67282e+05 1.86248e+05 -2.58847e+06 Coul. recip. Potential Pressure (bar) 7.08515e+03 -2.15096e+06 -2.25578e+04 Step Time 1247 1247.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.66750e+03 1.38445e+03 1.58592e+04 4.13321e+04 7.17741e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48215e+03 1.24576e+04 1.67283e+05 1.86295e+05 -2.58861e+06 Coul. recip. Potential Pressure (bar) 7.08226e+03 -2.15101e+06 -2.25590e+04 Step Time 1248 1248.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.54870e+03 1.37404e+03 1.58581e+04 4.13322e+04 7.18118e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48224e+03 1.25476e+04 1.67283e+05 1.86307e+05 -2.58865e+06 Coul. recip. Potential Pressure (bar) 7.08119e+03 -2.15108e+06 -2.25595e+04 Step Time 1249 1249.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.71021e+03 1.39013e+03 1.58557e+04 4.13315e+04 7.17520e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48243e+03 1.24421e+04 1.67284e+05 1.86346e+05 -2.58876e+06 Coul. recip. Potential Pressure (bar) 7.07901e+03 -2.15109e+06 -2.25605e+04 Step Time 1250 1250.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.54553e+03 1.37677e+03 1.58544e+04 4.13318e+04 7.18068e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48253e+03 1.25730e+04 1.67283e+05 1.86358e+05 -2.58881e+06 Coul. recip. Potential Pressure (bar) 7.07777e+03 -2.15117e+06 -2.25610e+04 Step Time 1251 1251.00000 Step Time 1252 1252.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.59235e+03 1.37966e+03 1.58533e+04 4.13312e+04 7.17641e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48261e+03 1.24825e+04 1.67284e+05 1.86376e+05 -2.58886e+06 Coul. recip. Potential Pressure (bar) 7.07680e+03 -2.15125e+06 -2.25614e+04 Step Time 1253 1253.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.54512e+03 1.37548e+03 1.58504e+04 4.13314e+04 7.17998e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48286e+03 1.26040e+04 1.67284e+05 1.86413e+05 -2.58898e+06 Coul. recip. Potential Pressure (bar) 7.07405e+03 -2.15127e+06 -2.25626e+04 Step Time 1254 1254.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.62226e+03 1.38379e+03 1.58492e+04 4.13305e+04 7.17376e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48295e+03 1.24635e+04 1.67284e+05 1.86434e+05 -2.58903e+06 Coul. recip. Potential Pressure (bar) 7.07303e+03 -2.15136e+06 -2.25631e+04 Step Time 1255 1255.00000 Step Time 1256 1256.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.53617e+03 1.37512e+03 1.58481e+04 4.13307e+04 7.17669e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48305e+03 1.25356e+04 1.67284e+05 1.86448e+05 -2.58908e+06 Coul. recip. Potential Pressure (bar) 7.07199e+03 -2.15142e+06 -2.25635e+04 Step Time 1257 1257.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.64445e+03 1.38490e+03 1.58457e+04 4.13301e+04 7.17186e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48324e+03 1.24553e+04 1.67285e+05 1.86484e+05 -2.58919e+06 Coul. recip. Potential Pressure (bar) 7.06977e+03 -2.15145e+06 -2.25645e+04 Step Time 1258 1258.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.52788e+03 1.37483e+03 1.58444e+04 4.13303e+04 7.17602e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48336e+03 1.25557e+04 1.67285e+05 1.86498e+05 -2.58924e+06 Coul. recip. Potential Pressure (bar) 7.06856e+03 -2.15152e+06 -2.25650e+04 Step Time 1259 1259.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.69030e+03 1.39101e+03 1.58424e+04 4.13295e+04 7.16978e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48354e+03 1.24392e+04 1.67286e+05 1.86531e+05 -2.58933e+06 Coul. recip. Potential Pressure (bar) 7.06672e+03 -2.15152e+06 -2.25658e+04 Step Time 1260 1260.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.53065e+03 1.37833e+03 1.58410e+04 4.13299e+04 7.17591e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48367e+03 1.25847e+04 1.67285e+05 1.86545e+05 -2.58938e+06 Coul. recip. Potential Pressure (bar) 7.06539e+03 -2.15159e+06 -2.25664e+04 Step Time 1261 1261.00000 Step Time 1262 1262.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.56675e+03 1.38009e+03 1.58400e+04 4.13292e+04 7.17137e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48375e+03 1.24831e+04 1.67286e+05 1.86561e+05 -2.58943e+06 Coul. recip. Potential Pressure (bar) 7.06454e+03 -2.15168e+06 -2.25668e+04 Step Time 1263 1263.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.53278e+03 1.37544e+03 1.58363e+04 4.13295e+04 7.17525e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48412e+03 1.26256e+04 1.67286e+05 1.86611e+05 -2.58959e+06 Coul. recip. Potential Pressure (bar) 7.06107e+03 -2.15170e+06 -2.25683e+04 Step Time 1264 1264.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.59703e+03 1.38386e+03 1.58352e+04 4.13284e+04 7.16853e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48422e+03 1.24626e+04 1.67286e+05 1.86631e+05 -2.58964e+06 Coul. recip. Potential Pressure (bar) 7.06008e+03 -2.15182e+06 -2.25687e+04 Step Time 1265 1265.00000 Step Time 1266 1266.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.51282e+03 1.37499e+03 1.58339e+04 4.13286e+04 7.17184e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48436e+03 1.25438e+04 1.67287e+05 1.86646e+05 -2.58969e+06 Coul. recip. Potential Pressure (bar) 7.05888e+03 -2.15187e+06 -2.25693e+04 Step Time 1267 1267.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.62120e+03 1.38553e+03 1.58320e+04 4.13280e+04 7.16691e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48455e+03 1.24531e+04 1.67287e+05 1.86677e+05 -2.58978e+06 Coul. recip. Potential Pressure (bar) 7.05716e+03 -2.15191e+06 -2.25700e+04 Step Time 1268 1268.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.50876e+03 1.37555e+03 1.58306e+04 4.13282e+04 7.17148e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48471e+03 1.25658e+04 1.67287e+05 1.86692e+05 -2.58984e+06 Coul. recip. Potential Pressure (bar) 7.05586e+03 -2.15196e+06 -2.25706e+04 Step Time 1269 1269.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.67053e+03 1.39230e+03 1.58288e+04 4.13274e+04 7.16486e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48489e+03 1.24358e+04 1.67288e+05 1.86722e+05 -2.58991e+06 Coul. recip. Potential Pressure (bar) 7.05422e+03 -2.15196e+06 -2.25713e+04 Step Time 1270 1270.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.51882e+03 1.38012e+03 1.58274e+04 4.13280e+04 7.17160e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48505e+03 1.25986e+04 1.67287e+05 1.86737e+05 -2.58997e+06 Coul. recip. Potential Pressure (bar) 7.05289e+03 -2.15201e+06 -2.25719e+04 Step Time 1271 1271.00000 Step Time 1272 1272.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.54082e+03 1.38068e+03 1.58265e+04 4.13272e+04 7.16673e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48515e+03 1.24838e+04 1.67288e+05 1.86753e+05 -2.59001e+06 Coul. recip. Potential Pressure (bar) 7.05209e+03 -2.15213e+06 -2.25722e+04 Step Time 1273 1273.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.52247e+03 1.37399e+03 1.58213e+04 4.13276e+04 7.17079e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48574e+03 1.26570e+04 1.67289e+05 1.86822e+05 -2.59023e+06 Coul. recip. Potential Pressure (bar) 7.04727e+03 -2.15214e+06 -2.25744e+04 Step Time 1274 1274.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.57090e+03 1.38353e+03 1.58203e+04 4.13262e+04 7.16345e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48585e+03 1.24619e+04 1.67289e+05 1.86842e+05 -2.59028e+06 Coul. recip. Potential Pressure (bar) 7.04643e+03 -2.15231e+06 -2.25748e+04 Step Time 1275 1275.00000 Step Time 1276 1276.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.48957e+03 1.37460e+03 1.58189e+04 4.13265e+04 7.16702e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48602e+03 1.25540e+04 1.67289e+05 1.86860e+05 -2.59034e+06 Coul. recip. Potential Pressure (bar) 7.04502e+03 -2.15235e+06 -2.25754e+04 Step Time 1277 1277.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.59668e+03 1.38603e+03 1.58172e+04 4.13258e+04 7.16166e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48620e+03 1.24508e+04 1.67289e+05 1.86886e+05 -2.59041e+06 Coul. recip. Potential Pressure (bar) 7.04358e+03 -2.15239e+06 -2.25760e+04 Step Time 1278 1278.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.49050e+03 1.37628e+03 1.58157e+04 4.13262e+04 7.16667e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48638e+03 1.25778e+04 1.67289e+05 1.86903e+05 -2.59048e+06 Coul. recip. Potential Pressure (bar) 7.04211e+03 -2.15243e+06 -2.25766e+04 Step Time 1279 1279.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.64982e+03 1.39374e+03 1.58141e+04 4.13253e+04 7.15952e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48656e+03 1.24320e+04 1.67290e+05 1.86932e+05 -2.59055e+06 Coul. recip. Potential Pressure (bar) 7.04075e+03 -2.15245e+06 -2.25773e+04 Step Time 1280 1280.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.50946e+03 1.38226e+03 1.58126e+04 4.13260e+04 7.16680e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48674e+03 1.26149e+04 1.67289e+05 1.86947e+05 -2.59061e+06 Coul. recip. Potential Pressure (bar) 7.03926e+03 -2.15246e+06 -2.25779e+04 Step Time 1281 1281.00000 Step Time 1282 1282.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.51350e+03 1.38140e+03 1.58118e+04 4.13251e+04 7.16146e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48683e+03 1.24844e+04 1.67290e+05 1.86962e+05 -2.59065e+06 Coul. recip. Potential Pressure (bar) 7.03855e+03 -2.15262e+06 -2.25782e+04 Step Time 1283 1283.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.50740e+03 1.36828e+03 1.58040e+04 4.13256e+04 7.16498e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48775e+03 1.27043e+04 1.67292e+05 1.87069e+05 -2.59099e+06 Coul. recip. Potential Pressure (bar) 7.03131e+03 -2.15266e+06 -2.25814e+04 Step Time 1284 1284.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.53512e+03 1.38064e+03 1.58031e+04 4.13240e+04 7.15694e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48785e+03 1.24661e+04 1.67291e+05 1.87088e+05 -2.59103e+06 Coul. recip. Potential Pressure (bar) 7.03053e+03 -2.15289e+06 -2.25818e+04 Step Time 1285 1285.00000 Step Time 1286 1286.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.46495e+03 1.37314e+03 1.58013e+04 4.13243e+04 7.16064e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48805e+03 1.25687e+04 1.67291e+05 1.87111e+05 -2.59111e+06 Coul. recip. Potential Pressure (bar) 7.02882e+03 -2.15292e+06 -2.25825e+04 Step Time 1287 1287.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.56589e+03 1.38557e+03 1.57999e+04 4.13235e+04 7.15492e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48821e+03 1.24496e+04 1.67292e+05 1.87135e+05 -2.59117e+06 Coul. recip. Potential Pressure (bar) 7.02764e+03 -2.15297e+06 -2.25831e+04 Step Time 1288 1288.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.47303e+03 1.37682e+03 1.57982e+04 4.13240e+04 7.16029e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48841e+03 1.25959e+04 1.67292e+05 1.87154e+05 -2.59124e+06 Coul. recip. Potential Pressure (bar) 7.02599e+03 -2.15298e+06 -2.25838e+04 Step Time 1289 1289.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.62260e+03 1.39500e+03 1.57968e+04 4.13230e+04 7.15260e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48856e+03 1.24283e+04 1.67292e+05 1.87181e+05 -2.59131e+06 Coul. recip. Potential Pressure (bar) 7.02480e+03 -2.15302e+06 -2.25843e+04 Step Time 1290 1290.00000 Step Time 1291 1291.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.46727e+03 1.37818e+03 1.57960e+04 4.13233e+04 7.15630e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48865e+03 1.25090e+04 1.67292e+05 1.87189e+05 -2.59134e+06 Coul. recip. Potential Pressure (bar) 7.02398e+03 -2.15314e+06 -2.25847e+04 Step Time 1292 1292.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.64870e+03 1.39017e+03 1.57906e+04 4.13228e+04 7.14976e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48925e+03 1.24313e+04 1.67294e+05 1.87269e+05 -2.59158e+06 Coul. recip. Potential Pressure (bar) 7.01905e+03 -2.15319e+06 -2.25869e+04 Step Time 1293 1293.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.44707e+03 1.37292e+03 1.57896e+04 4.13228e+04 7.15480e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48936e+03 1.25408e+04 1.67293e+05 1.87279e+05 -2.59162e+06 Coul. recip. Potential Pressure (bar) 7.01812e+03 -2.15333e+06 -2.25872e+04 Step Time 1294 1294.00000 Step Time 1295 1295.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.52660e+03 1.37938e+03 1.57881e+04 4.13222e+04 7.15092e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48953e+03 1.24603e+04 1.67293e+05 1.87304e+05 -2.59169e+06 Coul. recip. Potential Pressure (bar) 7.01681e+03 -2.15337e+06 -2.25879e+04 Step Time 1296 1296.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.44350e+03 1.37418e+03 1.57865e+04 4.13224e+04 7.15458e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48970e+03 1.25594e+04 1.67293e+05 1.87323e+05 -2.59175e+06 Coul. recip. Potential Pressure (bar) 7.01537e+03 -2.15341e+06 -2.25885e+04 Step Time 1297 1297.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.56282e+03 1.38548e+03 1.57850e+04 4.13218e+04 7.14879e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.48988e+03 1.24427e+04 1.67294e+05 1.87349e+05 -2.59182e+06 Coul. recip. Potential Pressure (bar) 7.01401e+03 -2.15344e+06 -2.25891e+04 Step Time 1298 1298.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.45023e+03 1.37801e+03 1.57834e+04 4.13222e+04 7.15458e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49005e+03 1.25884e+04 1.67294e+05 1.87366e+05 -2.59188e+06 Coul. recip. Potential Pressure (bar) 7.01260e+03 -2.15346e+06 -2.25897e+04 Step Time 1299 1299.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.62973e+03 1.39658e+03 1.57818e+04 4.13213e+04 7.14641e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49022e+03 1.24204e+04 1.67295e+05 1.87394e+05 -2.59195e+06 Coul. recip. Potential Pressure (bar) 7.01125e+03 -2.15348e+06 -2.25904e+04 Step Time 1300 1300.00000 Step Time 1301 1301.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.44959e+03 1.37862e+03 1.57811e+04 4.13215e+04 7.15048e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49031e+03 1.25014e+04 1.67295e+05 1.87401e+05 -2.59198e+06 Coul. recip. Potential Pressure (bar) 7.01048e+03 -2.15362e+06 -2.25907e+04 Step Time 1302 1302.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.65809e+03 1.38702e+03 1.57724e+04 4.13210e+04 7.14287e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49127e+03 1.24307e+04 1.67297e+05 1.87526e+05 -2.59236e+06 Coul. recip. Potential Pressure (bar) 7.00277e+03 -2.15374e+06 -2.25941e+04 Step Time 1303 1303.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.42046e+03 1.36899e+03 1.57715e+04 4.13209e+04 7.14816e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49138e+03 1.25401e+04 1.67296e+05 1.87535e+05 -2.59239e+06 Coul. recip. Potential Pressure (bar) 7.00188e+03 -2.15391e+06 -2.25945e+04 Step Time 1304 1304.00000 Step Time 1305 1305.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.52085e+03 1.37860e+03 1.57697e+04 4.13201e+04 7.14424e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49158e+03 1.24512e+04 1.67296e+05 1.87565e+05 -2.59247e+06 Coul. recip. Potential Pressure (bar) 7.00032e+03 -2.15395e+06 -2.25952e+04 Step Time 1306 1306.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.41785e+03 1.37338e+03 1.57682e+04 4.13204e+04 7.14852e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49174e+03 1.25547e+04 1.67296e+05 1.87581e+05 -2.59253e+06 Coul. recip. Potential Pressure (bar) 6.99908e+03 -2.15399e+06 -2.25958e+04 Step Time 1307 1307.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.56212e+03 1.38698e+03 1.57665e+04 4.13197e+04 7.14226e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49194e+03 1.24332e+04 1.67297e+05 1.87609e+05 -2.59260e+06 Coul. recip. Potential Pressure (bar) 6.99753e+03 -2.15401e+06 -2.25964e+04 Step Time 1308 1308.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.42494e+03 1.37856e+03 1.57651e+04 4.13202e+04 7.14872e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49210e+03 1.25841e+04 1.67297e+05 1.87625e+05 -2.59266e+06 Coul. recip. Potential Pressure (bar) 6.99626e+03 -2.15405e+06 -2.25970e+04 Step Time 1309 1309.00000 Step Time 1310 1310.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.44864e+03 1.37867e+03 1.57643e+04 4.13196e+04 7.14408e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49220e+03 1.24783e+04 1.67297e+05 1.87639e+05 -2.59270e+06 Coul. recip. Potential Pressure (bar) 6.99556e+03 -2.15416e+06 -2.25973e+04 Step Time 1311 1311.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.42631e+03 1.37244e+03 1.57585e+04 4.13200e+04 7.14787e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49284e+03 1.26375e+04 1.67298e+05 1.87715e+05 -2.59294e+06 Coul. recip. Potential Pressure (bar) 6.99048e+03 -2.15420e+06 -2.25996e+04 Step Time 1312 1312.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.47398e+03 1.38138e+03 1.57576e+04 4.13188e+04 7.14100e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49296e+03 1.24575e+04 1.67298e+05 1.87734e+05 -2.59298e+06 Coul. recip. Potential Pressure (bar) 6.98963e+03 -2.15435e+06 -2.26000e+04 Step Time 1313 1313.00000 Step Time 1314 1314.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.40091e+03 1.37361e+03 1.57561e+04 4.13191e+04 7.14450e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49314e+03 1.25432e+04 1.67298e+05 1.87753e+05 -2.59304e+06 Coul. recip. Potential Pressure (bar) 6.98830e+03 -2.15439e+06 -2.26006e+04 Step Time 1315 1315.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.49687e+03 1.38381e+03 1.57545e+04 4.13185e+04 7.13973e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49331e+03 1.24462e+04 1.67298e+05 1.87778e+05 -2.59311e+06 Coul. recip. Potential Pressure (bar) 6.98702e+03 -2.15443e+06 -2.26012e+04 Step Time 1316 1316.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.40092e+03 1.37520e+03 1.57530e+04 4.13189e+04 7.14452e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49350e+03 1.25650e+04 1.67298e+05 1.87796e+05 -2.59317e+06 Coul. recip. Potential Pressure (bar) 6.98558e+03 -2.15446e+06 -2.26018e+04 Step Time 1317 1317.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.54335e+03 1.39064e+03 1.57514e+04 4.13181e+04 7.13812e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49368e+03 1.24281e+04 1.67299e+05 1.87822e+05 -2.59324e+06 Coul. recip. Potential Pressure (bar) 6.98429e+03 -2.15448e+06 -2.26024e+04 Step Time 1318 1318.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.41602e+03 1.38037e+03 1.57499e+04 4.13188e+04 7.14513e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49386e+03 1.25991e+04 1.67299e+05 1.87838e+05 -2.59330e+06 Coul. recip. Potential Pressure (bar) 6.98287e+03 -2.15450e+06 -2.26030e+04 Step Time 1319 1319.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.62993e+03 1.40478e+03 1.57483e+04 4.13177e+04 7.13608e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49404e+03 1.24041e+04 1.67299e+05 1.87867e+05 -2.59337e+06 Coul. recip. Potential Pressure (bar) 6.98156e+03 -2.15450e+06 -2.26036e+04 Step Time 1320 1320.00000 Step Time 1321 1321.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.40451e+03 1.38095e+03 1.57475e+04 4.13180e+04 7.14087e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49414e+03 1.24940e+04 1.67299e+05 1.87874e+05 -2.59340e+06 Coul. recip. Potential Pressure (bar) 6.98086e+03 -2.15468e+06 -2.26039e+04 Step Time 1322 1322.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.66179e+03 1.38862e+03 1.57385e+04 4.13181e+04 7.13382e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49522e+03 1.24242e+04 1.67302e+05 1.88002e+05 -2.59379e+06 Coul. recip. Potential Pressure (bar) 6.97294e+03 -2.15476e+06 -2.26075e+04 Step Time 1323 1323.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.37275e+03 1.36673e+03 1.57375e+04 4.13178e+04 7.13993e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49535e+03 1.25452e+04 1.67301e+05 1.88012e+05 -2.59382e+06 Coul. recip. Potential Pressure (bar) 6.97210e+03 -2.15498e+06 -2.26078e+04 Step Time 1324 1324.00000 Step Time 1325 1325.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.49483e+03 1.37894e+03 1.57357e+04 4.13168e+04 7.13586e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49558e+03 1.24400e+04 1.67301e+05 1.88041e+05 -2.59390e+06 Coul. recip. Potential Pressure (bar) 6.97060e+03 -2.15500e+06 -2.26085e+04 Step Time 1326 1326.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.37467e+03 1.37382e+03 1.57343e+04 4.13172e+04 7.14102e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49576e+03 1.25596e+04 1.67301e+05 1.88056e+05 -2.59395e+06 Coul. recip. Potential Pressure (bar) 6.96941e+03 -2.15505e+06 -2.26091e+04 Step Time 1327 1327.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.54692e+03 1.39033e+03 1.57326e+04 4.13165e+04 7.13396e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49597e+03 1.24200e+04 1.67301e+05 1.88085e+05 -2.59403e+06 Coul. recip. Potential Pressure (bar) 6.96791e+03 -2.15505e+06 -2.26097e+04 Step Time 1328 1328.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.39023e+03 1.38135e+03 1.57311e+04 4.13172e+04 7.14173e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49615e+03 1.25940e+04 1.67301e+05 1.88100e+05 -2.59408e+06 Coul. recip. Potential Pressure (bar) 6.96666e+03 -2.15508e+06 -2.26103e+04 Step Time 1329 1329.00000 Step Time 1330 1330.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.40691e+03 1.38024e+03 1.57303e+04 4.13164e+04 7.13646e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49626e+03 1.24696e+04 1.67302e+05 1.88115e+05 -2.59412e+06 Coul. recip. Potential Pressure (bar) 6.96599e+03 -2.15522e+06 -2.26106e+04 Step Time 1331 1331.00000 Step Time 1332 1332.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.36092e+03 1.37207e+03 1.57275e+04 4.13167e+04 7.13908e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49663e+03 1.25501e+04 1.67302e+05 1.88152e+05 -2.59424e+06 Coul. recip. Potential Pressure (bar) 6.96345e+03 -2.15528e+06 -2.26117e+04 Step Time 1333 1333.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.41923e+03 1.37900e+03 1.57263e+04 4.13162e+04 7.13516e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49676e+03 1.24614e+04 1.67302e+05 1.88170e+05 -2.59428e+06 Coul. recip. Potential Pressure (bar) 6.96248e+03 -2.15533e+06 -2.26121e+04 Step Time 1334 1334.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.36252e+03 1.37356e+03 1.57241e+04 4.13165e+04 7.13930e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49705e+03 1.25647e+04 1.67302e+05 1.88198e+05 -2.59438e+06 Coul. recip. Potential Pressure (bar) 6.96057e+03 -2.15536e+06 -2.26130e+04 Step Time 1335 1335.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.44702e+03 1.38299e+03 1.57229e+04 4.13158e+04 7.13406e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49721e+03 1.24444e+04 1.67303e+05 1.88219e+05 -2.59443e+06 Coul. recip. Potential Pressure (bar) 6.95959e+03 -2.15542e+06 -2.26135e+04 Step Time 1336 1336.00000 Step Time 1337 1337.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.36420e+03 1.37448e+03 1.57219e+04 4.13160e+04 7.13680e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49735e+03 1.25069e+04 1.67303e+05 1.88230e+05 -2.59447e+06 Coul. recip. Potential Pressure (bar) 6.95872e+03 -2.15548e+06 -2.26138e+04 Step Time 1338 1338.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.46549e+03 1.38331e+03 1.57190e+04 4.13156e+04 7.13297e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49773e+03 1.24381e+04 1.67303e+05 1.88274e+05 -2.59459e+06 Coul. recip. Potential Pressure (bar) 6.95613e+03 -2.15552e+06 -2.26150e+04 Step Time 1339 1339.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.35283e+03 1.37342e+03 1.57178e+04 4.13159e+04 7.13693e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49788e+03 1.25247e+04 1.67303e+05 1.88286e+05 -2.59464e+06 Coul. recip. Potential Pressure (bar) 6.95523e+03 -2.15559e+06 -2.26154e+04 Step Time 1340 1340.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.50602e+03 1.38860e+03 1.57155e+04 4.13153e+04 7.13186e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49819e+03 1.24231e+04 1.67304e+05 1.88323e+05 -2.59474e+06 Coul. recip. Potential Pressure (bar) 6.95327e+03 -2.15560e+06 -2.26163e+04 Step Time 1341 1341.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.34942e+03 1.37586e+03 1.57143e+04 4.13158e+04 7.13750e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49836e+03 1.25490e+04 1.67304e+05 1.88335e+05 -2.59478e+06 Coul. recip. Potential Pressure (bar) 6.95218e+03 -2.15567e+06 -2.26168e+04 Step Time 1342 1342.00000 Step Time 1343 1343.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.39584e+03 1.37880e+03 1.57133e+04 4.13153e+04 7.13365e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49849e+03 1.24624e+04 1.67304e+05 1.88352e+05 -2.59483e+06 Coul. recip. Potential Pressure (bar) 6.95137e+03 -2.15574e+06 -2.26171e+04 Step Time 1344 1344.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.34883e+03 1.37460e+03 1.57104e+04 4.13157e+04 7.13786e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49887e+03 1.25781e+04 1.67304e+05 1.88387e+05 -2.59494e+06 Coul. recip. Potential Pressure (bar) 6.94897e+03 -2.15575e+06 -2.26182e+04 Step Time 1345 1345.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.42457e+03 1.38266e+03 1.57093e+04 4.13150e+04 7.13235e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49902e+03 1.24441e+04 1.67304e+05 1.88407e+05 -2.59499e+06 Coul. recip. Potential Pressure (bar) 6.94803e+03 -2.15584e+06 -2.26187e+04 Step Time 1346 1346.00000 Step Time 1347 1347.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.34281e+03 1.37443e+03 1.57082e+04 4.13152e+04 7.13546e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49918e+03 1.25133e+04 1.67304e+05 1.88419e+05 -2.59503e+06 Coul. recip. Potential Pressure (bar) 6.94710e+03 -2.15589e+06 -2.26191e+04 Step Time 1348 1348.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.44596e+03 1.38373e+03 1.57059e+04 4.13148e+04 7.13149e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49949e+03 1.24360e+04 1.67305e+05 1.88454e+05 -2.59513e+06 Coul. recip. Potential Pressure (bar) 6.94514e+03 -2.15592e+06 -2.26199e+04 Step Time 1349 1349.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.33490e+03 1.37411e+03 1.57047e+04 4.13151e+04 7.13587e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49967e+03 1.25324e+04 1.67305e+05 1.88467e+05 -2.59517e+06 Coul. recip. Potential Pressure (bar) 6.94414e+03 -2.15598e+06 -2.26204e+04 Step Time 1350 1350.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.48926e+03 1.38943e+03 1.57027e+04 4.13146e+04 7.13049e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.49994e+03 1.24203e+04 1.67305e+05 1.88499e+05 -2.59526e+06 Coul. recip. Potential Pressure (bar) 6.94245e+03 -2.15598e+06 -2.26212e+04 Step Time 1351 1351.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.33677e+03 1.37723e+03 1.57013e+04 4.13151e+04 7.13675e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50013e+03 1.25600e+04 1.67305e+05 1.88512e+05 -2.59531e+06 Coul. recip. Potential Pressure (bar) 6.94130e+03 -2.15605e+06 -2.26217e+04 Step Time 1352 1352.00000 Step Time 1353 1353.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.37360e+03 1.37918e+03 1.57004e+04 4.13146e+04 7.13266e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50026e+03 1.24630e+04 1.67305e+05 1.88527e+05 -2.59535e+06 Coul. recip. Potential Pressure (bar) 6.94052e+03 -2.15613e+06 -2.26220e+04 Step Time 1354 1354.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.33831e+03 1.37457e+03 1.56966e+04 4.13153e+04 7.13749e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50078e+03 1.25979e+04 1.67306e+05 1.88573e+05 -2.59549e+06 Coul. recip. Potential Pressure (bar) 6.93747e+03 -2.15614e+06 -2.26234e+04 Step Time 1355 1355.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.40262e+03 1.38271e+03 1.56955e+04 4.13143e+04 7.13131e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50093e+03 1.24431e+04 1.67306e+05 1.88593e+05 -2.59554e+06 Coul. recip. Potential Pressure (bar) 6.93663e+03 -2.15625e+06 -2.26238e+04 Step Time 1356 1356.00000 Step Time 1357 1357.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.32225e+03 1.37428e+03 1.56941e+04 4.13147e+04 7.13482e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50111e+03 1.25209e+04 1.67306e+05 1.88607e+05 -2.59559e+06 Coul. recip. Potential Pressure (bar) 6.93549e+03 -2.15630e+06 -2.26243e+04 Step Time 1358 1358.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.42564e+03 1.38431e+03 1.56921e+04 4.13143e+04 7.13069e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50138e+03 1.24337e+04 1.67306e+05 1.88636e+05 -2.59566e+06 Coul. recip. Potential Pressure (bar) 6.93400e+03 -2.15633e+06 -2.26250e+04 Step Time 1359 1359.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.31790e+03 1.37474e+03 1.56906e+04 4.13147e+04 7.13552e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50158e+03 1.25417e+04 1.67306e+05 1.88651e+05 -2.59572e+06 Coul. recip. Potential Pressure (bar) 6.93287e+03 -2.15638e+06 -2.26255e+04 Step Time 1360 1360.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.47198e+03 1.39060e+03 1.56885e+04 4.13141e+04 7.12972e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50183e+03 1.24168e+04 1.67307e+05 1.88679e+05 -2.59579e+06 Coul. recip. Potential Pressure (bar) 6.93138e+03 -2.15638e+06 -2.26261e+04 Step Time 1361 1361.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.32606e+03 1.37884e+03 1.56868e+04 4.13148e+04 7.13662e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50204e+03 1.25728e+04 1.67307e+05 1.88693e+05 -2.59584e+06 Coul. recip. Potential Pressure (bar) 6.93019e+03 -2.15642e+06 -2.26267e+04 Step Time 1362 1362.00000 Step Time 1363 1363.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.35020e+03 1.37970e+03 1.56858e+04 4.13142e+04 7.13223e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50216e+03 1.24633e+04 1.67307e+05 1.88708e+05 -2.59588e+06 Coul. recip. Potential Pressure (bar) 6.92947e+03 -2.15653e+06 -2.26270e+04 Step Time 1364 1364.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.32852e+03 1.37321e+03 1.56788e+04 4.13153e+04 7.13773e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50292e+03 1.26262e+04 1.67307e+05 1.88773e+05 -2.59609e+06 Coul. recip. Potential Pressure (bar) 6.92523e+03 -2.15655e+06 -2.26289e+04 Step Time 1365 1365.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.37848e+03 1.38237e+03 1.56774e+04 4.13141e+04 7.13099e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50306e+03 1.24419e+04 1.67308e+05 1.88792e+05 -2.59613e+06 Coul. recip. Potential Pressure (bar) 6.92443e+03 -2.15670e+06 -2.26293e+04 Step Time 1366 1366.00000 Step Time 1367 1367.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.30019e+03 1.37387e+03 1.56750e+04 4.13146e+04 7.13505e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50328e+03 1.25297e+04 1.67308e+05 1.88808e+05 -2.59618e+06 Coul. recip. Potential Pressure (bar) 6.92319e+03 -2.15674e+06 -2.26298e+04 Step Time 1368 1368.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.40237e+03 1.38473e+03 1.56720e+04 4.13142e+04 7.13061e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50352e+03 1.24306e+04 1.67308e+05 1.88834e+05 -2.59625e+06 Coul. recip. Potential Pressure (bar) 6.92187e+03 -2.15678e+06 -2.26304e+04 Step Time 1369 1369.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.29955e+03 1.37535e+03 1.56689e+04 4.13148e+04 7.13611e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50375e+03 1.25518e+04 1.67308e+05 1.88850e+05 -2.59631e+06 Coul. recip. Potential Pressure (bar) 6.92061e+03 -2.15681e+06 -2.26310e+04 Step Time 1370 1370.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.45135e+03 1.39192e+03 1.56651e+04 4.13142e+04 7.13002e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50398e+03 1.24117e+04 1.67308e+05 1.88876e+05 -2.59637e+06 Coul. recip. Potential Pressure (bar) 6.91931e+03 -2.15683e+06 -2.26316e+04 Step Time 1371 1371.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.31469e+03 1.38077e+03 1.56609e+04 4.13151e+04 7.13779e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50421e+03 1.25863e+04 1.67308e+05 1.88891e+05 -2.59643e+06 Coul. recip. Potential Pressure (bar) 6.91801e+03 -2.15685e+06 -2.26321e+04 Step Time 1372 1372.00000 Step Time 1373 1373.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.32243e+03 1.38035e+03 1.56585e+04 4.13144e+04 7.13309e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50432e+03 1.24620e+04 1.67308e+05 1.88905e+05 -2.59646e+06 Coul. recip. Potential Pressure (bar) 6.91739e+03 -2.15699e+06 -2.26324e+04 Step Time 1374 1374.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.30973e+03 1.36809e+03 1.56263e+04 4.13159e+04 7.14086e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50550e+03 1.26658e+04 1.67309e+05 1.89006e+05 -2.59677e+06 Coul. recip. Potential Pressure (bar) 6.91087e+03 -2.15705e+06 -2.26353e+04 Step Time 1375 1375.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.33971e+03 1.37977e+03 1.56216e+04 4.13145e+04 7.13390e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50562e+03 1.24409e+04 1.67309e+05 1.89024e+05 -2.59681e+06 Coul. recip. Potential Pressure (bar) 6.91018e+03 -2.15726e+06 -2.26356e+04 Step Time 1376 1376.00000 Step Time 1377 1377.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.27022e+03 1.37250e+03 1.56094e+04 4.13149e+04 7.13934e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50590e+03 1.25377e+04 1.67309e+05 1.89045e+05 -2.59688e+06 Coul. recip. Potential Pressure (bar) 6.90868e+03 -2.15730e+06 -2.26363e+04 Step Time 1378 1378.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.36738e+03 1.38437e+03 1.55990e+04 4.13143e+04 7.13531e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50612e+03 1.24225e+04 1.67310e+05 1.89068e+05 -2.59694e+06 Coul. recip. Potential Pressure (bar) 6.90759e+03 -2.15736e+06 -2.26368e+04 Step Time 1379 1379.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.27602e+03 1.37581e+03 1.55850e+04 4.13149e+04 7.14197e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50640e+03 1.25603e+04 1.67310e+05 1.89087e+05 -2.59700e+06 Coul. recip. Potential Pressure (bar) 6.90608e+03 -2.15738e+06 -2.26374e+04 Step Time 1380 1380.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.42052e+03 1.39311e+03 1.55734e+04 4.13140e+04 7.13578e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50662e+03 1.23993e+04 1.67310e+05 1.89113e+05 -2.59706e+06 Coul. recip. Potential Pressure (bar) 6.90502e+03 -2.15743e+06 -2.26380e+04 Step Time 1381 1381.00000 Step Time 1382 1382.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.27397e+03 1.37730e+03 1.55663e+04 4.13142e+04 7.13991e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50676e+03 1.24764e+04 1.67310e+05 1.89121e+05 -2.59709e+06 Coul. recip. Potential Pressure (bar) 6.90428e+03 -2.15754e+06 -2.26383e+04 Step Time 1383 1383.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.44811e+03 1.38852e+03 1.55217e+04 4.13140e+04 7.13793e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50768e+03 1.23972e+04 1.67311e+05 1.89200e+05 -2.59732e+06 Coul. recip. Potential Pressure (bar) 6.89981e+03 -2.15763e+06 -2.26403e+04 Step Time 1384 1384.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.25777e+03 1.37227e+03 1.55148e+04 4.13142e+04 7.14316e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50784e+03 1.25020e+04 1.67311e+05 1.89210e+05 -2.59735e+06 Coul. recip. Potential Pressure (bar) 6.89898e+03 -2.15776e+06 -2.26407e+04 Step Time 1385 1385.00000 Step Time 1386 1386.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.33592e+03 1.37858e+03 1.55047e+04 4.13136e+04 7.13970e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50810e+03 1.24240e+04 1.67311e+05 1.89234e+05 -2.59741e+06 Coul. recip. Potential Pressure (bar) 6.89775e+03 -2.15781e+06 -2.26412e+04 Step Time 1387 1387.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.25635e+03 1.37344e+03 1.54954e+04 4.13139e+04 7.14347e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50837e+03 1.25181e+04 1.67311e+05 1.89253e+05 -2.59747e+06 Coul. recip. Potential Pressure (bar) 6.89652e+03 -2.15785e+06 -2.26418e+04 Step Time 1388 1388.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.37238e+03 1.38432e+03 1.54872e+04 4.13134e+04 7.13790e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50863e+03 1.24057e+04 1.67311e+05 1.89278e+05 -2.59754e+06 Coul. recip. Potential Pressure (bar) 6.89527e+03 -2.15788e+06 -2.26424e+04 Step Time 1389 1389.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.26355e+03 1.37691e+03 1.54794e+04 4.13139e+04 7.14344e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50889e+03 1.25443e+04 1.67310e+05 1.89295e+05 -2.59759e+06 Coul. recip. Potential Pressure (bar) 6.89409e+03 -2.15791e+06 -2.26429e+04 Step Time 1390 1390.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.43715e+03 1.39463e+03 1.54726e+04 4.13131e+04 7.13559e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50914e+03 1.23830e+04 1.67311e+05 1.89322e+05 -2.59766e+06 Coul. recip. Potential Pressure (bar) 6.89282e+03 -2.15793e+06 -2.26435e+04 Step Time 1391 1391.00000 Step Time 1392 1392.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.26747e+03 1.37774e+03 1.54694e+04 4.13134e+04 7.13940e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.50928e+03 1.24611e+04 1.67310e+05 1.89329e+05 -2.59769e+06 Coul. recip. Potential Pressure (bar) 6.89219e+03 -2.15806e+06 -2.26438e+04 Step Time 1393 1393.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.46870e+03 1.38517e+03 1.54367e+04 4.13134e+04 7.13229e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51080e+03 1.23908e+04 1.67311e+05 1.89455e+05 -2.59804e+06 Coul. recip. Potential Pressure (bar) 6.88505e+03 -2.15820e+06 -2.26471e+04 Step Time 1394 1394.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.24445e+03 1.36837e+03 1.54347e+04 4.13134e+04 7.13734e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51095e+03 1.24958e+04 1.67310e+05 1.89464e+05 -2.59808e+06 Coul. recip. Potential Pressure (bar) 6.88432e+03 -2.15836e+06 -2.26474e+04 Step Time 1395 1395.00000 Step Time 1396 1396.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.34170e+03 1.37779e+03 1.54307e+04 4.13127e+04 7.13365e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51125e+03 1.24100e+04 1.67310e+05 1.89492e+05 -2.59815e+06 Coul. recip. Potential Pressure (bar) 6.88287e+03 -2.15839e+06 -2.26481e+04 Step Time 1397 1397.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.24231e+03 1.37264e+03 1.54280e+04 4.13131e+04 7.13780e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51149e+03 1.25091e+04 1.67310e+05 1.89507e+05 -2.59820e+06 Coul. recip. Potential Pressure (bar) 6.88178e+03 -2.15843e+06 -2.26486e+04 Step Time 1398 1398.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.38115e+03 1.38570e+03 1.54248e+04 4.13125e+04 7.13196e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51176e+03 1.23925e+04 1.67310e+05 1.89535e+05 -2.59827e+06 Coul. recip. Potential Pressure (bar) 6.88046e+03 -2.15845e+06 -2.26492e+04 Step Time 1399 1399.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.24833e+03 1.37737e+03 1.54221e+04 4.13131e+04 7.13843e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51200e+03 1.25367e+04 1.67310e+05 1.89549e+05 -2.59832e+06 Coul. recip. Potential Pressure (bar) 6.87931e+03 -2.15848e+06 -2.26497e+04 Step Time 1400 1400.00000 Step Time 1401 1401.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.27460e+03 1.37784e+03 1.54206e+04 4.13125e+04 7.13417e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51214e+03 1.24361e+04 1.67310e+05 1.89563e+05 -2.59836e+06 Coul. recip. Potential Pressure (bar) 6.87863e+03 -2.15858e+06 -2.26500e+04 Step Time 1402 1402.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.25040e+03 1.37207e+03 1.54112e+04 4.13132e+04 7.13884e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51305e+03 1.25845e+04 1.67310e+05 1.89632e+05 -2.59857e+06 Coul. recip. Potential Pressure (bar) 6.87428e+03 -2.15862e+06 -2.26520e+04 Step Time 1403 1403.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.30051e+03 1.38051e+03 1.54097e+04 4.13122e+04 7.13254e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51320e+03 1.24157e+04 1.67310e+05 1.89650e+05 -2.59861e+06 Coul. recip. Potential Pressure (bar) 6.87356e+03 -2.15875e+06 -2.26523e+04 Step Time 1404 1404.00000 Step Time 1405 1405.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.23019e+03 1.37304e+03 1.54074e+04 4.13125e+04 7.13622e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51346e+03 1.24972e+04 1.67310e+05 1.89667e+05 -2.59866e+06 Coul. recip. Potential Pressure (bar) 6.87236e+03 -2.15879e+06 -2.26529e+04 Step Time 1406 1406.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.32303e+03 1.38275e+03 1.54050e+04 4.13120e+04 7.13202e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51370e+03 1.24047e+04 1.67310e+05 1.89692e+05 -2.59873e+06 Coul. recip. Potential Pressure (bar) 6.87117e+03 -2.15883e+06 -2.26534e+04 Step Time 1407 1407.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.22990e+03 1.37438e+03 1.54027e+04 4.13125e+04 7.13698e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51395e+03 1.25179e+04 1.67310e+05 1.89708e+05 -2.59878e+06 Coul. recip. Potential Pressure (bar) 6.86994e+03 -2.15886e+06 -2.26540e+04 Step Time 1408 1408.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.36744e+03 1.38911e+03 1.54005e+04 4.13118e+04 7.13116e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51420e+03 1.23871e+04 1.67310e+05 1.89733e+05 -2.59885e+06 Coul. recip. Potential Pressure (bar) 6.86875e+03 -2.15888e+06 -2.26546e+04 Step Time 1409 1409.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.24303e+03 1.37901e+03 1.53982e+04 4.13126e+04 7.13816e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51445e+03 1.25502e+04 1.67310e+05 1.89749e+05 -2.59890e+06 Coul. recip. Potential Pressure (bar) 6.86752e+03 -2.15889e+06 -2.26551e+04 Step Time 1410 1410.00000 Step Time 1411 1411.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.25476e+03 1.37902e+03 1.53971e+04 4.13119e+04 7.13370e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51458e+03 1.24356e+04 1.67310e+05 1.89762e+05 -2.59893e+06 Coul. recip. Potential Pressure (bar) 6.86690e+03 -2.15902e+06 -2.26554e+04 Step Time 1412 1412.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.23911e+03 1.36619e+03 1.53852e+04 4.13130e+04 7.13946e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51598e+03 1.26255e+04 1.67311e+05 1.89871e+05 -2.59926e+06 Coul. recip. Potential Pressure (bar) 6.86021e+03 -2.15909e+06 -2.26585e+04 Step Time 1413 1413.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.27420e+03 1.37768e+03 1.53840e+04 4.13116e+04 7.13275e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51611e+03 1.24192e+04 1.67311e+05 1.89889e+05 -2.59930e+06 Coul. recip. Potential Pressure (bar) 6.85955e+03 -2.15928e+06 -2.26588e+04 Step Time 1414 1414.00000 Step Time 1415 1415.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.21197e+03 1.37152e+03 1.53815e+04 4.13120e+04 7.13682e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51641e+03 1.25097e+04 1.67311e+05 1.89910e+05 -2.59937e+06 Coul. recip. Potential Pressure (bar) 6.85810e+03 -2.15931e+06 -2.26595e+04 Step Time 1416 1416.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.30067e+03 1.38228e+03 1.53798e+04 4.13114e+04 7.13233e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51661e+03 1.24033e+04 1.67311e+05 1.89932e+05 -2.59942e+06 Coul. recip. Potential Pressure (bar) 6.85711e+03 -2.15935e+06 -2.26599e+04 Step Time 1417 1417.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.21673e+03 1.37455e+03 1.53775e+04 4.13121e+04 7.13767e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51689e+03 1.25328e+04 1.67311e+05 1.89951e+05 -2.59949e+06 Coul. recip. Potential Pressure (bar) 6.85568e+03 -2.15936e+06 -2.26606e+04 Step Time 1418 1418.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.34806e+03 1.39014e+03 1.53758e+04 4.13113e+04 7.13137e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51710e+03 1.23834e+04 1.67312e+05 1.89975e+05 -2.59954e+06 Coul. recip. Potential Pressure (bar) 6.85461e+03 -2.15940e+06 -2.26610e+04 Step Time 1419 1419.00000 Step Time 1420 1420.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.21775e+03 1.37620e+03 1.53747e+04 4.13115e+04 7.13504e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51723e+03 1.24572e+04 1.67312e+05 1.89982e+05 -2.59957e+06 Coul. recip. Potential Pressure (bar) 6.85396e+03 -2.15949e+06 -2.26613e+04 Step Time 1421 1421.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.37255e+03 1.38705e+03 1.53682e+04 4.13115e+04 7.13108e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51803e+03 1.23836e+04 1.67313e+05 1.90052e+05 -2.59977e+06 Coul. recip. Potential Pressure (bar) 6.85003e+03 -2.15954e+06 -2.26632e+04 Step Time 1422 1422.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.20137e+03 1.37239e+03 1.53670e+04 4.13117e+04 7.13605e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51818e+03 1.24838e+04 1.67312e+05 1.90061e+05 -2.59981e+06 Coul. recip. Potential Pressure (bar) 6.84923e+03 -2.15965e+06 -2.26635e+04 Step Time 1423 1423.00000 Step Time 1424 1424.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.27075e+03 1.37796e+03 1.53650e+04 4.13113e+04 7.13323e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51841e+03 1.24121e+04 1.67312e+05 1.90083e+05 -2.59987e+06 Coul. recip. Potential Pressure (bar) 6.84812e+03 -2.15969e+06 -2.26640e+04 Step Time 1425 1425.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.19738e+03 1.37300e+03 1.53630e+04 4.13116e+04 7.13713e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51865e+03 1.25007e+04 1.67312e+05 1.90101e+05 -2.59992e+06 Coul. recip. Potential Pressure (bar) 6.84693e+03 -2.15972e+06 -2.26646e+04 Step Time 1426 1426.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.30151e+03 1.38278e+03 1.53612e+04 4.13111e+04 7.13254e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51887e+03 1.23962e+04 1.67313e+05 1.90125e+05 -2.59999e+06 Coul. recip. Potential Pressure (bar) 6.84582e+03 -2.15976e+06 -2.26651e+04 Step Time 1427 1427.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.20105e+03 1.37579e+03 1.53592e+04 4.13117e+04 7.13826e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51911e+03 1.25261e+04 1.67313e+05 1.90141e+05 -2.60004e+06 Coul. recip. Potential Pressure (bar) 6.84460e+03 -2.15978e+06 -2.26657e+04 Step Time 1428 1428.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.35731e+03 1.39171e+03 1.53573e+04 4.13110e+04 7.13156e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51933e+03 1.23757e+04 1.67313e+05 1.90166e+05 -2.60010e+06 Coul. recip. Potential Pressure (bar) 6.84343e+03 -2.15979e+06 -2.26662e+04 Step Time 1429 1429.00000 Step Time 1430 1430.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.20641e+03 1.37676e+03 1.53564e+04 4.13112e+04 7.13545e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.51946e+03 1.24501e+04 1.67313e+05 1.90174e+05 -2.60013e+06 Coul. recip. Potential Pressure (bar) 6.84281e+03 -2.15991e+06 -2.26665e+04 Step Time 1431 1431.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.38375e+03 1.38492e+03 1.53463e+04 4.13113e+04 7.13157e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52066e+03 1.23815e+04 1.67315e+05 1.90281e+05 -2.60044e+06 Coul. recip. Potential Pressure (bar) 6.83668e+03 -2.16001e+06 -2.26694e+04 Step Time 1432 1432.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.18340e+03 1.36958e+03 1.53452e+04 4.13114e+04 7.13667e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52079e+03 1.24820e+04 1.67314e+05 1.90290e+05 -2.60047e+06 Coul. recip. Potential Pressure (bar) 6.83594e+03 -2.16015e+06 -2.26697e+04 Step Time 1433 1433.00000 Step Time 1434 1434.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.26965e+03 1.37748e+03 1.53430e+04 4.13109e+04 7.13373e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52105e+03 1.24038e+04 1.67314e+05 1.90316e+05 -2.60054e+06 Coul. recip. Potential Pressure (bar) 6.83464e+03 -2.16018e+06 -2.26703e+04 Step Time 1435 1435.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.17984e+03 1.37244e+03 1.53413e+04 4.13112e+04 7.13800e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52125e+03 1.24961e+04 1.67314e+05 1.90331e+05 -2.60059e+06 Coul. recip. Potential Pressure (bar) 6.83360e+03 -2.16022e+06 -2.26708e+04 Step Time 1436 1436.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.30491e+03 1.38410e+03 1.53393e+04 4.13107e+04 7.13297e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52148e+03 1.23874e+04 1.67315e+05 1.90357e+05 -2.60066e+06 Coul. recip. Potential Pressure (bar) 6.83233e+03 -2.16024e+06 -2.26714e+04 Step Time 1437 1437.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.18351e+03 1.37623e+03 1.53375e+04 4.13113e+04 7.13916e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52169e+03 1.25220e+04 1.67315e+05 1.90371e+05 -2.60071e+06 Coul. recip. Potential Pressure (bar) 6.83127e+03 -2.16027e+06 -2.26719e+04 Step Time 1438 1438.00000 Step Time 1439 1439.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.21025e+03 1.37701e+03 1.53365e+04 4.13108e+04 7.13537e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52180e+03 1.24290e+04 1.67315e+05 1.90384e+05 -2.60074e+06 Coul. recip. Potential Pressure (bar) 6.83059e+03 -2.16036e+06 -2.26722e+04 Step Time 1440 1440.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.18292e+03 1.37097e+03 1.53294e+04 4.13115e+04 7.14041e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52264e+03 1.25660e+04 1.67316e+05 1.90456e+05 -2.60096e+06 Coul. recip. Potential Pressure (bar) 6.82624e+03 -2.16041e+06 -2.26742e+04 Step Time 1441 1441.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.23255e+03 1.37906e+03 1.53283e+04 4.13106e+04 7.13467e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52275e+03 1.24105e+04 1.67316e+05 1.90473e+05 -2.60100e+06 Coul. recip. Potential Pressure (bar) 6.82552e+03 -2.16053e+06 -2.26745e+04 Step Time 1442 1442.00000 Step Time 1443 1443.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.16813e+03 1.37232e+03 1.53264e+04 4.13109e+04 7.13826e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52296e+03 1.24863e+04 1.67316e+05 1.90490e+05 -2.60106e+06 Coul. recip. Potential Pressure (bar) 6.82437e+03 -2.16057e+06 -2.26751e+04 Step Time 1444 1444.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.25251e+03 1.38122e+03 1.53245e+04 4.13105e+04 7.13453e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52317e+03 1.23998e+04 1.67316e+05 1.90513e+05 -2.60111e+06 Coul. recip. Potential Pressure (bar) 6.82320e+03 -2.16060e+06 -2.26756e+04 Step Time 1445 1445.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.16673e+03 1.37352e+03 1.53226e+04 4.13110e+04 7.13922e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52337e+03 1.25054e+04 1.67316e+05 1.90529e+05 -2.60117e+06 Coul. recip. Potential Pressure (bar) 6.82205e+03 -2.16063e+06 -2.26761e+04 Step Time 1446 1446.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.29162e+03 1.38684e+03 1.53208e+04 4.13104e+04 7.13392e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52358e+03 1.23831e+04 1.67317e+05 1.90554e+05 -2.60123e+06 Coul. recip. Potential Pressure (bar) 6.82096e+03 -2.16065e+06 -2.26767e+04 Step Time 1447 1447.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.17644e+03 1.37746e+03 1.53189e+04 4.13112e+04 7.14060e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52378e+03 1.25350e+04 1.67317e+05 1.90569e+05 -2.60128e+06 Coul. recip. Potential Pressure (bar) 6.81979e+03 -2.16067e+06 -2.26772e+04 Step Time 1448 1448.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.36341e+03 1.39828e+03 1.53171e+04 4.13103e+04 7.13294e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52398e+03 1.23608e+04 1.67317e+05 1.90595e+05 -2.60134e+06 Coul. recip. Potential Pressure (bar) 6.81864e+03 -2.16067e+06 -2.26777e+04 Step Time 1449 1449.00000 Step Time 1450 1450.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.17469e+03 1.37855e+03 1.53161e+04 4.13106e+04 7.13740e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52408e+03 1.24438e+04 1.67317e+05 1.90601e+05 -2.60137e+06 Coul. recip. Potential Pressure (bar) 6.81806e+03 -2.16082e+06 -2.26780e+04 Step Time 1451 1451.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.39266e+03 1.38600e+03 1.53054e+04 4.13111e+04 7.13385e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52526e+03 1.23751e+04 1.67319e+05 1.90716e+05 -2.60170e+06 Coul. recip. Potential Pressure (bar) 6.81153e+03 -2.16090e+06 -2.26811e+04 Step Time 1452 1452.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.14870e+03 1.36755e+03 1.53043e+04 4.13110e+04 7.13946e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52536e+03 1.24859e+04 1.67319e+05 1.90724e+05 -2.60173e+06 Coul. recip. Potential Pressure (bar) 6.81080e+03 -2.16107e+06 -2.26814e+04 Step Time 1453 1453.00000 Step Time 1454 1454.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.25407e+03 1.37781e+03 1.53021e+04 4.13103e+04 7.13623e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52558e+03 1.23936e+04 1.67319e+05 1.90751e+05 -2.60180e+06 Coul. recip. Potential Pressure (bar) 6.80956e+03 -2.16110e+06 -2.26820e+04 Step Time 1455 1455.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.14828e+03 1.37265e+03 1.53004e+04 4.13107e+04 7.14121e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52575e+03 1.24999e+04 1.67319e+05 1.90765e+05 -2.60185e+06 Coul. recip. Potential Pressure (bar) 6.80852e+03 -2.16114e+06 -2.26825e+04 Step Time 1456 1456.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.29834e+03 1.38687e+03 1.52983e+04 4.13102e+04 7.13547e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52596e+03 1.23753e+04 1.67319e+05 1.90791e+05 -2.60192e+06 Coul. recip. Potential Pressure (bar) 6.80727e+03 -2.16114e+06 -2.26830e+04 Step Time 1457 1457.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.15799e+03 1.37829e+03 1.52966e+04 4.13109e+04 7.14279e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52614e+03 1.25301e+04 1.67319e+05 1.90805e+05 -2.60196e+06 Coul. recip. Potential Pressure (bar) 6.80620e+03 -2.16117e+06 -2.26835e+04 Step Time 1458 1458.00000 Step Time 1459 1459.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.18129e+03 1.37829e+03 1.52955e+04 4.13103e+04 7.13843e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52624e+03 1.24212e+04 1.67319e+05 1.90818e+05 -2.60200e+06 Coul. recip. Potential Pressure (bar) 6.80558e+03 -2.16128e+06 -2.26838e+04 Step Time 1460 1460.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.16313e+03 1.37201e+03 1.52886e+04 4.13112e+04 7.14502e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52695e+03 1.25860e+04 1.67320e+05 1.90885e+05 -2.60220e+06 Coul. recip. Potential Pressure (bar) 6.80152e+03 -2.16129e+06 -2.26857e+04 Step Time 1461 1461.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.21093e+03 1.38127e+03 1.52875e+04 4.13101e+04 7.13835e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52705e+03 1.23999e+04 1.67320e+05 1.90903e+05 -2.60224e+06 Coul. recip. Potential Pressure (bar) 6.80079e+03 -2.16144e+06 -2.26861e+04 Step Time 1462 1462.00000 Step Time 1463 1463.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.13644e+03 1.37315e+03 1.52856e+04 4.13106e+04 7.14257e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52723e+03 1.24881e+04 1.67321e+05 1.90919e+05 -2.60230e+06 Coul. recip. Potential Pressure (bar) 6.79967e+03 -2.16148e+06 -2.26866e+04 Step Time 1464 1464.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.23616e+03 1.38376e+03 1.52837e+04 4.13101e+04 7.13839e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52740e+03 1.23887e+04 1.67321e+05 1.90942e+05 -2.60236e+06 Coul. recip. Potential Pressure (bar) 6.79859e+03 -2.16150e+06 -2.26871e+04 Step Time 1465 1465.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.13832e+03 1.37481e+03 1.52818e+04 4.13107e+04 7.14401e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52759e+03 1.25106e+04 1.67321e+05 1.90958e+05 -2.60241e+06 Coul. recip. Potential Pressure (bar) 6.79747e+03 -2.16153e+06 -2.26876e+04 Step Time 1466 1466.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.28622e+03 1.39092e+03 1.52799e+04 4.13100e+04 7.13813e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52776e+03 1.23703e+04 1.67321e+05 1.90982e+05 -2.60247e+06 Coul. recip. Potential Pressure (bar) 6.79635e+03 -2.16154e+06 -2.26882e+04 Step Time 1467 1467.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.15631e+03 1.38027e+03 1.52780e+04 4.13109e+04 7.14600e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52795e+03 1.25459e+04 1.67321e+05 1.90996e+05 -2.60252e+06 Coul. recip. Potential Pressure (bar) 6.79524e+03 -2.16155e+06 -2.26887e+04 Step Time 1468 1468.00000 Step Time 1469 1469.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.16232e+03 1.37970e+03 1.52771e+04 4.13102e+04 7.14140e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52804e+03 1.24215e+04 1.67321e+05 1.91009e+05 -2.60255e+06 Coul. recip. Potential Pressure (bar) 6.79464e+03 -2.16169e+06 -2.26889e+04 Step Time 1470 1470.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.15387e+03 1.36505e+03 1.52660e+04 4.13116e+04 7.14918e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52903e+03 1.26332e+04 1.67323e+05 1.91115e+05 -2.60287e+06 Coul. recip. Potential Pressure (bar) 6.78834e+03 -2.16173e+06 -2.26919e+04 Step Time 1471 1471.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.18527e+03 1.37792e+03 1.52650e+04 4.13101e+04 7.14227e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52912e+03 1.24049e+04 1.67323e+05 1.91132e+05 -2.60290e+06 Coul. recip. Potential Pressure (bar) 6.78770e+03 -2.16193e+06 -2.26922e+04 Step Time 1472 1472.00000 Step Time 1473 1473.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.12064e+03 1.37143e+03 1.52626e+04 4.13105e+04 7.14717e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52933e+03 1.25020e+04 1.67323e+05 1.91153e+05 -2.60297e+06 Coul. recip. Potential Pressure (bar) 6.78631e+03 -2.16196e+06 -2.26929e+04 Step Time 1474 1474.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.21505e+03 1.38318e+03 1.52610e+04 4.13100e+04 7.14272e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52948e+03 1.23880e+04 1.67324e+05 1.91174e+05 -2.60302e+06 Coul. recip. Potential Pressure (bar) 6.78544e+03 -2.16200e+06 -2.26933e+04 Step Time 1475 1475.00000 Step Time 1476 1476.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.12919e+03 1.37385e+03 1.52599e+04 4.13102e+04 7.14572e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.52958e+03 1.24471e+04 1.67324e+05 1.91182e+05 -2.60305e+06 Coul. recip. Potential Pressure (bar) 6.78476e+03 -2.16206e+06 -2.26936e+04 Step Time 1477 1477.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.23009e+03 1.38235e+03 1.52546e+04 4.13101e+04 7.14389e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53003e+03 1.23848e+04 1.67324e+05 1.91236e+05 -2.60321e+06 Coul. recip. Potential Pressure (bar) 6.78181e+03 -2.16212e+06 -2.26950e+04 Step Time 1478 1478.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.11640e+03 1.37209e+03 1.52533e+04 4.13104e+04 7.14792e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53014e+03 1.24650e+04 1.67324e+05 1.91246e+05 -2.60324e+06 Coul. recip. Potential Pressure (bar) 6.78107e+03 -2.16219e+06 -2.26953e+04 Step Time 1479 1479.00000 Step Time 1480 1480.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.16439e+03 1.37607e+03 1.52516e+04 4.13101e+04 7.14602e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53028e+03 1.24108e+04 1.67325e+05 1.91265e+05 -2.60329e+06 Coul. recip. Potential Pressure (bar) 6.78013e+03 -2.16222e+06 -2.26958e+04 Step Time 1481 1481.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.11075e+03 1.37178e+03 1.52494e+04 4.13104e+04 7.14941e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53046e+03 1.24780e+04 1.67325e+05 1.91285e+05 -2.60335e+06 Coul. recip. Potential Pressure (bar) 6.77888e+03 -2.16226e+06 -2.26964e+04 Step Time 1482 1482.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.18314e+03 1.37867e+03 1.52476e+04 4.13100e+04 7.14643e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53061e+03 1.23985e+04 1.67325e+05 1.91305e+05 -2.60341e+06 Coul. recip. Potential Pressure (bar) 6.77792e+03 -2.16230e+06 -2.26969e+04 Step Time 1483 1483.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.10870e+03 1.37293e+03 1.52455e+04 4.13105e+04 7.15117e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53079e+03 1.24965e+04 1.67325e+05 1.91323e+05 -2.60346e+06 Coul. recip. Potential Pressure (bar) 6.77673e+03 -2.16232e+06 -2.26974e+04 Step Time 1484 1484.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.21699e+03 1.38384e+03 1.52436e+04 4.13100e+04 7.14659e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53093e+03 1.23819e+04 1.67326e+05 1.91345e+05 -2.60352e+06 Coul. recip. Potential Pressure (bar) 6.77569e+03 -2.16235e+06 -2.26979e+04 Step Time 1485 1485.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.11648e+03 1.37638e+03 1.52415e+04 4.13107e+04 7.15331e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53110e+03 1.25243e+04 1.67326e+05 1.91361e+05 -2.60357e+06 Coul. recip. Potential Pressure (bar) 6.77454e+03 -2.16236e+06 -2.26984e+04 Step Time 1486 1486.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.27903e+03 1.39383e+03 1.52396e+04 4.13099e+04 7.14657e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53124e+03 1.23602e+04 1.67326e+05 1.91385e+05 -2.60363e+06 Coul. recip. Potential Pressure (bar) 6.77354e+03 -2.16238e+06 -2.26989e+04 Step Time 1487 1487.00000 Step Time 1488 1488.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.11592e+03 1.37721e+03 1.52386e+04 4.13102e+04 7.15101e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53133e+03 1.24400e+04 1.67326e+05 1.91392e+05 -2.60366e+06 Coul. recip. Potential Pressure (bar) 6.77296e+03 -2.16250e+06 -2.26992e+04 Step Time 1489 1489.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.31192e+03 1.38793e+03 1.52298e+04 4.13104e+04 7.14881e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53201e+03 1.23651e+04 1.67328e+05 1.91478e+05 -2.60390e+06 Coul. recip. Potential Pressure (bar) 6.76826e+03 -2.16254e+06 -2.27014e+04 Step Time 1490 1490.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.09619e+03 1.37059e+03 1.52286e+04 4.13105e+04 7.15467e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53210e+03 1.24736e+04 1.67327e+05 1.91486e+05 -2.60393e+06 Coul. recip. Potential Pressure (bar) 6.76757e+03 -2.16269e+06 -2.27017e+04 Step Time 1491 1491.00000 Step Time 1492 1492.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.18516e+03 1.37819e+03 1.52264e+04 4.13100e+04 7.15202e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53226e+03 1.23911e+04 1.67328e+05 1.91510e+05 -2.60400e+06 Coul. recip. Potential Pressure (bar) 6.76643e+03 -2.16272e+06 -2.27023e+04 Step Time 1493 1493.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.09420e+03 1.37295e+03 1.52245e+04 4.13105e+04 7.15704e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53239e+03 1.24907e+04 1.67328e+05 1.91524e+05 -2.60405e+06 Coul. recip. Potential Pressure (bar) 6.76544e+03 -2.16275e+06 -2.27028e+04 Step Time 1494 1494.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.22505e+03 1.38518e+03 1.52224e+04 4.13099e+04 7.15224e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53255e+03 1.23735e+04 1.67328e+05 1.91549e+05 -2.60411e+06 Coul. recip. Potential Pressure (bar) 6.76426e+03 -2.16277e+06 -2.27033e+04 Step Time 1495 1495.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.10202e+03 1.37721e+03 1.52204e+04 4.13106e+04 7.15943e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53269e+03 1.25196e+04 1.67328e+05 1.91562e+05 -2.60416e+06 Coul. recip. Potential Pressure (bar) 6.76323e+03 -2.16279e+06 -2.27038e+04 Step Time 1496 1496.00000 Step Time 1497 1497.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.12334e+03 1.37741e+03 1.52193e+04 4.13101e+04 7.15560e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53277e+03 1.24178e+04 1.67328e+05 1.91575e+05 -2.60419e+06 Coul. recip. Potential Pressure (bar) 6.76269e+03 -2.16289e+06 -2.27041e+04 Step Time 1498 1498.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.10320e+03 1.36929e+03 1.52101e+04 4.13111e+04 7.16366e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53343e+03 1.25766e+04 1.67330e+05 1.91657e+05 -2.60443e+06 Coul. recip. Potential Pressure (bar) 6.75788e+03 -2.16294e+06 -2.27064e+04 Step Time 1499 1499.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.14736e+03 1.37879e+03 1.52089e+04 4.13100e+04 7.15767e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53351e+03 1.23988e+04 1.67330e+05 1.91674e+05 -2.60447e+06 Coul. recip. Potential Pressure (bar) 6.75725e+03 -2.16308e+06 -2.27067e+04 Step Time 1500 1500.00000 Step Time 1501 1501.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.08201e+03 1.37188e+03 1.52067e+04 4.13104e+04 7.16217e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53366e+03 1.24819e+04 1.67330e+05 1.91691e+05 -2.60453e+06 Coul. recip. Potential Pressure (bar) 6.75609e+03 -2.16311e+06 -2.27072e+04 Step Time 1502 1502.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.16937e+03 1.38156e+03 1.52047e+04 4.13100e+04 7.15864e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53379e+03 1.23870e+04 1.67330e+05 1.91712e+05 -2.60458e+06 Coul. recip. Potential Pressure (bar) 6.75518e+03 -2.16315e+06 -2.27077e+04 Step Time 1503 1503.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.08345e+03 1.37370e+03 1.52025e+04 4.13105e+04 7.16432e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53394e+03 1.25026e+04 1.67331e+05 1.91728e+05 -2.60464e+06 Coul. recip. Potential Pressure (bar) 6.75399e+03 -2.16317e+06 -2.27082e+04 Step Time 1504 1504.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.21262e+03 1.38802e+03 1.52006e+04 4.13099e+04 7.15910e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53407e+03 1.23691e+04 1.67331e+05 1.91751e+05 -2.60469e+06 Coul. recip. Potential Pressure (bar) 6.75302e+03 -2.16319e+06 -2.27087e+04 Step Time 1505 1505.00000 Step Time 1506 1506.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.09175e+03 1.37540e+03 1.51994e+04 4.13102e+04 7.16288e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53415e+03 1.24365e+04 1.67331e+05 1.91758e+05 -2.60472e+06 Coul. recip. Potential Pressure (bar) 6.75246e+03 -2.16328e+06 -2.27090e+04 Step Time 1507 1507.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.23297e+03 1.38326e+03 1.51904e+04 4.13102e+04 7.16199e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53476e+03 1.23715e+04 1.67333e+05 1.91844e+05 -2.60496e+06 Coul. recip. Potential Pressure (bar) 6.74783e+03 -2.16337e+06 -2.27112e+04 Step Time 1508 1508.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.07352e+03 1.37052e+03 1.51890e+04 4.13104e+04 7.16691e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53484e+03 1.24620e+04 1.67332e+05 1.91852e+05 -2.60499e+06 Coul. recip. Potential Pressure (bar) 6.74717e+03 -2.16347e+06 -2.27115e+04 Step Time 1509 1509.00000 Step Time 1510 1510.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.14290e+03 1.37651e+03 1.51867e+04 4.13100e+04 7.16496e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53498e+03 1.23954e+04 1.67333e+05 1.91875e+05 -2.60505e+06 Coul. recip. Potential Pressure (bar) 6.74610e+03 -2.16350e+06 -2.27121e+04 Step Time 1511 1511.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.06880e+03 1.37183e+03 1.51847e+04 4.13103e+04 7.16917e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53511e+03 1.24755e+04 1.67333e+05 1.91890e+05 -2.60510e+06 Coul. recip. Potential Pressure (bar) 6.74511e+03 -2.16354e+06 -2.27125e+04 Step Time 1512 1512.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.17094e+03 1.38130e+03 1.51825e+04 4.13099e+04 7.16552e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53525e+03 1.23807e+04 1.67333e+05 1.91914e+05 -2.60516e+06 Coul. recip. Potential Pressure (bar) 6.74398e+03 -2.16356e+06 -2.27131e+04 Step Time 1513 1513.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.06919e+03 1.37428e+03 1.51805e+04 4.13105e+04 7.17145e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53538e+03 1.24978e+04 1.67333e+05 1.91928e+05 -2.60521e+06 Coul. recip. Potential Pressure (bar) 6.74303e+03 -2.16359e+06 -2.27135e+04 Step Time 1514 1514.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.22162e+03 1.38930e+03 1.51783e+04 4.13098e+04 7.16589e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53552e+03 1.23617e+04 1.67334e+05 1.91952e+05 -2.60527e+06 Coul. recip. Potential Pressure (bar) 6.74191e+03 -2.16360e+06 -2.27141e+04 Step Time 1515 1515.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.08562e+03 1.37991e+03 1.51762e+04 4.13106e+04 7.17420e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53565e+03 1.25325e+04 1.67334e+05 1.91965e+05 -2.60532e+06 Coul. recip. Potential Pressure (bar) 6.74095e+03 -2.16361e+06 -2.27145e+04 Step Time 1516 1516.00000 Step Time 1517 1517.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.09722e+03 1.37911e+03 1.51751e+04 4.13100e+04 7.16976e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53572e+03 1.24114e+04 1.67334e+05 1.91978e+05 -2.60535e+06 Coul. recip. Potential Pressure (bar) 6.74047e+03 -2.16374e+06 -2.27148e+04 Step Time 1518 1518.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.09183e+03 1.36826e+03 1.51647e+04 4.13112e+04 7.17909e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53638e+03 1.26137e+04 1.67336e+05 1.92064e+05 -2.60561e+06 Coul. recip. Potential Pressure (bar) 6.73534e+03 -2.16374e+06 -2.27173e+04 Step Time 1519 1519.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.12298e+03 1.37952e+03 1.51635e+04 4.13098e+04 7.17211e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53645e+03 1.23929e+04 1.67336e+05 1.92082e+05 -2.60564e+06 Coul. recip. Potential Pressure (bar) 6.73477e+03 -2.16394e+06 -2.27175e+04 Step Time 1520 1520.00000 Step Time 1521 1521.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.05519e+03 1.37213e+03 1.51610e+04 4.13103e+04 7.17725e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53661e+03 1.24907e+04 1.67336e+05 1.92100e+05 -2.60570e+06 Coul. recip. Potential Pressure (bar) 6.73359e+03 -2.16396e+06 -2.27181e+04 Step Time 1522 1522.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.15289e+03 1.38369e+03 1.51591e+04 4.13098e+04 7.17290e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53672e+03 1.23778e+04 1.67337e+05 1.92121e+05 -2.60576e+06 Coul. recip. Potential Pressure (bar) 6.73265e+03 -2.16400e+06 -2.27186e+04 Step Time 1523 1523.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.06229e+03 1.37513e+03 1.51567e+04 4.13104e+04 7.17928e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53687e+03 1.25150e+04 1.67337e+05 1.92137e+05 -2.60581e+06 Coul. recip. Potential Pressure (bar) 6.73155e+03 -2.16400e+06 -2.27191e+04 Step Time 1524 1524.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.20700e+03 1.39213e+03 1.51547e+04 4.13096e+04 7.17308e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53699e+03 1.23576e+04 1.67337e+05 1.92160e+05 -2.60586e+06 Coul. recip. Potential Pressure (bar) 6.73060e+03 -2.16404e+06 -2.27196e+04 Step Time 1525 1525.00000 Step Time 1526 1526.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.06232e+03 1.37657e+03 1.51536e+04 4.13100e+04 7.17726e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53707e+03 1.24346e+04 1.67337e+05 1.92167e+05 -2.60589e+06 Coul. recip. Potential Pressure (bar) 6.73006e+03 -2.16414e+06 -2.27198e+04 Step Time 1527 1527.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.23472e+03 1.38740e+03 1.51457e+04 4.13100e+04 7.17497e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53755e+03 1.23605e+04 1.67339e+05 1.92238e+05 -2.60609e+06 Coul. recip. Potential Pressure (bar) 6.72628e+03 -2.16417e+06 -2.27217e+04 Step Time 1528 1528.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.04550e+03 1.37140e+03 1.51443e+04 4.13102e+04 7.18043e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53763e+03 1.24646e+04 1.67339e+05 1.92246e+05 -2.60612e+06 Coul. recip. Potential Pressure (bar) 6.72567e+03 -2.16430e+06 -2.27220e+04 Step Time 1529 1529.00000 Step Time 1530 1530.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.12302e+03 1.37779e+03 1.51422e+04 4.13098e+04 7.17775e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53777e+03 1.23882e+04 1.67339e+05 1.92268e+05 -2.60618e+06 Coul. recip. Potential Pressure (bar) 6.72468e+03 -2.16433e+06 -2.27225e+04 Step Time 1531 1531.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.04277e+03 1.37266e+03 1.51401e+04 4.13101e+04 7.18228e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53791e+03 1.24819e+04 1.67339e+05 1.92283e+05 -2.60623e+06 Coul. recip. Potential Pressure (bar) 6.72369e+03 -2.16436e+06 -2.27230e+04 Step Time 1532 1532.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.15823e+03 1.38354e+03 1.51379e+04 4.13096e+04 7.17771e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53805e+03 1.23715e+04 1.67340e+05 1.92306e+05 -2.60629e+06 Coul. recip. Potential Pressure (bar) 6.72265e+03 -2.16438e+06 -2.27235e+04 Step Time 1533 1533.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.04864e+03 1.37605e+03 1.51358e+04 4.13102e+04 7.18413e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53818e+03 1.25089e+04 1.67340e+05 1.92320e+05 -2.60634e+06 Coul. recip. Potential Pressure (bar) 6.72164e+03 -2.16440e+06 -2.27240e+04 Step Time 1534 1534.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.22168e+03 1.39372e+03 1.51337e+04 4.13095e+04 7.17723e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53831e+03 1.23502e+04 1.67340e+05 1.92344e+05 -2.60639e+06 Coul. recip. Potential Pressure (bar) 6.72068e+03 -2.16440e+06 -2.27245e+04 Step Time 1535 1535.00000 Step Time 1536 1536.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.05345e+03 1.37696e+03 1.51326e+04 4.13097e+04 7.18159e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53838e+03 1.24277e+04 1.67340e+05 1.92350e+05 -2.60642e+06 Coul. recip. Potential Pressure (bar) 6.72016e+03 -2.16453e+06 -2.27247e+04 Step Time 1537 1537.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.25065e+03 1.38367e+03 1.51194e+04 4.13100e+04 7.17884e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53922e+03 1.23617e+04 1.67343e+05 1.92467e+05 -2.60675e+06 Coul. recip. Potential Pressure (bar) 6.71396e+03 -2.16463e+06 -2.27278e+04 Step Time 1538 1538.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.02877e+03 1.36714e+03 1.51182e+04 4.13099e+04 7.18401e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53930e+03 1.24653e+04 1.67342e+05 1.92475e+05 -2.60678e+06 Coul. recip. Potential Pressure (bar) 6.71336e+03 -2.16478e+06 -2.27280e+04 Step Time 1539 1539.00000 Step Time 1540 1540.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.12647e+03 1.37693e+03 1.51158e+04 4.13093e+04 7.18099e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53946e+03 1.23798e+04 1.67343e+05 1.92500e+05 -2.60685e+06 Coul. recip. Potential Pressure (bar) 6.71221e+03 -2.16481e+06 -2.27286e+04 Step Time 1541 1541.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.02696e+03 1.37176e+03 1.51139e+04 4.13097e+04 7.18544e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53958e+03 1.24780e+04 1.67343e+05 1.92513e+05 -2.60689e+06 Coul. recip. Potential Pressure (bar) 6.71137e+03 -2.16485e+06 -2.27291e+04 Step Time 1542 1542.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.16574e+03 1.38488e+03 1.51115e+04 4.13092e+04 7.17990e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53972e+03 1.23629e+04 1.67344e+05 1.92538e+05 -2.60695e+06 Coul. recip. Potential Pressure (bar) 6.71026e+03 -2.16485e+06 -2.27296e+04 Step Time 1543 1543.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.03290e+03 1.37648e+03 1.51096e+04 4.13098e+04 7.18643e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53985e+03 1.25054e+04 1.67344e+05 1.92550e+05 -2.60700e+06 Coul. recip. Potential Pressure (bar) 6.70939e+03 -2.16488e+06 -2.27301e+04 Step Time 1544 1544.00000 Step Time 1545 1545.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.06053e+03 1.37710e+03 1.51085e+04 4.13092e+04 7.18235e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.53992e+03 1.24062e+04 1.67344e+05 1.92563e+05 -2.60703e+06 Coul. recip. Potential Pressure (bar) 6.70879e+03 -2.16497e+06 -2.27303e+04 Step Time 1546 1546.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.03600e+03 1.37159e+03 1.51014e+04 4.13100e+04 7.18711e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54039e+03 1.25516e+04 1.67345e+05 1.92622e+05 -2.60721e+06 Coul. recip. Potential Pressure (bar) 6.70547e+03 -2.16499e+06 -2.27320e+04 Step Time 1547 1547.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.08763e+03 1.37991e+03 1.51001e+04 4.13090e+04 7.18086e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54047e+03 1.23865e+04 1.67345e+05 1.92639e+05 -2.60724e+06 Coul. recip. Potential Pressure (bar) 6.70488e+03 -2.16512e+06 -2.27323e+04 Step Time 1548 1548.00000 Step Time 1549 1549.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.01752e+03 1.37241e+03 1.50981e+04 4.13094e+04 7.18441e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54060e+03 1.24670e+04 1.67346e+05 1.92654e+05 -2.60729e+06 Coul. recip. Potential Pressure (bar) 6.70391e+03 -2.16515e+06 -2.27328e+04 Step Time 1550 1550.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.11052e+03 1.38206e+03 1.50960e+04 4.13089e+04 7.18010e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54073e+03 1.23759e+04 1.67346e+05 1.92676e+05 -2.60735e+06 Coul. recip. Potential Pressure (bar) 6.70294e+03 -2.16518e+06 -2.27333e+04 Step Time 1551 1551.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.01737e+03 1.37363e+03 1.50940e+04 4.13094e+04 7.18482e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54087e+03 1.24876e+04 1.67346e+05 1.92690e+05 -2.60740e+06 Coul. recip. Potential Pressure (bar) 6.70203e+03 -2.16520e+06 -2.27338e+04 Step Time 1552 1552.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.15509e+03 1.38832e+03 1.50919e+04 4.13087e+04 7.17876e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54100e+03 1.23587e+04 1.67347e+05 1.92713e+05 -2.60745e+06 Coul. recip. Potential Pressure (bar) 6.70101e+03 -2.16521e+06 -2.27343e+04 Step Time 1553 1553.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.03021e+03 1.37810e+03 1.50899e+04 4.13094e+04 7.18551e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54113e+03 1.25196e+04 1.67347e+05 1.92726e+05 -2.60750e+06 Coul. recip. Potential Pressure (bar) 6.70004e+03 -2.16522e+06 -2.27347e+04 Step Time 1554 1554.00000 Step Time 1555 1555.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.04383e+03 1.37829e+03 1.50889e+04 4.13088e+04 7.18099e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54120e+03 1.24068e+04 1.67347e+05 1.92738e+05 -2.60753e+06 Coul. recip. Potential Pressure (bar) 6.69955e+03 -2.16534e+06 -2.27350e+04 Step Time 1556 1556.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.02968e+03 1.36654e+03 1.50780e+04 4.13097e+04 7.18481e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54190e+03 1.25920e+04 1.67349e+05 1.92830e+05 -2.60781e+06 Coul. recip. Potential Pressure (bar) 6.69451e+03 -2.16538e+06 -2.27375e+04 Step Time 1557 1557.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.06576e+03 1.37749e+03 1.50770e+04 4.13084e+04 7.17785e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54197e+03 1.23905e+04 1.67349e+05 1.92846e+05 -2.60784e+06 Coul. recip. Potential Pressure (bar) 6.69396e+03 -2.16556e+06 -2.27378e+04 Step Time 1558 1558.00000 Step Time 1559 1559.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.00304e+03 1.37103e+03 1.50746e+04 4.13088e+04 7.18131e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54214e+03 1.24804e+04 1.67349e+05 1.92864e+05 -2.60790e+06 Coul. recip. Potential Pressure (bar) 6.69284e+03 -2.16558e+06 -2.27384e+04 Step Time 1560 1560.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.09262e+03 1.38176e+03 1.50729e+04 4.13082e+04 7.17633e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54225e+03 1.23752e+04 1.67350e+05 1.92885e+05 -2.60795e+06 Coul. recip. Potential Pressure (bar) 6.69199e+03 -2.16562e+06 -2.27388e+04 Step Time 1561 1561.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.00767e+03 1.37384e+03 1.50707e+04 4.13088e+04 7.18098e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54240e+03 1.25026e+04 1.67350e+05 1.92900e+05 -2.60800e+06 Coul. recip. Potential Pressure (bar) 6.69091e+03 -2.16562e+06 -2.27393e+04 Step Time 1562 1562.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.14012e+03 1.38940e+03 1.50689e+04 4.13080e+04 7.17419e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54252e+03 1.23559e+04 1.67350e+05 1.92922e+05 -2.60806e+06 Coul. recip. Potential Pressure (bar) 6.69005e+03 -2.16566e+06 -2.27398e+04 Step Time 1563 1563.00000 Step Time 1564 1564.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.01056e+03 1.37553e+03 1.50678e+04 4.13083e+04 7.17747e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54259e+03 1.24287e+04 1.67350e+05 1.92929e+05 -2.60808e+06 Coul. recip. Potential Pressure (bar) 6.68952e+03 -2.16575e+06 -2.27400e+04 Step Time 1565 1565.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.16491e+03 1.38584e+03 1.50609e+04 4.13081e+04 7.17129e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54305e+03 1.23569e+04 1.67352e+05 1.92995e+05 -2.60827e+06 Coul. recip. Potential Pressure (bar) 6.68618e+03 -2.16578e+06 -2.27417e+04 Step Time 1566 1566.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.99466e+03 1.37139e+03 1.50596e+04 4.13083e+04 7.17579e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54313e+03 1.24554e+04 1.67352e+05 1.93003e+05 -2.60830e+06 Coul. recip. Potential Pressure (bar) 6.68560e+03 -2.16589e+06 -2.27420e+04 Step Time 1567 1567.00000 Step Time 1568 1568.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.06498e+03 1.37714e+03 1.50577e+04 4.13079e+04 7.17206e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54325e+03 1.23845e+04 1.67352e+05 1.93024e+05 -2.60835e+06 Coul. recip. Potential Pressure (bar) 6.68468e+03 -2.16592e+06 -2.27425e+04 Step Time 1569 1569.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.99092e+03 1.37217e+03 1.50557e+04 4.13082e+04 7.17514e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54339e+03 1.24717e+04 1.67352e+05 1.93040e+05 -2.60840e+06 Coul. recip. Potential Pressure (bar) 6.68371e+03 -2.16595e+06 -2.27430e+04 Step Time 1570 1570.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.09602e+03 1.38204e+03 1.50538e+04 4.13076e+04 7.16986e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54352e+03 1.23689e+04 1.67353e+05 1.93061e+05 -2.60845e+06 Coul. recip. Potential Pressure (bar) 6.68280e+03 -2.16597e+06 -2.27435e+04 Step Time 1571 1571.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.99446e+03 1.37491e+03 1.50518e+04 4.13081e+04 7.17458e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54365e+03 1.24967e+04 1.67353e+05 1.93075e+05 -2.60850e+06 Coul. recip. Potential Pressure (bar) 6.68186e+03 -2.16599e+06 -2.27439e+04 Step Time 1572 1572.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.15186e+03 1.39088e+03 1.50499e+04 4.13074e+04 7.16707e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54377e+03 1.23487e+04 1.67354e+05 1.93098e+05 -2.60856e+06 Coul. recip. Potential Pressure (bar) 6.68092e+03 -2.16601e+06 -2.27444e+04 Step Time 1573 1573.00000 Step Time 1574 1574.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.00172e+03 1.37601e+03 1.50489e+04 4.13076e+04 7.17051e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54384e+03 1.24221e+04 1.67354e+05 1.93104e+05 -2.60858e+06 Coul. recip. Potential Pressure (bar) 6.68045e+03 -2.16612e+06 -2.27447e+04 Step Time 1575 1575.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.17788e+03 1.38300e+03 1.50378e+04 4.13075e+04 7.16156e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54455e+03 1.23565e+04 1.67356e+05 1.93211e+05 -2.60889e+06 Coul. recip. Potential Pressure (bar) 6.67505e+03 -2.16621e+06 -2.27474e+04 Step Time 1576 1576.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.97893e+03 1.36807e+03 1.50367e+04 4.13075e+04 7.16589e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54464e+03 1.24549e+04 1.67356e+05 1.93218e+05 -2.60891e+06 Coul. recip. Potential Pressure (bar) 6.67451e+03 -2.16635e+06 -2.27477e+04 Step Time 1577 1577.00000 Step Time 1578 1578.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.06663e+03 1.37650e+03 1.50345e+04 4.13069e+04 7.16161e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54479e+03 1.23767e+04 1.67356e+05 1.93243e+05 -2.60898e+06 Coul. recip. Potential Pressure (bar) 6.67342e+03 -2.16637e+06 -2.27483e+04 Step Time 1579 1579.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.97575e+03 1.37147e+03 1.50328e+04 4.13072e+04 7.16483e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54490e+03 1.24679e+04 1.67356e+05 1.93256e+05 -2.60902e+06 Coul. recip. Potential Pressure (bar) 6.67259e+03 -2.16641e+06 -2.27487e+04 Step Time 1580 1580.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.10168e+03 1.38328e+03 1.50307e+04 4.13067e+04 7.15855e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54504e+03 1.23607e+04 1.67357e+05 1.93279e+05 -2.60908e+06 Coul. recip. Potential Pressure (bar) 6.67150e+03 -2.16642e+06 -2.27492e+04 Step Time 1581 1581.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.97917e+03 1.37529e+03 1.50290e+04 4.13072e+04 7.16366e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54515e+03 1.24933e+04 1.67357e+05 1.93292e+05 -2.60912e+06 Coul. recip. Potential Pressure (bar) 6.67068e+03 -2.16645e+06 -2.27497e+04 Step Time 1582 1582.00000 Step Time 1583 1583.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.00768e+03 1.37626e+03 1.50280e+04 4.13066e+04 7.15936e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54521e+03 1.24019e+04 1.67357e+05 1.93304e+05 -2.60915e+06 Coul. recip. Potential Pressure (bar) 6.67017e+03 -2.16653e+06 -2.27499e+04 Step Time 1584 1584.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.97977e+03 1.37073e+03 1.50215e+04 4.13072e+04 7.16003e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54565e+03 1.25345e+04 1.67358e+05 1.93362e+05 -2.60933e+06 Coul. recip. Potential Pressure (bar) 6.66694e+03 -2.16656e+06 -2.27516e+04 Step Time 1585 1585.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.03132e+03 1.37857e+03 1.50204e+04 4.13062e+04 7.15371e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54572e+03 1.23836e+04 1.67358e+05 1.93378e+05 -2.60937e+06 Coul. recip. Potential Pressure (bar) 6.66635e+03 -2.16667e+06 -2.27519e+04 Step Time 1586 1586.00000 Step Time 1587 1587.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.96659e+03 1.37177e+03 1.50186e+04 4.13065e+04 7.15600e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54583e+03 1.24581e+04 1.67359e+05 1.93393e+05 -2.60941e+06 Coul. recip. Potential Pressure (bar) 6.66549e+03 -2.16670e+06 -2.27523e+04 Step Time 1588 1588.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.05162e+03 1.38059e+03 1.50167e+04 4.13060e+04 7.15107e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54596e+03 1.23733e+04 1.67359e+05 1.93414e+05 -2.60947e+06 Coul. recip. Potential Pressure (bar) 6.66450e+03 -2.16673e+06 -2.27528e+04 Step Time 1589 1589.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.96512e+03 1.37279e+03 1.50149e+04 4.13064e+04 7.15449e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54607e+03 1.24770e+04 1.67359e+05 1.93428e+05 -2.60951e+06 Coul. recip. Potential Pressure (bar) 6.66365e+03 -2.16676e+06 -2.27533e+04 Step Time 1590 1590.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.09089e+03 1.38611e+03 1.50131e+04 4.13057e+04 7.14794e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54619e+03 1.23569e+04 1.67360e+05 1.93450e+05 -2.60957e+06 Coul. recip. Potential Pressure (bar) 6.66272e+03 -2.16677e+06 -2.27537e+04 Step Time 1591 1591.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.97426e+03 1.37655e+03 1.50113e+04 4.13064e+04 7.15323e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54631e+03 1.25063e+04 1.67360e+05 1.93463e+05 -2.60961e+06 Coul. recip. Potential Pressure (bar) 6.66186e+03 -2.16679e+06 -2.27542e+04 Step Time 1592 1592.00000 Step Time 1593 1593.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.99132e+03 1.37718e+03 1.50104e+04 4.13057e+04 7.14858e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54637e+03 1.24026e+04 1.67360e+05 1.93475e+05 -2.60964e+06 Coul. recip. Potential Pressure (bar) 6.66134e+03 -2.16689e+06 -2.27544e+04 Step Time 1594 1594.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.97129e+03 1.36596e+03 1.50003e+04 4.13063e+04 7.14687e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54701e+03 1.25707e+04 1.67362e+05 1.93567e+05 -2.60992e+06 Coul. recip. Potential Pressure (bar) 6.65634e+03 -2.16695e+06 -2.27570e+04 Step Time 1595 1595.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.01018e+03 1.37624e+03 1.49994e+04 4.13051e+04 7.13996e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54708e+03 1.23874e+04 1.67362e+05 1.93583e+05 -2.60995e+06 Coul. recip. Potential Pressure (bar) 6.65579e+03 -2.16710e+06 -2.27573e+04 Step Time 1596 1596.00000 Step Time 1597 1597.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.95136e+03 1.37041e+03 1.49974e+04 4.13054e+04 7.14211e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54722e+03 1.24705e+04 1.67362e+05 1.93601e+05 -2.61001e+06 Coul. recip. Potential Pressure (bar) 6.65472e+03 -2.16713e+06 -2.27578e+04 Step Time 1598 1598.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.03343e+03 1.38015e+03 1.49958e+04 4.13048e+04 7.13675e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54732e+03 1.23730e+04 1.67363e+05 1.93620e+05 -2.61006e+06 Coul. recip. Potential Pressure (bar) 6.65397e+03 -2.16717e+06 -2.27582e+04 Step Time 1599 1599.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.95392e+03 1.37283e+03 1.49939e+04 4.13053e+04 7.14012e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54745e+03 1.24909e+04 1.67363e+05 1.93636e+05 -2.61011e+06 Coul. recip. Potential Pressure (bar) 6.65293e+03 -2.16717e+06 -2.27588e+04 Step Time 1600 1600.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.07523e+03 1.38691e+03 1.49923e+04 4.13045e+04 7.13305e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54755e+03 1.23546e+04 1.67363e+05 1.93657e+05 -2.61016e+06 Coul. recip. Potential Pressure (bar) 6.65211e+03 -2.16721e+06 -2.27592e+04 Step Time 1601 1601.00000 Step Time 1602 1602.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.95926e+03 1.37460e+03 1.49914e+04 4.13047e+04 7.13563e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54761e+03 1.24232e+04 1.67363e+05 1.93664e+05 -2.61018e+06 Coul. recip. Potential Pressure (bar) 6.65166e+03 -2.16729e+06 -2.27594e+04 Step Time 1603 1603.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.09776e+03 1.38438e+03 1.49855e+04 4.13043e+04 7.12717e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54800e+03 1.23540e+04 1.67365e+05 1.93725e+05 -2.61036e+06 Coul. recip. Potential Pressure (bar) 6.64856e+03 -2.16733e+06 -2.27610e+04 Step Time 1604 1604.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.94423e+03 1.37128e+03 1.49844e+04 4.13045e+04 7.13090e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54807e+03 1.24471e+04 1.67364e+05 1.93733e+05 -2.61039e+06 Coul. recip. Potential Pressure (bar) 6.64795e+03 -2.16742e+06 -2.27613e+04 Step Time 1605 1605.00000 Step Time 1606 1606.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.00825e+03 1.37648e+03 1.49827e+04 4.13040e+04 7.12676e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54818e+03 1.23813e+04 1.67365e+05 1.93752e+05 -2.61044e+06 Coul. recip. Potential Pressure (bar) 6.64714e+03 -2.16746e+06 -2.27618e+04 Step Time 1607 1607.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.93983e+03 1.37171e+03 1.49810e+04 4.13043e+04 7.12886e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54829e+03 1.24625e+04 1.67365e+05 1.93768e+05 -2.61048e+06 Coul. recip. Potential Pressure (bar) 6.64621e+03 -2.16748e+06 -2.27622e+04 Step Time 1608 1608.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.03572e+03 1.38067e+03 1.49793e+04 4.13037e+04 7.12312e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54839e+03 1.23667e+04 1.67365e+05 1.93788e+05 -2.61054e+06 Coul. recip. Potential Pressure (bar) 6.64528e+03 -2.16751e+06 -2.27627e+04 Step Time 1609 1609.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.94136e+03 1.37392e+03 1.49776e+04 4.13041e+04 7.12682e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54851e+03 1.24855e+04 1.67366e+05 1.93802e+05 -2.61058e+06 Coul. recip. Potential Pressure (bar) 6.64443e+03 -2.16752e+06 -2.27632e+04 Step Time 1610 1610.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.08494e+03 1.38837e+03 1.49759e+04 4.13034e+04 7.11911e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54861e+03 1.23475e+04 1.67366e+05 1.93824e+05 -2.61064e+06 Coul. recip. Potential Pressure (bar) 6.64354e+03 -2.16754e+06 -2.27636e+04 Step Time 1611 1611.00000 Step Time 1612 1612.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.95067e+03 1.37513e+03 1.49750e+04 4.13036e+04 7.12190e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54867e+03 1.24170e+04 1.67366e+05 1.93830e+05 -2.61066e+06 Coul. recip. Potential Pressure (bar) 6.64310e+03 -2.16763e+06 -2.27639e+04 Step Time 1613 1613.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.10833e+03 1.38224e+03 1.49658e+04 4.13031e+04 7.10997e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54927e+03 1.23526e+04 1.67368e+05 1.93928e+05 -2.61094e+06 Coul. recip. Potential Pressure (bar) 6.63816e+03 -2.16773e+06 -2.27664e+04 Step Time 1614 1614.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.92964e+03 1.36867e+03 1.49648e+04 4.13031e+04 7.11362e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54934e+03 1.24459e+04 1.67368e+05 1.93935e+05 -2.61096e+06 Coul. recip. Potential Pressure (bar) 6.63762e+03 -2.16785e+06 -2.27666e+04 Step Time 1615 1615.00000 Step Time 1616 1616.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.00873e+03 1.37603e+03 1.49628e+04 4.13025e+04 7.10893e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54946e+03 1.23740e+04 1.67368e+05 1.93958e+05 -2.61102e+06 Coul. recip. Potential Pressure (bar) 6.63657e+03 -2.16788e+06 -2.27672e+04 Step Time 1617 1617.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.92555e+03 1.37116e+03 1.49614e+04 4.13027e+04 7.11121e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54956e+03 1.24587e+04 1.67368e+05 1.93971e+05 -2.61106e+06 Coul. recip. Potential Pressure (bar) 6.63582e+03 -2.16791e+06 -2.27676e+04 Step Time 1618 1618.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.04000e+03 1.38182e+03 1.49595e+04 4.13021e+04 7.10482e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54968e+03 1.23588e+04 1.67369e+05 1.93993e+05 -2.61112e+06 Coul. recip. Potential Pressure (bar) 6.63482e+03 -2.16792e+06 -2.27681e+04 Step Time 1619 1619.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.92687e+03 1.37425e+03 1.49580e+04 4.13025e+04 7.10887e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54977e+03 1.24822e+04 1.67369e+05 1.94005e+05 -2.61116e+06 Coul. recip. Potential Pressure (bar) 6.63405e+03 -2.16795e+06 -2.27686e+04 Step Time 1620 1620.00000 Step Time 1621 1621.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.95593e+03 1.37548e+03 1.49572e+04 4.13020e+04 7.10456e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.54983e+03 1.23979e+04 1.67369e+05 1.94017e+05 -2.61119e+06 Coul. recip. Potential Pressure (bar) 6.63354e+03 -2.16802e+06 -2.27688e+04 Step Time 1622 1622.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.92542e+03 1.37001e+03 1.49513e+04 4.13023e+04 7.10319e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55022e+03 1.25190e+04 1.67370e+05 1.94075e+05 -2.61137e+06 Coul. recip. Potential Pressure (bar) 6.63040e+03 -2.16806e+06 -2.27704e+04 Step Time 1623 1623.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.97658e+03 1.37740e+03 1.49503e+04 4.13013e+04 7.09694e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55028e+03 1.23809e+04 1.67370e+05 1.94090e+05 -2.61140e+06 Coul. recip. Potential Pressure (bar) 6.62978e+03 -2.16817e+06 -2.27707e+04 Step Time 1624 1624.00000 Step Time 1625 1625.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.91680e+03 1.37121e+03 1.49487e+04 4.13016e+04 7.09842e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55038e+03 1.24499e+04 1.67371e+05 1.94105e+05 -2.61145e+06 Coul. recip. Potential Pressure (bar) 6.62892e+03 -2.16820e+06 -2.27712e+04 Step Time 1626 1626.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.99470e+03 1.37928e+03 1.49471e+04 4.13010e+04 7.09321e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55049e+03 1.23709e+04 1.67371e+05 1.94125e+05 -2.61150e+06 Coul. recip. Potential Pressure (bar) 6.62807e+03 -2.16822e+06 -2.27716e+04 Step Time 1627 1627.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.91431e+03 1.37207e+03 1.49455e+04 4.13013e+04 7.09579e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55059e+03 1.24673e+04 1.67371e+05 1.94139e+05 -2.61155e+06 Coul. recip. Potential Pressure (bar) 6.62717e+03 -2.16825e+06 -2.27721e+04 Step Time 1628 1628.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.02942e+03 1.38416e+03 1.49439e+04 4.13006e+04 7.08919e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55069e+03 1.23554e+04 1.67372e+05 1.94160e+05 -2.61160e+06 Coul. recip. Potential Pressure (bar) 6.62630e+03 -2.16827e+06 -2.27725e+04 Step Time 1629 1629.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.92052e+03 1.37521e+03 1.49423e+04 4.13012e+04 7.09359e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55080e+03 1.24941e+04 1.67372e+05 1.94172e+05 -2.61164e+06 Coul. recip. Potential Pressure (bar) 6.62547e+03 -2.16828e+06 -2.27730e+04 Step Time 1630 1630.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.09252e+03 1.39400e+03 1.49407e+04 4.13002e+04 7.08479e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55090e+03 1.23346e+04 1.67372e+05 1.94195e+05 -2.61170e+06 Coul. recip. Potential Pressure (bar) 6.62455e+03 -2.16829e+06 -2.27735e+04 Step Time 1631 1631.00000 Step Time 1632 1632.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.92490e+03 1.37662e+03 1.49399e+04 4.13005e+04 7.08797e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55095e+03 1.24122e+04 1.67372e+05 1.94200e+05 -2.61172e+06 Coul. recip. Potential Pressure (bar) 6.62416e+03 -2.16841e+06 -2.27737e+04 Step Time 1633 1633.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.11797e+03 1.38258e+03 1.49302e+04 4.13000e+04 7.07340e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55159e+03 1.23478e+04 1.67375e+05 1.94307e+05 -2.61203e+06 Coul. recip. Potential Pressure (bar) 6.61872e+03 -2.16849e+06 -2.27765e+04 Step Time 1634 1634.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.90061e+03 1.36654e+03 1.49293e+04 4.12998e+04 7.07752e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55164e+03 1.24505e+04 1.67374e+05 1.94314e+05 -2.61205e+06 Coul. recip. Potential Pressure (bar) 6.61827e+03 -2.16864e+06 -2.27767e+04 Step Time 1635 1635.00000 Step Time 1636 1636.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.99751e+03 1.37619e+03 1.49274e+04 4.12990e+04 7.07222e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55175e+03 1.23652e+04 1.67375e+05 1.94337e+05 -2.61211e+06 Coul. recip. Potential Pressure (bar) 6.61720e+03 -2.16866e+06 -2.27773e+04 Step Time 1637 1637.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.89898e+03 1.37117e+03 1.49261e+04 4.12993e+04 7.07508e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55185e+03 1.24629e+04 1.67375e+05 1.94349e+05 -2.61215e+06 Coul. recip. Potential Pressure (bar) 6.61649e+03 -2.16869e+06 -2.27777e+04 Step Time 1638 1638.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.03640e+03 1.38417e+03 1.49244e+04 4.12986e+04 7.06759e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55196e+03 1.23484e+04 1.67375e+05 1.94372e+05 -2.61221e+06 Coul. recip. Potential Pressure (bar) 6.61549e+03 -2.16870e+06 -2.27782e+04 Step Time 1639 1639.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.90487e+03 1.37587e+03 1.49230e+04 4.12991e+04 7.07250e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55205e+03 1.24902e+04 1.67375e+05 1.94383e+05 -2.61225e+06 Coul. recip. Potential Pressure (bar) 6.61471e+03 -2.16873e+06 -2.27786e+04 Step Time 1640 1640.00000 Step Time 1641 1641.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.93246e+03 1.37653e+03 1.49221e+04 4.12984e+04 7.06746e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55210e+03 1.23916e+04 1.67376e+05 1.94395e+05 -2.61228e+06 Coul. recip. Potential Pressure (bar) 6.61421e+03 -2.16882e+06 -2.27788e+04 Step Time 1642 1642.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.90793e+03 1.37097e+03 1.49170e+04 4.12987e+04 7.06640e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55245e+03 1.25361e+04 1.67377e+05 1.94449e+05 -2.61244e+06 Coul. recip. Potential Pressure (bar) 6.61126e+03 -2.16882e+06 -2.27804e+04 Step Time 1643 1643.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.95948e+03 1.37929e+03 1.49160e+04 4.12976e+04 7.05911e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55251e+03 1.23721e+04 1.67377e+05 1.94465e+05 -2.61248e+06 Coul. recip. Potential Pressure (bar) 6.61073e+03 -2.16894e+06 -2.27807e+04 Step Time 1644 1644.00000 Step Time 1645 1645.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.89005e+03 1.37185e+03 1.49145e+04 4.12978e+04 7.06100e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55260e+03 1.24521e+04 1.67377e+05 1.94478e+05 -2.61252e+06 Coul. recip. Potential Pressure (bar) 6.60986e+03 -2.16898e+06 -2.27811e+04 Step Time 1646 1646.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.98231e+03 1.38145e+03 1.49130e+04 4.12972e+04 7.05517e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55270e+03 1.23615e+04 1.67377e+05 1.94499e+05 -2.61257e+06 Coul. recip. Potential Pressure (bar) 6.60897e+03 -2.16900e+06 -2.27816e+04 Step Time 1647 1647.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.88997e+03 1.37306e+03 1.49115e+04 4.12976e+04 7.05825e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55280e+03 1.24727e+04 1.67377e+05 1.94511e+05 -2.61262e+06 Coul. recip. Potential Pressure (bar) 6.60816e+03 -2.16902e+06 -2.27820e+04 Step Time 1648 1648.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.02653e+03 1.38765e+03 1.49100e+04 4.12968e+04 7.05072e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55290e+03 1.23444e+04 1.67378e+05 1.94533e+05 -2.61267e+06 Coul. recip. Potential Pressure (bar) 6.60727e+03 -2.16903e+06 -2.27825e+04 Step Time 1649 1649.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.90265e+03 1.37747e+03 1.49085e+04 4.12974e+04 7.05584e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55299e+03 1.25044e+04 1.67378e+05 1.94545e+05 -2.61271e+06 Coul. recip. Potential Pressure (bar) 6.60642e+03 -2.16904e+06 -2.27829e+04 Step Time 1650 1650.00000 Step Time 1651 1651.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.91653e+03 1.37771e+03 1.49078e+04 4.12966e+04 7.05061e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55304e+03 1.23924e+04 1.67378e+05 1.94556e+05 -2.61274e+06 Coul. recip. Potential Pressure (bar) 6.60596e+03 -2.16915e+06 -2.27831e+04 Step Time 1652 1652.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.90213e+03 1.36586e+03 1.48999e+04 4.12968e+04 7.04653e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55357e+03 1.25765e+04 1.67380e+05 1.94640e+05 -2.61299e+06 Coul. recip. Potential Pressure (bar) 6.60143e+03 -2.16918e+06 -2.27855e+04 Step Time 1653 1653.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.93869e+03 1.37686e+03 1.48990e+04 4.12954e+04 7.03883e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55362e+03 1.23763e+04 1.67380e+05 1.94656e+05 -2.61302e+06 Coul. recip. Potential Pressure (bar) 6.60088e+03 -2.16935e+06 -2.27858e+04 Step Time 1654 1654.00000 Step Time 1655 1655.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.87645e+03 1.37045e+03 1.48973e+04 4.12956e+04 7.04054e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55373e+03 1.24657e+04 1.67380e+05 1.94673e+05 -2.61308e+06 Coul. recip. Potential Pressure (bar) 6.59994e+03 -2.16937e+06 -2.27863e+04 Step Time 1656 1656.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.96549e+03 1.38116e+03 1.48960e+04 4.12948e+04 7.03440e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55381e+03 1.23612e+04 1.67380e+05 1.94691e+05 -2.61312e+06 Coul. recip. Potential Pressure (bar) 6.59922e+03 -2.16940e+06 -2.27867e+04 Step Time 1657 1657.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.88109e+03 1.37322e+03 1.48944e+04 4.12952e+04 7.03754e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55392e+03 1.24877e+04 1.67380e+05 1.94705e+05 -2.61317e+06 Coul. recip. Potential Pressure (bar) 6.59824e+03 -2.16941e+06 -2.27872e+04 Step Time 1658 1658.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.01273e+03 1.38872e+03 1.48931e+04 4.12943e+04 7.02969e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55401e+03 1.23419e+04 1.67381e+05 1.94726e+05 -2.61322e+06 Coul. recip. Potential Pressure (bar) 6.59743e+03 -2.16944e+06 -2.27876e+04 Step Time 1659 1659.00000 Step Time 1660 1660.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.88440e+03 1.37496e+03 1.48923e+04 4.12945e+04 7.03223e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55406e+03 1.24144e+04 1.67381e+05 1.94732e+05 -2.61324e+06 Coul. recip. Potential Pressure (bar) 6.59700e+03 -2.16953e+06 -2.27878e+04 Step Time 1661 1661.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.03770e+03 1.38525e+03 1.48873e+04 4.12937e+04 7.02172e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55439e+03 1.23430e+04 1.67383e+05 1.94793e+05 -2.61342e+06 Coul. recip. Potential Pressure (bar) 6.59402e+03 -2.16955e+06 -2.27894e+04 Step Time 1662 1662.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.86896e+03 1.37088e+03 1.48864e+04 4.12938e+04 7.02527e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55445e+03 1.24410e+04 1.67382e+05 1.94800e+05 -2.61344e+06 Coul. recip. Potential Pressure (bar) 6.59349e+03 -2.16966e+06 -2.27897e+04 Step Time 1663 1663.00000 Step Time 1664 1664.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.93893e+03 1.37660e+03 1.48850e+04 4.12932e+04 7.02047e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55454e+03 1.23706e+04 1.67383e+05 1.94819e+05 -2.61349e+06 Coul. recip. Potential Pressure (bar) 6.59262e+03 -2.16968e+06 -2.27901e+04 Step Time 1665 1665.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.86538e+03 1.37163e+03 1.48836e+04 4.12934e+04 7.02234e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55464e+03 1.24573e+04 1.67383e+05 1.94833e+05 -2.61353e+06 Coul. recip. Potential Pressure (bar) 6.59175e+03 -2.16971e+06 -2.27906e+04 Step Time 1666 1666.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.96985e+03 1.38145e+03 1.48822e+04 4.12926e+04 7.01585e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55474e+03 1.23551e+04 1.67383e+05 1.94853e+05 -2.61358e+06 Coul. recip. Potential Pressure (bar) 6.59091e+03 -2.16973e+06 -2.27910e+04 Step Time 1667 1667.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.86889e+03 1.37433e+03 1.48807e+04 4.12930e+04 7.01950e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55483e+03 1.24821e+04 1.67383e+05 1.94866e+05 -2.61363e+06 Coul. recip. Potential Pressure (bar) 6.59006e+03 -2.16975e+06 -2.27914e+04 Step Time 1668 1668.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.02533e+03 1.39020e+03 1.48793e+04 4.12920e+04 7.01097e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55493e+03 1.23351e+04 1.67384e+05 1.94887e+05 -2.61368e+06 Coul. recip. Potential Pressure (bar) 6.58918e+03 -2.16975e+06 -2.27919e+04 Step Time 1669 1669.00000 Step Time 1670 1670.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.87662e+03 1.37544e+03 1.48786e+04 4.12922e+04 7.01381e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55498e+03 1.24081e+04 1.67383e+05 1.94892e+05 -2.61370e+06 Coul. recip. Potential Pressure (bar) 6.58879e+03 -2.16986e+06 -2.27921e+04 Step Time 1671 1671.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 6.05182e+03 1.38240e+03 1.48705e+04 4.12910e+04 6.99876e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55551e+03 1.23430e+04 1.67386e+05 1.94990e+05 -2.61398e+06 Coul. recip. Potential Pressure (bar) 6.58387e+03 -2.16994e+06 -2.27947e+04 Step Time 1672 1672.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.85466e+03 1.36756e+03 1.48697e+04 4.12909e+04 7.00249e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55558e+03 1.24409e+04 1.67385e+05 1.94997e+05 -2.61401e+06 Coul. recip. Potential Pressure (bar) 6.58342e+03 -2.17007e+06 -2.27949e+04 Step Time 1673 1673.00000 Step Time 1674 1674.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.94193e+03 1.37597e+03 1.48680e+04 4.12901e+04 6.99718e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55570e+03 1.23631e+04 1.67386e+05 1.95020e+05 -2.61406e+06 Coul. recip. Potential Pressure (bar) 6.58236e+03 -2.17009e+06 -2.27955e+04 Step Time 1675 1675.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.85167e+03 1.37093e+03 1.48668e+04 4.12902e+04 6.99947e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55578e+03 1.24538e+04 1.67386e+05 1.95031e+05 -2.61410e+06 Coul. recip. Potential Pressure (bar) 6.58167e+03 -2.17013e+06 -2.27958e+04 Step Time 1676 1676.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.97687e+03 1.38269e+03 1.48653e+04 4.12894e+04 6.99224e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55588e+03 1.23473e+04 1.67386e+05 1.95054e+05 -2.61416e+06 Coul. recip. Potential Pressure (bar) 6.58073e+03 -2.17013e+06 -2.27963e+04 Step Time 1677 1677.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.85508e+03 1.37469e+03 1.48641e+04 4.12898e+04 6.99642e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55597e+03 1.24790e+04 1.67386e+05 1.95064e+05 -2.61420e+06 Coul. recip. Potential Pressure (bar) 6.57995e+03 -2.17016e+06 -2.27967e+04 Step Time 1678 1678.00000 Step Time 1679 1679.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.88389e+03 1.37571e+03 1.48633e+04 4.12892e+04 6.99159e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55602e+03 1.23883e+04 1.67387e+05 1.95076e+05 -2.61423e+06 Coul. recip. Potential Pressure (bar) 6.57949e+03 -2.17024e+06 -2.27970e+04 Step Time 1680 1680.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.85606e+03 1.37023e+03 1.48586e+04 4.12890e+04 6.98960e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55635e+03 1.25196e+04 1.67388e+05 1.95129e+05 -2.61439e+06 Coul. recip. Potential Pressure (bar) 6.57659e+03 -2.17026e+06 -2.27985e+04 Step Time 1681 1681.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.90791e+03 1.37802e+03 1.48578e+04 4.12879e+04 6.98267e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55640e+03 1.23702e+04 1.67388e+05 1.95144e+05 -2.61442e+06 Coul. recip. Potential Pressure (bar) 6.57604e+03 -2.17037e+06 -2.27988e+04 Step Time 1682 1682.00000 Step Time 1683 1683.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.84359e+03 1.37124e+03 1.48565e+04 4.12880e+04 6.98411e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55650e+03 1.24442e+04 1.67388e+05 1.95157e+05 -2.61446e+06 Coul. recip. Potential Pressure (bar) 6.57527e+03 -2.17040e+06 -2.27992e+04 Step Time 1684 1684.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.92835e+03 1.38002e+03 1.48552e+04 4.12873e+04 6.97837e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55659e+03 1.23600e+04 1.67388e+05 1.95177e+05 -2.61451e+06 Coul. recip. Potential Pressure (bar) 6.57434e+03 -2.17042e+06 -2.27996e+04 Step Time 1685 1685.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.84229e+03 1.37224e+03 1.48538e+04 4.12875e+04 6.98095e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55668e+03 1.24630e+04 1.67388e+05 1.95189e+05 -2.61456e+06 Coul. recip. Potential Pressure (bar) 6.57359e+03 -2.17045e+06 -2.28001e+04 Step Time 1686 1686.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.96753e+03 1.38548e+03 1.48525e+04 4.12866e+04 6.97371e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55678e+03 1.23437e+04 1.67389e+05 1.95210e+05 -2.61461e+06 Coul. recip. Potential Pressure (bar) 6.57271e+03 -2.17046e+06 -2.28005e+04 Step Time 1687 1687.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.85140e+03 1.37592e+03 1.48512e+04 4.12871e+04 6.97809e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55688e+03 1.24921e+04 1.67389e+05 1.95221e+05 -2.61465e+06 Coul. recip. Potential Pressure (bar) 6.57194e+03 -2.17047e+06 -2.28009e+04 Step Time 1688 1688.00000 Step Time 1689 1689.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.86901e+03 1.37661e+03 1.48505e+04 4.12863e+04 6.97310e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55692e+03 1.23892e+04 1.67389e+05 1.95232e+05 -2.61467e+06 Coul. recip. Potential Pressure (bar) 6.57152e+03 -2.17057e+06 -2.28012e+04 Step Time 1690 1690.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.84914e+03 1.36569e+03 1.48435e+04 4.12857e+04 6.96771e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55743e+03 1.25555e+04 1.67391e+05 1.95316e+05 -2.61493e+06 Coul. recip. Potential Pressure (bar) 6.56697e+03 -2.17061e+06 -2.28035e+04 Step Time 1691 1691.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.88864e+03 1.37578e+03 1.48427e+04 4.12844e+04 6.96051e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55748e+03 1.23741e+04 1.67391e+05 1.95331e+05 -2.61496e+06 Coul. recip. Potential Pressure (bar) 6.56648e+03 -2.17076e+06 -2.28038e+04 Step Time 1692 1692.00000 Step Time 1693 1693.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.83017e+03 1.36991e+03 1.48411e+04 4.12844e+04 6.96186e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55761e+03 1.24567e+04 1.67391e+05 1.95347e+05 -2.61501e+06 Coul. recip. Potential Pressure (bar) 6.56552e+03 -2.17079e+06 -2.28043e+04 Step Time 1694 1694.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.91192e+03 1.37960e+03 1.48400e+04 4.12836e+04 6.95596e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55769e+03 1.23600e+04 1.67391e+05 1.95365e+05 -2.61505e+06 Coul. recip. Potential Pressure (bar) 6.56480e+03 -2.17082e+06 -2.28047e+04 Step Time 1695 1695.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.83281e+03 1.37227e+03 1.48385e+04 4.12838e+04 6.95855e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55779e+03 1.24771e+04 1.67391e+05 1.95379e+05 -2.61510e+06 Coul. recip. Potential Pressure (bar) 6.56387e+03 -2.17082e+06 -2.28052e+04 Step Time 1696 1696.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.95367e+03 1.38626e+03 1.48374e+04 4.12828e+04 6.95105e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55788e+03 1.23417e+04 1.67392e+05 1.95399e+05 -2.61515e+06 Coul. recip. Potential Pressure (bar) 6.56313e+03 -2.17085e+06 -2.28056e+04 Step Time 1697 1697.00000 Step Time 1698 1698.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.83871e+03 1.37405e+03 1.48367e+04 4.12829e+04 6.95326e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55793e+03 1.24100e+04 1.67392e+05 1.95405e+05 -2.61517e+06 Coul. recip. Potential Pressure (bar) 6.56268e+03 -2.17093e+06 -2.28058e+04 Step Time 1699 1699.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.97655e+03 1.38370e+03 1.48324e+04 4.12817e+04 6.94303e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55826e+03 1.23413e+04 1.67393e+05 1.95462e+05 -2.61533e+06 Coul. recip. Potential Pressure (bar) 6.55985e+03 -2.17097e+06 -2.28073e+04 Step Time 1700 1700.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.82426e+03 1.37072e+03 1.48316e+04 4.12817e+04 6.94618e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55832e+03 1.24338e+04 1.67393e+05 1.95469e+05 -2.61536e+06 Coul. recip. Potential Pressure (bar) 6.55934e+03 -2.17106e+06 -2.28075e+04 Step Time 1701 1701.00000 Step Time 1702 1702.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.88817e+03 1.37592e+03 1.48303e+04 4.12810e+04 6.94155e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55841e+03 1.23685e+04 1.67393e+05 1.95487e+05 -2.61541e+06 Coul. recip. Potential Pressure (bar) 6.55856e+03 -2.17109e+06 -2.28080e+04 Step Time 1703 1703.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.82011e+03 1.37115e+03 1.48291e+04 4.12810e+04 6.94305e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55851e+03 1.24491e+04 1.67393e+05 1.95501e+05 -2.61545e+06 Coul. recip. Potential Pressure (bar) 6.55774e+03 -2.17111e+06 -2.28084e+04 Step Time 1704 1704.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.91569e+03 1.38008e+03 1.48278e+04 4.12802e+04 6.93685e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55861e+03 1.23540e+04 1.67394e+05 1.95520e+05 -2.61550e+06 Coul. recip. Potential Pressure (bar) 6.55688e+03 -2.17114e+06 -2.28088e+04 Step Time 1705 1705.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.82176e+03 1.37333e+03 1.48265e+04 4.12804e+04 6.94002e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55871e+03 1.24719e+04 1.67394e+05 1.95532e+05 -2.61554e+06 Coul. recip. Potential Pressure (bar) 6.55609e+03 -2.17115e+06 -2.28092e+04 Step Time 1706 1706.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.96474e+03 1.38770e+03 1.48253e+04 4.12793e+04 6.93201e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55880e+03 1.23350e+04 1.67394e+05 1.95553e+05 -2.61559e+06 Coul. recip. Potential Pressure (bar) 6.55524e+03 -2.17116e+06 -2.28097e+04 Step Time 1707 1707.00000 Step Time 1708 1708.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.83166e+03 1.37456e+03 1.48247e+04 4.12794e+04 6.93455e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55886e+03 1.24041e+04 1.67394e+05 1.95558e+05 -2.61561e+06 Coul. recip. Potential Pressure (bar) 6.55487e+03 -2.17125e+06 -2.28099e+04 Step Time 1709 1709.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.98877e+03 1.38157e+03 1.48178e+04 4.12774e+04 6.92022e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55940e+03 1.23403e+04 1.67396e+05 1.95650e+05 -2.61587e+06 Coul. recip. Potential Pressure (bar) 6.55030e+03 -2.17133e+06 -2.28123e+04 Step Time 1710 1710.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.81159e+03 1.36807e+03 1.48170e+04 4.12772e+04 6.92366e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55946e+03 1.24330e+04 1.67396e+05 1.95656e+05 -2.61589e+06 Coul. recip. Potential Pressure (bar) 6.54985e+03 -2.17145e+06 -2.28125e+04 Step Time 1711 1711.00000 Step Time 1712 1712.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.89054e+03 1.37547e+03 1.48156e+04 4.12762e+04 6.91858e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55959e+03 1.23614e+04 1.67396e+05 1.95678e+05 -2.61595e+06 Coul. recip. Potential Pressure (bar) 6.54887e+03 -2.17148e+06 -2.28130e+04 Step Time 1713 1713.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.80778e+03 1.37058e+03 1.48146e+04 4.12762e+04 6.92060e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55968e+03 1.24456e+04 1.67396e+05 1.95689e+05 -2.61599e+06 Coul. recip. Potential Pressure (bar) 6.54818e+03 -2.17151e+06 -2.28134e+04 Step Time 1714 1714.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.92179e+03 1.38123e+03 1.48133e+04 4.12753e+04 6.91384e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55980e+03 1.23464e+04 1.67397e+05 1.95710e+05 -2.61604e+06 Coul. recip. Potential Pressure (bar) 6.54722e+03 -2.17152e+06 -2.28139e+04 Step Time 1715 1715.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.80925e+03 1.37363e+03 1.48121e+04 4.12755e+04 6.91761e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55989e+03 1.24690e+04 1.67397e+05 1.95721e+05 -2.61608e+06 Coul. recip. Potential Pressure (bar) 6.54653e+03 -2.17155e+06 -2.28143e+04 Step Time 1716 1716.00000 Step Time 1717 1717.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.83867e+03 1.37492e+03 1.48115e+04 4.12748e+04 6.91312e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.55995e+03 1.23853e+04 1.67397e+05 1.95732e+05 -2.61611e+06 Coul. recip. Potential Pressure (bar) 6.54609e+03 -2.17162e+06 -2.28145e+04 Step Time 1718 1718.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.80847e+03 1.36950e+03 1.48073e+04 4.12739e+04 6.91088e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56032e+03 1.25051e+04 1.67398e+05 1.95785e+05 -2.61627e+06 Coul. recip. Potential Pressure (bar) 6.54321e+03 -2.17165e+06 -2.28160e+04 Step Time 1719 1719.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.85994e+03 1.37685e+03 1.48065e+04 4.12728e+04 6.90452e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56039e+03 1.23685e+04 1.67398e+05 1.95799e+05 -2.61630e+06 Coul. recip. Potential Pressure (bar) 6.54267e+03 -2.17174e+06 -2.28163e+04 Step Time 1720 1720.00000 Step Time 1721 1721.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.80059e+03 1.37067e+03 1.48053e+04 4.12727e+04 6.90577e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56049e+03 1.24370e+04 1.67398e+05 1.95812e+05 -2.61634e+06 Coul. recip. Potential Pressure (bar) 6.54192e+03 -2.17177e+06 -2.28167e+04 Step Time 1722 1722.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.87828e+03 1.37871e+03 1.48042e+04 4.12719e+04 6.90034e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56059e+03 1.23587e+04 1.67399e+05 1.95831e+05 -2.61639e+06 Coul. recip. Potential Pressure (bar) 6.54107e+03 -2.17180e+06 -2.28172e+04 Step Time 1723 1723.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.79832e+03 1.37150e+03 1.48030e+04 4.12719e+04 6.90268e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56069e+03 1.24543e+04 1.67399e+05 1.95843e+05 -2.61643e+06 Coul. recip. Potential Pressure (bar) 6.54029e+03 -2.17182e+06 -2.28176e+04 Step Time 1724 1724.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.91304e+03 1.38355e+03 1.48018e+04 4.12709e+04 6.89595e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56080e+03 1.23433e+04 1.67399e+05 1.95863e+05 -2.61648e+06 Coul. recip. Potential Pressure (bar) 6.53946e+03 -2.17184e+06 -2.28180e+04 Step Time 1725 1725.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.80457e+03 1.37457e+03 1.48007e+04 4.12711e+04 6.90007e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56091e+03 1.24809e+04 1.67399e+05 1.95874e+05 -2.61652e+06 Coul. recip. Potential Pressure (bar) 6.53869e+03 -2.17185e+06 -2.28184e+04 Step Time 1726 1726.00000 Step Time 1727 1727.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.82485e+03 1.37562e+03 1.48001e+04 4.12703e+04 6.89544e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56096e+03 1.23864e+04 1.67400e+05 1.95885e+05 -2.61655e+06 Coul. recip. Potential Pressure (bar) 6.53823e+03 -2.17194e+06 -2.28186e+04 Step Time 1728 1728.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.80079e+03 1.36531e+03 1.47935e+04 4.12685e+04 6.89026e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56156e+03 1.25373e+04 1.67401e+05 1.95969e+05 -2.61680e+06 Coul. recip. Potential Pressure (bar) 6.53377e+03 -2.17200e+06 -2.28210e+04 Step Time 1729 1729.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.84221e+03 1.37474e+03 1.47929e+04 4.12672e+04 6.88362e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56162e+03 1.23723e+04 1.67401e+05 1.95983e+05 -2.61683e+06 Coul. recip. Potential Pressure (bar) 6.53327e+03 -2.17213e+06 -2.28213e+04 Step Time 1730 1730.00000 Step Time 1731 1731.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.78745e+03 1.36942e+03 1.47915e+04 4.12669e+04 6.88492e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56176e+03 1.24486e+04 1.67402e+05 1.96000e+05 -2.61688e+06 Coul. recip. Potential Pressure (bar) 6.53234e+03 -2.17216e+06 -2.28218e+04 Step Time 1732 1732.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.86248e+03 1.37819e+03 1.47906e+04 4.12660e+04 6.87950e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56185e+03 1.23590e+04 1.67402e+05 1.96017e+05 -2.61692e+06 Coul. recip. Potential Pressure (bar) 6.53160e+03 -2.17219e+06 -2.28221e+04 Step Time 1733 1733.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.78854e+03 1.37143e+03 1.47893e+04 4.12659e+04 6.88210e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56198e+03 1.24673e+04 1.67402e+05 1.96031e+05 -2.61697e+06 Coul. recip. Potential Pressure (bar) 6.53071e+03 -2.17220e+06 -2.28226e+04 Step Time 1734 1734.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.89943e+03 1.38408e+03 1.47883e+04 4.12648e+04 6.87527e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56208e+03 1.23417e+04 1.67403e+05 1.96050e+05 -2.61702e+06 Coul. recip. Potential Pressure (bar) 6.52995e+03 -2.17223e+06 -2.28230e+04 Step Time 1735 1735.00000 Step Time 1736 1736.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.79640e+03 1.37324e+03 1.47877e+04 4.12648e+04 6.87738e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56214e+03 1.24059e+04 1.67403e+05 1.96055e+05 -2.61704e+06 Coul. recip. Potential Pressure (bar) 6.52961e+03 -2.17230e+06 -2.28232e+04 Step Time 1737 1737.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.92042e+03 1.38231e+03 1.47841e+04 4.12629e+04 6.86846e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56251e+03 1.23400e+04 1.67404e+05 1.96109e+05 -2.61719e+06 Coul. recip. Potential Pressure (bar) 6.52694e+03 -2.17233e+06 -2.28246e+04 Step Time 1738 1738.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.78299e+03 1.37053e+03 1.47833e+04 4.12629e+04 6.87163e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56257e+03 1.24273e+04 1.67404e+05 1.96116e+05 -2.61721e+06 Coul. recip. Potential Pressure (bar) 6.52645e+03 -2.17242e+06 -2.28248e+04 Step Time 1739 1739.00000 Step Time 1740 1740.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.84138e+03 1.37525e+03 1.47822e+04 4.12620e+04 6.86752e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56268e+03 1.23666e+04 1.67404e+05 1.96133e+05 -2.61726e+06 Coul. recip. Potential Pressure (bar) 6.52570e+03 -2.17244e+06 -2.28252e+04 Step Time 1741 1741.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.77845e+03 1.37070e+03 1.47812e+04 4.12617e+04 6.86905e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56280e+03 1.24416e+04 1.67404e+05 1.96146e+05 -2.61730e+06 Coul. recip. Potential Pressure (bar) 6.52491e+03 -2.17246e+06 -2.28257e+04 Step Time 1742 1742.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.86590e+03 1.37884e+03 1.47800e+04 4.12607e+04 6.86351e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56290e+03 1.23530e+04 1.67404e+05 1.96165e+05 -2.61735e+06 Coul. recip. Potential Pressure (bar) 6.52410e+03 -2.17249e+06 -2.28261e+04 Step Time 1743 1743.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.77869e+03 1.37243e+03 1.47789e+04 4.12607e+04 6.86673e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56302e+03 1.24627e+04 1.67404e+05 1.96177e+05 -2.61739e+06 Coul. recip. Potential Pressure (bar) 6.52334e+03 -2.17251e+06 -2.28265e+04 Step Time 1744 1744.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.90930e+03 1.38548e+03 1.47779e+04 4.12595e+04 6.85949e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56313e+03 1.23351e+04 1.67405e+05 1.96197e+05 -2.61744e+06 Coul. recip. Potential Pressure (bar) 6.52252e+03 -2.17252e+06 -2.28269e+04 Step Time 1745 1745.00000 Step Time 1746 1746.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.79013e+03 1.37377e+03 1.47773e+04 4.12594e+04 6.86196e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56319e+03 1.24003e+04 1.67405e+05 1.96202e+05 -2.61746e+06 Coul. recip. Potential Pressure (bar) 6.52210e+03 -2.17260e+06 -2.28271e+04 Step Time 1747 1747.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.93136e+03 1.38066e+03 1.47716e+04 4.12564e+04 6.85045e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56378e+03 1.23381e+04 1.67407e+05 1.96286e+05 -2.61770e+06 Coul. recip. Potential Pressure (bar) 6.51791e+03 -2.17268e+06 -2.28293e+04 Step Time 1748 1748.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.77198e+03 1.36846e+03 1.47709e+04 4.12562e+04 6.85395e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56385e+03 1.24259e+04 1.67407e+05 1.96293e+05 -2.61772e+06 Coul. recip. Potential Pressure (bar) 6.51743e+03 -2.17279e+06 -2.28296e+04 Step Time 1749 1749.00000 Step Time 1750 1750.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.84338e+03 1.37496e+03 1.47697e+04 4.12551e+04 6.84969e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56398e+03 1.23599e+04 1.67407e+05 1.96313e+05 -2.61777e+06 Coul. recip. Potential Pressure (bar) 6.51651e+03 -2.17281e+06 -2.28301e+04 Step Time 1751 1751.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.76759e+03 1.37027e+03 1.47687e+04 4.12549e+04 6.85181e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56409e+03 1.24382e+04 1.67407e+05 1.96325e+05 -2.61781e+06 Coul. recip. Potential Pressure (bar) 6.51584e+03 -2.17284e+06 -2.28305e+04 Step Time 1752 1752.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.87138e+03 1.37990e+03 1.47676e+04 4.12538e+04 6.84597e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56421e+03 1.23458e+04 1.67408e+05 1.96345e+05 -2.61786e+06 Coul. recip. Potential Pressure (bar) 6.51491e+03 -2.17286e+06 -2.28309e+04 Step Time 1753 1753.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.76758e+03 1.37272e+03 1.47666e+04 4.12537e+04 6.84986e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56432e+03 1.24598e+04 1.67407e+05 1.96356e+05 -2.61790e+06 Coul. recip. Potential Pressure (bar) 6.51424e+03 -2.17288e+06 -2.28313e+04 Step Time 1754 1754.00000 Step Time 1755 1755.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.79700e+03 1.37420e+03 1.47660e+04 4.12529e+04 6.84596e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56438e+03 1.23826e+04 1.67408e+05 1.96366e+05 -2.61792e+06 Coul. recip. Potential Pressure (bar) 6.51382e+03 -2.17294e+06 -2.28315e+04 Step Time 1756 1756.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.76540e+03 1.36885e+03 1.47622e+04 4.12513e+04 6.84487e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56480e+03 1.24923e+04 1.67409e+05 1.96420e+05 -2.61809e+06 Coul. recip. Potential Pressure (bar) 6.51090e+03 -2.17299e+06 -2.28330e+04 Step Time 1757 1757.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.81592e+03 1.37578e+03 1.47615e+04 4.12502e+04 6.83927e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56487e+03 1.23670e+04 1.67409e+05 1.96434e+05 -2.61812e+06 Coul. recip. Potential Pressure (bar) 6.51037e+03 -2.17307e+06 -2.28333e+04 Step Time 1758 1758.00000 Step Time 1759 1759.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.76114e+03 1.37016e+03 1.47605e+04 4.12498e+04 6.84091e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56499e+03 1.24304e+04 1.67409e+05 1.96447e+05 -2.61816e+06 Coul. recip. Potential Pressure (bar) 6.50961e+03 -2.17310e+06 -2.28337e+04 Step Time 1760 1760.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.83238e+03 1.37751e+03 1.47594e+04 4.12488e+04 6.83641e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56510e+03 1.23575e+04 1.67410e+05 1.96465e+05 -2.61821e+06 Coul. recip. Potential Pressure (bar) 6.50879e+03 -2.17313e+06 -2.28341e+04 Step Time 1761 1761.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.75820e+03 1.37085e+03 1.47584e+04 4.12486e+04 6.83900e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56521e+03 1.24463e+04 1.67410e+05 1.96477e+05 -2.61824e+06 Coul. recip. Potential Pressure (bar) 6.50804e+03 -2.17315e+06 -2.28345e+04 Step Time 1762 1762.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.86323e+03 1.38181e+03 1.47574e+04 4.12474e+04 6.83327e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56533e+03 1.23429e+04 1.67410e+05 1.96497e+05 -2.61829e+06 Coul. recip. Potential Pressure (bar) 6.50724e+03 -2.17317e+06 -2.28350e+04 Step Time 1763 1763.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.76217e+03 1.37340e+03 1.47564e+04 4.12474e+04 6.83752e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56544e+03 1.24707e+04 1.67410e+05 1.96508e+05 -2.61833e+06 Coul. recip. Potential Pressure (bar) 6.50654e+03 -2.17318e+06 -2.28354e+04 Step Time 1764 1764.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.91875e+03 1.39032e+03 1.47554e+04 4.12460e+04 6.82983e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56555e+03 1.23233e+04 1.67411e+05 1.96528e+05 -2.61838e+06 Coul. recip. Potential Pressure (bar) 6.50568e+03 -2.17319e+06 -2.28358e+04 Step Time 1765 1765.00000 Step Time 1766 1766.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.77023e+03 1.37500e+03 1.47549e+04 4.12460e+04 6.83294e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56561e+03 1.23963e+04 1.67411e+05 1.96533e+05 -2.61840e+06 Coul. recip. Potential Pressure (bar) 6.50529e+03 -2.17329e+06 -2.28360e+04 Step Time 1767 1767.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.94277e+03 1.38096e+03 1.47488e+04 4.12423e+04 6.82245e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56630e+03 1.23333e+04 1.67413e+05 1.96627e+05 -2.61867e+06 Coul. recip. Potential Pressure (bar) 6.50057e+03 -2.17337e+06 -2.28385e+04 Step Time 1768 1768.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.74903e+03 1.36663e+03 1.47481e+04 4.12419e+04 6.82674e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56636e+03 1.24300e+04 1.67412e+05 1.96633e+05 -2.61869e+06 Coul. recip. Potential Pressure (bar) 6.50014e+03 -2.17350e+06 -2.28387e+04 Step Time 1769 1769.00000 Step Time 1770 1770.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.83656e+03 1.37512e+03 1.47468e+04 4.12406e+04 6.82253e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56649e+03 1.23520e+04 1.67412e+05 1.96654e+05 -2.61875e+06 Coul. recip. Potential Pressure (bar) 6.49922e+03 -2.17351e+06 -2.28392e+04 Step Time 1771 1771.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.74659e+03 1.37023e+03 1.47460e+04 4.12404e+04 6.82566e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56659e+03 1.24421e+04 1.67413e+05 1.96665e+05 -2.61878e+06 Coul. recip. Potential Pressure (bar) 6.49855e+03 -2.17354e+06 -2.28396e+04 Step Time 1772 1772.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.87137e+03 1.38194e+03 1.47449e+04 4.12392e+04 6.81952e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56672e+03 1.23363e+04 1.67413e+05 1.96686e+05 -2.61884e+06 Coul. recip. Potential Pressure (bar) 6.49767e+03 -2.17355e+06 -2.28400e+04 Step Time 1773 1773.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.75011e+03 1.37403e+03 1.47439e+04 4.12391e+04 6.82465e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56683e+03 1.24671e+04 1.67413e+05 1.96695e+05 -2.61887e+06 Coul. recip. Potential Pressure (bar) 6.49696e+03 -2.17358e+06 -2.28404e+04 Step Time 1774 1774.00000 Step Time 1775 1775.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.77941e+03 1.37509e+03 1.47434e+04 4.12383e+04 6.82041e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56689e+03 1.23771e+04 1.67413e+05 1.96707e+05 -2.61890e+06 Coul. recip. Potential Pressure (bar) 6.49654e+03 -2.17365e+06 -2.28406e+04 Step Time 1776 1776.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.75171e+03 1.36968e+03 1.47401e+04 4.12368e+04 6.82189e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56727e+03 1.25070e+04 1.67414e+05 1.96756e+05 -2.61904e+06 Coul. recip. Potential Pressure (bar) 6.49385e+03 -2.17366e+06 -2.28420e+04 Step Time 1777 1777.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.80405e+03 1.37745e+03 1.47394e+04 4.12355e+04 6.81574e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56734e+03 1.23591e+04 1.67414e+05 1.96770e+05 -2.61908e+06 Coul. recip. Potential Pressure (bar) 6.49329e+03 -2.17377e+06 -2.28423e+04 Step Time 1778 1778.00000 Step Time 1779 1779.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.74017e+03 1.37068e+03 1.47384e+04 4.12352e+04 6.81828e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56745e+03 1.24325e+04 1.67415e+05 1.96782e+05 -2.61912e+06 Coul. recip. Potential Pressure (bar) 6.49259e+03 -2.17380e+06 -2.28427e+04 Step Time 1780 1780.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.82468e+03 1.37942e+03 1.47374e+04 4.12341e+04 6.81362e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56757e+03 1.23490e+04 1.67415e+05 1.96800e+05 -2.61916e+06 Coul. recip. Potential Pressure (bar) 6.49181e+03 -2.17381e+06 -2.28431e+04 Step Time 1781 1781.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.73908e+03 1.37163e+03 1.47365e+04 4.12339e+04 6.81731e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56768e+03 1.24513e+04 1.67415e+05 1.96812e+05 -2.61920e+06 Coul. recip. Potential Pressure (bar) 6.49105e+03 -2.17384e+06 -2.28435e+04 Step Time 1782 1782.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.86386e+03 1.38483e+03 1.47355e+04 4.12327e+04 6.81125e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56778e+03 1.23329e+04 1.67416e+05 1.96832e+05 -2.61925e+06 Coul. recip. Potential Pressure (bar) 6.49027e+03 -2.17385e+06 -2.28439e+04 Step Time 1783 1783.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.74819e+03 1.37524e+03 1.47345e+04 4.12327e+04 6.81687e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56789e+03 1.24801e+04 1.67415e+05 1.96842e+05 -2.61929e+06 Coul. recip. Potential Pressure (bar) 6.48951e+03 -2.17386e+06 -2.28443e+04 Step Time 1784 1784.00000 Step Time 1785 1785.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.76646e+03 1.37601e+03 1.47340e+04 4.12319e+04 6.81250e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56795e+03 1.23781e+04 1.67416e+05 1.96853e+05 -2.61931e+06 Coul. recip. Potential Pressure (bar) 6.48907e+03 -2.17396e+06 -2.28445e+04 Step Time 1786 1786.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.74725e+03 1.36536e+03 1.47288e+04 4.12294e+04 6.81385e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56853e+03 1.25424e+04 1.67417e+05 1.96929e+05 -2.61954e+06 Coul. recip. Potential Pressure (bar) 6.48499e+03 -2.17399e+06 -2.28467e+04 Step Time 1787 1787.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.78724e+03 1.37533e+03 1.47282e+04 4.12279e+04 6.80740e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56859e+03 1.23631e+04 1.67417e+05 1.96944e+05 -2.61957e+06 Coul. recip. Potential Pressure (bar) 6.48448e+03 -2.17413e+06 -2.28469e+04 Step Time 1788 1788.00000 Step Time 1789 1789.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.72894e+03 1.36939e+03 1.47271e+04 4.12275e+04 6.81030e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56872e+03 1.24451e+04 1.67417e+05 1.96959e+05 -2.61962e+06 Coul. recip. Potential Pressure (bar) 6.48361e+03 -2.17415e+06 -2.28474e+04 Step Time 1790 1790.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.81052e+03 1.37903e+03 1.47263e+04 4.12264e+04 6.80562e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56882e+03 1.23492e+04 1.67418e+05 1.96976e+05 -2.61966e+06 Coul. recip. Potential Pressure (bar) 6.48291e+03 -2.17418e+06 -2.28478e+04 Step Time 1791 1791.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.73172e+03 1.37167e+03 1.47252e+04 4.12263e+04 6.80969e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56893e+03 1.24654e+04 1.67418e+05 1.96989e+05 -2.61971e+06 Coul. recip. Potential Pressure (bar) 6.48210e+03 -2.17419e+06 -2.28482e+04 Step Time 1792 1792.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.85226e+03 1.38560e+03 1.47243e+04 4.12250e+04 6.80343e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56903e+03 1.23311e+04 1.67418e+05 1.97007e+05 -2.61975e+06 Coul. recip. Potential Pressure (bar) 6.48133e+03 -2.17421e+06 -2.28486e+04 Step Time 1793 1793.00000 Step Time 1794 1794.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.73826e+03 1.37347e+03 1.47238e+04 4.12250e+04 6.80646e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56909e+03 1.23989e+04 1.67418e+05 1.97013e+05 -2.61977e+06 Coul. recip. Potential Pressure (bar) 6.48093e+03 -2.17429e+06 -2.28488e+04 Step Time 1795 1795.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.87546e+03 1.38301e+03 1.47206e+04 4.12228e+04 6.80082e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56944e+03 1.23308e+04 1.67420e+05 1.97067e+05 -2.61992e+06 Coul. recip. Potential Pressure (bar) 6.47827e+03 -2.17431e+06 -2.28502e+04 Step Time 1796 1796.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.72444e+03 1.37012e+03 1.47200e+04 4.12227e+04 6.80495e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56951e+03 1.24227e+04 1.67419e+05 1.97073e+05 -2.61995e+06 Coul. recip. Potential Pressure (bar) 6.47783e+03 -2.17440e+06 -2.28505e+04 Step Time 1797 1797.00000 Step Time 1798 1798.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.78826e+03 1.37532e+03 1.47191e+04 4.12217e+04 6.80174e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56961e+03 1.23578e+04 1.67420e+05 1.97091e+05 -2.61999e+06 Coul. recip. Potential Pressure (bar) 6.47702e+03 -2.17443e+06 -2.28509e+04 Step Time 1799 1799.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.72059e+03 1.37056e+03 1.47181e+04 4.12214e+04 6.80471e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56972e+03 1.24378e+04 1.67420e+05 1.97103e+05 -2.62003e+06 Coul. recip. Potential Pressure (bar) 6.47629e+03 -2.17445e+06 -2.28513e+04 Step Time 1800 1800.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.81592e+03 1.37947e+03 1.47172e+04 4.12204e+04 6.80000e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56982e+03 1.23434e+04 1.67420e+05 1.97122e+05 -2.62008e+06 Coul. recip. Potential Pressure (bar) 6.47549e+03 -2.17447e+06 -2.28517e+04 Step Time 1801 1801.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.72240e+03 1.37270e+03 1.47162e+04 4.12203e+04 6.80465e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.56992e+03 1.24604e+04 1.67420e+05 1.97133e+05 -2.62012e+06 Coul. recip. Potential Pressure (bar) 6.47480e+03 -2.17449e+06 -2.28521e+04 Step Time 1802 1802.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.86487e+03 1.38702e+03 1.47153e+04 4.12191e+04 6.79812e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57002e+03 1.23245e+04 1.67420e+05 1.97153e+05 -2.62016e+06 Coul. recip. Potential Pressure (bar) 6.47399e+03 -2.17449e+06 -2.28525e+04 Step Time 1803 1803.00000 Step Time 1804 1804.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.73289e+03 1.37397e+03 1.47148e+04 4.12190e+04 6.80143e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57007e+03 1.23931e+04 1.67420e+05 1.97158e+05 -2.62018e+06 Coul. recip. Potential Pressure (bar) 6.47363e+03 -2.17459e+06 -2.28527e+04 Step Time 1805 1805.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.88915e+03 1.38070e+03 1.47097e+04 4.12159e+04 6.79515e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57065e+03 1.23301e+04 1.67422e+05 1.97245e+05 -2.62043e+06 Coul. recip. Potential Pressure (bar) 6.46928e+03 -2.17466e+06 -2.28550e+04 Step Time 1806 1806.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.71359e+03 1.36743e+03 1.47090e+04 4.12156e+04 6.79953e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57070e+03 1.24221e+04 1.67422e+05 1.97251e+05 -2.62045e+06 Coul. recip. Potential Pressure (bar) 6.46883e+03 -2.17477e+06 -2.28552e+04 Step Time 1807 1807.00000 Step Time 1808 1808.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.79249e+03 1.37484e+03 1.47079e+04 4.12144e+04 6.79640e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57081e+03 1.23509e+04 1.67422e+05 1.97272e+05 -2.62050e+06 Coul. recip. Potential Pressure (bar) 6.46793e+03 -2.17479e+06 -2.28557e+04 Step Time 1809 1809.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.71011e+03 1.36999e+03 1.47071e+04 4.12143e+04 6.79981e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57090e+03 1.24345e+04 1.67422e+05 1.97282e+05 -2.62054e+06 Coul. recip. Potential Pressure (bar) 6.46727e+03 -2.17482e+06 -2.28560e+04 Step Time 1810 1810.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.82371e+03 1.38059e+03 1.47061e+04 4.12132e+04 6.79482e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57099e+03 1.23360e+04 1.67422e+05 1.97303e+05 -2.62059e+06 Coul. recip. Potential Pressure (bar) 6.46634e+03 -2.17483e+06 -2.28565e+04 Step Time 1811 1811.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.71164e+03 1.37300e+03 1.47052e+04 4.12133e+04 6.80005e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57108e+03 1.24577e+04 1.67422e+05 1.97312e+05 -2.62062e+06 Coul. recip. Potential Pressure (bar) 6.46574e+03 -2.17485e+06 -2.28569e+04 Step Time 1812 1812.00000 Step Time 1813 1813.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.74139e+03 1.37433e+03 1.47047e+04 4.12125e+04 6.79647e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57113e+03 1.23747e+04 1.67423e+05 1.97323e+05 -2.62065e+06 Coul. recip. Potential Pressure (bar) 6.46530e+03 -2.17492e+06 -2.28571e+04 Step Time 1814 1814.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.71139e+03 1.36899e+03 1.47016e+04 4.12113e+04 6.79970e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57147e+03 1.24932e+04 1.67423e+05 1.97372e+05 -2.62080e+06 Coul. recip. Potential Pressure (bar) 6.46267e+03 -2.17494e+06 -2.28585e+04 Step Time 1815 1815.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.76313e+03 1.37630e+03 1.47010e+04 4.12102e+04 6.79432e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57152e+03 1.23580e+04 1.67423e+05 1.97386e+05 -2.62083e+06 Coul. recip. Potential Pressure (bar) 6.46215e+03 -2.17504e+06 -2.28588e+04 Step Time 1816 1816.00000 Step Time 1817 1817.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.70410e+03 1.37013e+03 1.47001e+04 4.12100e+04 6.79717e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57160e+03 1.24260e+04 1.67423e+05 1.97398e+05 -2.62086e+06 Coul. recip. Potential Pressure (bar) 6.46146e+03 -2.17506e+06 -2.28591e+04 Step Time 1818 1818.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.78159e+03 1.37812e+03 1.46992e+04 4.12091e+04 6.79335e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57168e+03 1.23483e+04 1.67424e+05 1.97416e+05 -2.62091e+06 Coul. recip. Potential Pressure (bar) 6.46069e+03 -2.17509e+06 -2.28595e+04 Step Time 1819 1819.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.70201e+03 1.37092e+03 1.46983e+04 4.12090e+04 6.79725e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57178e+03 1.24432e+04 1.67424e+05 1.97427e+05 -2.62095e+06 Coul. recip. Potential Pressure (bar) 6.45998e+03 -2.17511e+06 -2.28599e+04 Step Time 1820 1820.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.81631e+03 1.38290e+03 1.46974e+04 4.12080e+04 6.79212e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57186e+03 1.23330e+04 1.67424e+05 1.97446e+05 -2.62100e+06 Coul. recip. Potential Pressure (bar) 6.45916e+03 -2.17512e+06 -2.28603e+04 Step Time 1821 1821.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.70821e+03 1.37392e+03 1.46965e+04 4.12081e+04 6.79786e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57195e+03 1.24696e+04 1.67424e+05 1.97457e+05 -2.62104e+06 Coul. recip. Potential Pressure (bar) 6.45841e+03 -2.17513e+06 -2.28607e+04 Step Time 1822 1822.00000 Step Time 1823 1823.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.72898e+03 1.37503e+03 1.46960e+04 4.12074e+04 6.79411e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57200e+03 1.23759e+04 1.67424e+05 1.97467e+05 -2.62106e+06 Coul. recip. Potential Pressure (bar) 6.45801e+03 -2.17522e+06 -2.28609e+04 Step Time 1824 1824.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.70560e+03 1.36498e+03 1.46909e+04 4.12056e+04 6.79788e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57247e+03 1.25250e+04 1.67426e+05 1.97545e+05 -2.62129e+06 Coul. recip. Potential Pressure (bar) 6.45387e+03 -2.17527e+06 -2.28631e+04 Step Time 1825 1825.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.74724e+03 1.37429e+03 1.46904e+04 4.12043e+04 6.79219e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57252e+03 1.23618e+04 1.67426e+05 1.97559e+05 -2.62132e+06 Coul. recip. Potential Pressure (bar) 6.45344e+03 -2.17539e+06 -2.28634e+04 Step Time 1826 1826.00000 Step Time 1827 1827.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.69253e+03 1.36890e+03 1.46894e+04 4.12041e+04 6.79546e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57264e+03 1.24376e+04 1.67426e+05 1.97574e+05 -2.62137e+06 Coul. recip. Potential Pressure (bar) 6.45257e+03 -2.17542e+06 -2.28638e+04 Step Time 1828 1828.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.76731e+03 1.37762e+03 1.46886e+04 4.12032e+04 6.79156e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57271e+03 1.23489e+04 1.67426e+05 1.97590e+05 -2.62141e+06 Coul. recip. Potential Pressure (bar) 6.45192e+03 -2.17544e+06 -2.28642e+04 Step Time 1829 1829.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.69370e+03 1.37085e+03 1.46876e+04 4.12032e+04 6.79595e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57281e+03 1.24563e+04 1.67426e+05 1.97603e+05 -2.62145e+06 Coul. recip. Potential Pressure (bar) 6.45111e+03 -2.17545e+06 -2.28646e+04 Step Time 1830 1830.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.80416e+03 1.38343e+03 1.46868e+04 4.12022e+04 6.79056e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57289e+03 1.23317e+04 1.67426e+05 1.97621e+05 -2.62149e+06 Coul. recip. Potential Pressure (bar) 6.45036e+03 -2.17548e+06 -2.28650e+04 Step Time 1831 1831.00000 Step Time 1832 1832.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.70198e+03 1.37266e+03 1.46863e+04 4.12022e+04 6.79359e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57293e+03 1.23955e+04 1.67426e+05 1.97627e+05 -2.62151e+06 Coul. recip. Potential Pressure (bar) 6.45002e+03 -2.17555e+06 -2.28652e+04 Step Time 1833 1833.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.82529e+03 1.38163e+03 1.46834e+04 4.12007e+04 6.79001e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57324e+03 1.23300e+04 1.67427e+05 1.97678e+05 -2.62165e+06 Coul. recip. Potential Pressure (bar) 6.44755e+03 -2.17558e+06 -2.28665e+04 Step Time 1834 1834.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.68896e+03 1.36995e+03 1.46828e+04 4.12006e+04 6.79421e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57330e+03 1.24168e+04 1.67427e+05 1.97684e+05 -2.62168e+06 Coul. recip. Potential Pressure (bar) 6.44713e+03 -2.17565e+06 -2.28668e+04 Step Time 1835 1835.00000 Step Time 1836 1836.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.74715e+03 1.37467e+03 1.46819e+04 4.11999e+04 6.79166e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57339e+03 1.23565e+04 1.67427e+05 1.97701e+05 -2.62172e+06 Coul. recip. Potential Pressure (bar) 6.44633e+03 -2.17568e+06 -2.28671e+04 Step Time 1837 1837.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.68460e+03 1.37014e+03 1.46810e+04 4.11998e+04 6.79485e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57349e+03 1.24309e+04 1.67427e+05 1.97713e+05 -2.62176e+06 Coul. recip. Potential Pressure (bar) 6.44564e+03 -2.17570e+06 -2.28675e+04 Step Time 1838 1838.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.77160e+03 1.37824e+03 1.46802e+04 4.11989e+04 6.79095e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57359e+03 1.23430e+04 1.67427e+05 1.97731e+05 -2.62180e+06 Coul. recip. Potential Pressure (bar) 6.44489e+03 -2.17572e+06 -2.28679e+04 Step Time 1839 1839.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.68486e+03 1.37184e+03 1.46792e+04 4.11990e+04 6.79574e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57369e+03 1.24518e+04 1.67427e+05 1.97742e+05 -2.62184e+06 Coul. recip. Potential Pressure (bar) 6.44417e+03 -2.17574e+06 -2.28683e+04 Step Time 1840 1840.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.81478e+03 1.38481e+03 1.46784e+04 4.11980e+04 6.78999e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57379e+03 1.23252e+04 1.67428e+05 1.97762e+05 -2.62189e+06 Coul. recip. Potential Pressure (bar) 6.44341e+03 -2.17575e+06 -2.28687e+04 Step Time 1841 1841.00000 Step Time 1842 1842.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.69664e+03 1.37319e+03 1.46779e+04 4.11980e+04 6.79329e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57384e+03 1.23900e+04 1.67428e+05 1.97766e+05 -2.62191e+06 Coul. recip. Potential Pressure (bar) 6.44307e+03 -2.17583e+06 -2.28689e+04 Step Time 1843 1843.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.83697e+03 1.37999e+03 1.46733e+04 4.11960e+04 6.78961e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57444e+03 1.23283e+04 1.67429e+05 1.97847e+05 -2.62213e+06 Coul. recip. Potential Pressure (bar) 6.43911e+03 -2.17590e+06 -2.28710e+04 Step Time 1844 1844.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.67884e+03 1.36786e+03 1.46728e+04 4.11959e+04 6.79378e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57450e+03 1.24155e+04 1.67429e+05 1.97853e+05 -2.62215e+06 Coul. recip. Potential Pressure (bar) 6.43874e+03 -2.17600e+06 -2.28713e+04 Step Time 1845 1845.00000 Step Time 1846 1846.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.74994e+03 1.37437e+03 1.46719e+04 4.11950e+04 6.79092e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57462e+03 1.23500e+04 1.67429e+05 1.97873e+05 -2.62221e+06 Coul. recip. Potential Pressure (bar) 6.43788e+03 -2.17602e+06 -2.28717e+04 Step Time 1847 1847.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.67454e+03 1.36969e+03 1.46711e+04 4.11950e+04 6.79431e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57472e+03 1.24277e+04 1.67429e+05 1.97883e+05 -2.62224e+06 Coul. recip. Potential Pressure (bar) 6.43725e+03 -2.17605e+06 -2.28721e+04 Step Time 1848 1848.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.77780e+03 1.37928e+03 1.46702e+04 4.11941e+04 6.78979e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57484e+03 1.23359e+04 1.67429e+05 1.97903e+05 -2.62229e+06 Coul. recip. Potential Pressure (bar) 6.43638e+03 -2.17606e+06 -2.28725e+04 Step Time 1849 1849.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.67448e+03 1.37211e+03 1.46694e+04 4.11943e+04 6.79474e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57494e+03 1.24491e+04 1.67429e+05 1.97912e+05 -2.62233e+06 Coul. recip. Potential Pressure (bar) 6.43576e+03 -2.17608e+06 -2.28729e+04 Step Time 1850 1850.00000 Step Time 1851 1851.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.70413e+03 1.37362e+03 1.46690e+04 4.11937e+04 6.79146e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57500e+03 1.23725e+04 1.67430e+05 1.97923e+05 -2.62235e+06 Coul. recip. Potential Pressure (bar) 6.43535e+03 -2.17615e+06 -2.28731e+04 Step Time 1852 1852.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.67253e+03 1.36835e+03 1.46660e+04 4.11930e+04 6.79447e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57540e+03 1.24811e+04 1.67430e+05 1.97973e+05 -2.62250e+06 Coul. recip. Potential Pressure (bar) 6.43273e+03 -2.17618e+06 -2.28745e+04 Step Time 1853 1853.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.72321e+03 1.37522e+03 1.46655e+04 4.11920e+04 6.78953e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57547e+03 1.23571e+04 1.67430e+05 1.97986e+05 -2.62253e+06 Coul. recip. Potential Pressure (bar) 6.43222e+03 -2.17626e+06 -2.28747e+04 Step Time 1854 1854.00000 Step Time 1855 1855.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.66870e+03 1.36962e+03 1.46648e+04 4.11919e+04 6.79210e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57557e+03 1.24200e+04 1.67430e+05 1.97998e+05 -2.62257e+06 Coul. recip. Potential Pressure (bar) 6.43155e+03 -2.17629e+06 -2.28751e+04 Step Time 1856 1856.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.73963e+03 1.37692e+03 1.46640e+04 4.11912e+04 6.78861e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57568e+03 1.23477e+04 1.67431e+05 1.98015e+05 -2.62261e+06 Coul. recip. Potential Pressure (bar) 6.43075e+03 -2.17631e+06 -2.28755e+04 Step Time 1857 1857.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.66584e+03 1.37028e+03 1.46631e+04 4.11913e+04 6.79215e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57579e+03 1.24358e+04 1.67431e+05 1.98027e+05 -2.62265e+06 Coul. recip. Potential Pressure (bar) 6.43012e+03 -2.17633e+06 -2.28759e+04 Step Time 1858 1858.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.77032e+03 1.38117e+03 1.46624e+04 4.11904e+04 6.78728e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57589e+03 1.23333e+04 1.67431e+05 1.98045e+05 -2.62269e+06 Coul. recip. Potential Pressure (bar) 6.42935e+03 -2.17635e+06 -2.28763e+04 Step Time 1859 1859.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.66969e+03 1.37279e+03 1.46616e+04 4.11907e+04 6.79252e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57600e+03 1.24600e+04 1.67431e+05 1.98056e+05 -2.62273e+06 Coul. recip. Potential Pressure (bar) 6.42870e+03 -2.17636e+06 -2.28767e+04 Step Time 1860 1860.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.82547e+03 1.38959e+03 1.46608e+04 4.11896e+04 6.78568e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57610e+03 1.23138e+04 1.67431e+05 1.98076e+05 -2.62278e+06 Coul. recip. Potential Pressure (bar) 6.42791e+03 -2.17636e+06 -2.28771e+04 Step Time 1861 1861.00000 Step Time 1862 1862.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.67822e+03 1.37441e+03 1.46604e+04 4.11897e+04 6.78929e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57616e+03 1.23864e+04 1.67431e+05 1.98080e+05 -2.62279e+06 Coul. recip. Potential Pressure (bar) 6.42758e+03 -2.17646e+06 -2.28773e+04 Step Time 1863 1863.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.84947e+03 1.38013e+03 1.46556e+04 4.11879e+04 6.78345e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57681e+03 1.23241e+04 1.67433e+05 1.98170e+05 -2.62305e+06 Coul. recip. Potential Pressure (bar) 6.42318e+03 -2.17652e+06 -2.28797e+04 Step Time 1864 1864.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.65741e+03 1.36600e+03 1.46552e+04 4.11878e+04 6.78801e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57687e+03 1.24200e+04 1.67432e+05 1.98176e+05 -2.62307e+06 Coul. recip. Potential Pressure (bar) 6.42279e+03 -2.17665e+06 -2.28799e+04 Step Time 1865 1865.00000 Step Time 1866 1866.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.74457e+03 1.37451e+03 1.46542e+04 4.11868e+04 6.78476e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57700e+03 1.23425e+04 1.67432e+05 1.98196e+05 -2.62312e+06 Coul. recip. Potential Pressure (bar) 6.42193e+03 -2.17667e+06 -2.28803e+04 Step Time 1867 1867.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.65504e+03 1.36964e+03 1.46535e+04 4.11869e+04 6.78847e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57709e+03 1.24320e+04 1.67432e+05 1.98206e+05 -2.62315e+06 Coul. recip. Potential Pressure (bar) 6.42133e+03 -2.17670e+06 -2.28807e+04 Step Time 1868 1868.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.77917e+03 1.38129e+03 1.46527e+04 4.11861e+04 6.78305e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57720e+03 1.23269e+04 1.67433e+05 1.98226e+05 -2.62320e+06 Coul. recip. Potential Pressure (bar) 6.42052e+03 -2.17670e+06 -2.28811e+04 Step Time 1869 1869.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.65846e+03 1.37339e+03 1.46520e+04 4.11864e+04 6.78869e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57730e+03 1.24567e+04 1.67433e+05 1.98235e+05 -2.62324e+06 Coul. recip. Potential Pressure (bar) 6.41992e+03 -2.17672e+06 -2.28815e+04 Step Time 1870 1870.00000 Step Time 1871 1871.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.68809e+03 1.37448e+03 1.46515e+04 4.11857e+04 6.78487e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57735e+03 1.23675e+04 1.67433e+05 1.98246e+05 -2.62326e+06 Coul. recip. Potential Pressure (bar) 6.41949e+03 -2.17680e+06 -2.28817e+04 Step Time 1872 1872.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.66030e+03 1.36918e+03 1.46489e+04 4.11854e+04 6.78836e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57772e+03 1.24961e+04 1.67433e+05 1.98291e+05 -2.62340e+06 Coul. recip. Potential Pressure (bar) 6.41712e+03 -2.17680e+06 -2.28830e+04 Step Time 1873 1873.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.71283e+03 1.37687e+03 1.46484e+04 4.11843e+04 6.78254e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57777e+03 1.23497e+04 1.67433e+05 1.98305e+05 -2.62343e+06 Coul. recip. Potential Pressure (bar) 6.41657e+03 -2.17690e+06 -2.28833e+04 Step Time 1874 1874.00000 Step Time 1875 1875.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.64931e+03 1.37013e+03 1.46477e+04 4.11844e+04 6.78550e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57787e+03 1.24226e+04 1.67433e+05 1.98316e+05 -2.62347e+06 Coul. recip. Potential Pressure (bar) 6.41593e+03 -2.17693e+06 -2.28836e+04 Step Time 1876 1876.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.73347e+03 1.37881e+03 1.46469e+04 4.11836e+04 6.78137e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57798e+03 1.23397e+04 1.67434e+05 1.98334e+05 -2.62351e+06 Coul. recip. Potential Pressure (bar) 6.41519e+03 -2.17694e+06 -2.28840e+04 Step Time 1877 1877.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.64826e+03 1.37105e+03 1.46462e+04 4.11838e+04 6.78548e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57808e+03 1.24412e+04 1.67434e+05 1.98345e+05 -2.62355e+06 Coul. recip. Potential Pressure (bar) 6.41453e+03 -2.17696e+06 -2.28844e+04 Step Time 1878 1878.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.77250e+03 1.38415e+03 1.46454e+04 4.11829e+04 6.77990e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57818e+03 1.23237e+04 1.67434e+05 1.98364e+05 -2.62359e+06 Coul. recip. Potential Pressure (bar) 6.41376e+03 -2.17697e+06 -2.28848e+04 Step Time 1879 1879.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.65721e+03 1.37459e+03 1.46447e+04 4.11833e+04 6.78590e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57828e+03 1.24698e+04 1.67434e+05 1.98373e+05 -2.62363e+06 Coul. recip. Potential Pressure (bar) 6.41312e+03 -2.17698e+06 -2.28852e+04 Step Time 1880 1880.00000 Step Time 1881 1881.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.67601e+03 1.37542e+03 1.46443e+04 4.11826e+04 6.78178e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57833e+03 1.23687e+04 1.67434e+05 1.98383e+05 -2.62365e+06 Coul. recip. Potential Pressure (bar) 6.41273e+03 -2.17707e+06 -2.28854e+04 Step Time 1882 1882.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.65705e+03 1.36490e+03 1.46403e+04 4.11821e+04 6.78510e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57887e+03 1.25311e+04 1.67435e+05 1.98455e+05 -2.62387e+06 Coul. recip. Potential Pressure (bar) 6.40907e+03 -2.17709e+06 -2.28874e+04 Step Time 1883 1883.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.69728e+03 1.37483e+03 1.46398e+04 4.11808e+04 6.77880e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57892e+03 1.23537e+04 1.67435e+05 1.98469e+05 -2.62389e+06 Coul. recip. Potential Pressure (bar) 6.40861e+03 -2.17723e+06 -2.28876e+04 Step Time 1884 1884.00000 Step Time 1885 1885.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.63918e+03 1.36887e+03 1.46390e+04 4.11808e+04 6.78204e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57905e+03 1.24353e+04 1.67435e+05 1.98483e+05 -2.62394e+06 Coul. recip. Potential Pressure (bar) 6.40786e+03 -2.17725e+06 -2.28881e+04 Step Time 1886 1886.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.72035e+03 1.37844e+03 1.46383e+04 4.11801e+04 6.77766e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57914e+03 1.23401e+04 1.67435e+05 1.98499e+05 -2.62397e+06 Coul. recip. Potential Pressure (bar) 6.40713e+03 -2.17728e+06 -2.28884e+04 Step Time 1887 1887.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.64200e+03 1.37109e+03 1.46375e+04 4.11803e+04 6.78204e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57925e+03 1.24554e+04 1.67435e+05 1.98511e+05 -2.62402e+06 Coul. recip. Potential Pressure (bar) 6.40642e+03 -2.17728e+06 -2.28889e+04 Step Time 1888 1888.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.76191e+03 1.38492e+03 1.46368e+04 4.11794e+04 6.77601e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57934e+03 1.23222e+04 1.67435e+05 1.98529e+05 -2.62406e+06 Coul. recip. Potential Pressure (bar) 6.40573e+03 -2.17730e+06 -2.28892e+04 Step Time 1889 1889.00000 Step Time 1890 1890.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.64895e+03 1.37290e+03 1.46364e+04 4.11795e+04 6.77907e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57940e+03 1.23896e+04 1.67435e+05 1.98534e+05 -2.62408e+06 Coul. recip. Potential Pressure (bar) 6.40542e+03 -2.17738e+06 -2.28894e+04 Step Time 1891 1891.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.78532e+03 1.38233e+03 1.46338e+04 4.11785e+04 6.77417e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57974e+03 1.23219e+04 1.67436e+05 1.98586e+05 -2.62422e+06 Coul. recip. Potential Pressure (bar) 6.40291e+03 -2.17739e+06 -2.28907e+04 Step Time 1892 1892.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.63555e+03 1.36957e+03 1.46334e+04 4.11786e+04 6.77836e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57981e+03 1.24132e+04 1.67436e+05 1.98592e+05 -2.62424e+06 Coul. recip. Potential Pressure (bar) 6.40254e+03 -2.17748e+06 -2.28910e+04 Step Time 1893 1893.00000 Step Time 1894 1894.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.69915e+03 1.37473e+03 1.46326e+04 4.11780e+04 6.77531e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.57991e+03 1.23488e+04 1.67436e+05 1.98608e+05 -2.62428e+06 Coul. recip. Potential Pressure (bar) 6.40185e+03 -2.17751e+06 -2.28914e+04 Step Time 1895 1895.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.63184e+03 1.37002e+03 1.46319e+04 4.11780e+04 6.77844e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58002e+03 1.24282e+04 1.67436e+05 1.98620e+05 -2.62432e+06 Coul. recip. Potential Pressure (bar) 6.40115e+03 -2.17753e+06 -2.28917e+04 Step Time 1896 1896.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.72669e+03 1.37886e+03 1.46311e+04 4.11773e+04 6.77383e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58012e+03 1.23345e+04 1.67436e+05 1.98638e+05 -2.62436e+06 Coul. recip. Potential Pressure (bar) 6.40041e+03 -2.17754e+06 -2.28921e+04 Step Time 1897 1897.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.63365e+03 1.37210e+03 1.46304e+04 4.11776e+04 6.77865e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58022e+03 1.24507e+04 1.67436e+05 1.98648e+05 -2.62440e+06 Coul. recip. Potential Pressure (bar) 6.39976e+03 -2.17756e+06 -2.28925e+04 Step Time 1898 1898.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.77534e+03 1.38633e+03 1.46297e+04 4.11767e+04 6.77218e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58033e+03 1.23158e+04 1.67437e+05 1.98667e+05 -2.62445e+06 Coul. recip. Potential Pressure (bar) 6.39905e+03 -2.17756e+06 -2.28929e+04 Step Time 1899 1899.00000 Step Time 1900 1900.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.64458e+03 1.37339e+03 1.46293e+04 4.11768e+04 6.77551e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58038e+03 1.23840e+04 1.67437e+05 1.98671e+05 -2.62446e+06 Coul. recip. Potential Pressure (bar) 6.39872e+03 -2.17765e+06 -2.28931e+04 Step Time 1901 1901.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.80000e+03 1.38004e+03 1.46253e+04 4.11754e+04 6.76986e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58096e+03 1.23215e+04 1.67438e+05 1.98755e+05 -2.62470e+06 Coul. recip. Potential Pressure (bar) 6.39474e+03 -2.17771e+06 -2.28953e+04 Step Time 1902 1902.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.62601e+03 1.36687e+03 1.46247e+04 4.11753e+04 6.77421e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58102e+03 1.24129e+04 1.67437e+05 1.98760e+05 -2.62472e+06 Coul. recip. Potential Pressure (bar) 6.39437e+03 -2.17783e+06 -2.28955e+04 Step Time 1903 1903.00000 Step Time 1904 1904.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.70455e+03 1.37427e+03 1.46238e+04 4.11745e+04 6.77101e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58115e+03 1.23421e+04 1.67437e+05 1.98780e+05 -2.62477e+06 Coul. recip. Potential Pressure (bar) 6.39346e+03 -2.17784e+06 -2.28959e+04 Step Time 1905 1905.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.62271e+03 1.36943e+03 1.46232e+04 4.11747e+04 6.77437e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58125e+03 1.24252e+04 1.67437e+05 1.98790e+05 -2.62480e+06 Coul. recip. Potential Pressure (bar) 6.39296e+03 -2.17787e+06 -2.28963e+04 Step Time 1906 1906.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.73568e+03 1.37997e+03 1.46224e+04 4.11739e+04 6.76937e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58136e+03 1.23274e+04 1.67438e+05 1.98809e+05 -2.62485e+06 Coul. recip. Potential Pressure (bar) 6.39210e+03 -2.17787e+06 -2.28967e+04 Step Time 1907 1907.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.62429e+03 1.37241e+03 1.46218e+04 4.11743e+04 6.77456e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58147e+03 1.24482e+04 1.67438e+05 1.98818e+05 -2.62488e+06 Coul. recip. Potential Pressure (bar) 6.39157e+03 -2.17790e+06 -2.28970e+04 Step Time 1908 1908.00000 Step Time 1909 1909.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.65425e+03 1.37377e+03 1.46214e+04 4.11737e+04 6.77097e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58152e+03 1.23659e+04 1.67438e+05 1.98828e+05 -2.62491e+06 Coul. recip. Potential Pressure (bar) 6.39114e+03 -2.17797e+06 -2.28972e+04 Step Time 1910 1910.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.62448e+03 1.36847e+03 1.46188e+04 4.11735e+04 6.77387e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58191e+03 1.24833e+04 1.67438e+05 1.98875e+05 -2.62504e+06 Coul. recip. Potential Pressure (bar) 6.38882e+03 -2.17798e+06 -2.28986e+04 Step Time 1911 1911.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.67634e+03 1.37573e+03 1.46184e+04 4.11725e+04 6.76849e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58197e+03 1.23494e+04 1.67438e+05 1.98888e+05 -2.62507e+06 Coul. recip. Potential Pressure (bar) 6.38830e+03 -2.17807e+06 -2.28988e+04 Step Time 1912 1912.00000 Step Time 1913 1913.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.61775e+03 1.36958e+03 1.46177e+04 4.11726e+04 6.77123e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58208e+03 1.24169e+04 1.67438e+05 1.98899e+05 -2.62511e+06 Coul. recip. Potential Pressure (bar) 6.38768e+03 -2.17809e+06 -2.28992e+04 Step Time 1914 1914.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.69485e+03 1.37754e+03 1.46170e+04 4.11720e+04 6.76744e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58219e+03 1.23398e+04 1.67439e+05 1.98916e+05 -2.62515e+06 Coul. recip. Potential Pressure (bar) 6.38696e+03 -2.17811e+06 -2.28996e+04 Step Time 1915 1915.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.61582e+03 1.37036e+03 1.46163e+04 4.11722e+04 6.77120e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58230e+03 1.24339e+04 1.67438e+05 1.98927e+05 -2.62519e+06 Coul. recip. Potential Pressure (bar) 6.38633e+03 -2.17813e+06 -2.28999e+04 Step Time 1916 1916.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.72949e+03 1.38226e+03 1.46156e+04 4.11714e+04 6.76597e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58241e+03 1.23246e+04 1.67439e+05 1.98945e+05 -2.62523e+06 Coul. recip. Potential Pressure (bar) 6.38558e+03 -2.17814e+06 -2.29003e+04 Step Time 1917 1917.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.62201e+03 1.37331e+03 1.46149e+04 4.11718e+04 6.77153e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58252e+03 1.24602e+04 1.67439e+05 1.98954e+05 -2.62527e+06 Coul. recip. Potential Pressure (bar) 6.38499e+03 -2.17815e+06 -2.29007e+04 Step Time 1918 1918.00000 Step Time 1919 1919.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.64317e+03 1.37446e+03 1.46145e+04 4.11711e+04 6.76769e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58258e+03 1.23672e+04 1.67439e+05 1.98965e+05 -2.62529e+06 Coul. recip. Potential Pressure (bar) 6.38462e+03 -2.17824e+06 -2.29009e+04 Step Time 1920 1920.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.62012e+03 1.36455e+03 1.46107e+04 4.11707e+04 6.77050e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58321e+03 1.25150e+04 1.67440e+05 1.99038e+05 -2.62551e+06 Coul. recip. Potential Pressure (bar) 6.38092e+03 -2.17827e+06 -2.29029e+04 Step Time 1921 1921.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.66210e+03 1.37377e+03 1.46103e+04 4.11696e+04 6.76472e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58328e+03 1.23533e+04 1.67440e+05 1.99051e+05 -2.62553e+06 Coul. recip. Potential Pressure (bar) 6.38050e+03 -2.17840e+06 -2.29032e+04 Step Time 1922 1922.00000 Step Time 1923 1923.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.60776e+03 1.36840e+03 1.46094e+04 4.11696e+04 6.76775e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58343e+03 1.24286e+04 1.67439e+05 1.99065e+05 -2.62558e+06 Coul. recip. Potential Pressure (bar) 6.37969e+03 -2.17842e+06 -2.29036e+04 Step Time 1924 1924.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.68222e+03 1.37705e+03 1.46088e+04 4.11690e+04 6.76361e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58353e+03 1.23406e+04 1.67440e+05 1.99080e+05 -2.62561e+06 Coul. recip. Potential Pressure (bar) 6.37903e+03 -2.17845e+06 -2.29039e+04 Step Time 1925 1925.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.60908e+03 1.37030e+03 1.46080e+04 4.11692e+04 6.76761e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58367e+03 1.24472e+04 1.67440e+05 1.99093e+05 -2.62566e+06 Coul. recip. Potential Pressure (bar) 6.37836e+03 -2.17845e+06 -2.29044e+04 Step Time 1926 1926.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.71897e+03 1.38278e+03 1.46074e+04 4.11684e+04 6.76204e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58378e+03 1.23235e+04 1.67440e+05 1.99110e+05 -2.62570e+06 Coul. recip. Potential Pressure (bar) 6.37768e+03 -2.17848e+06 -2.29047e+04 Step Time 1927 1927.00000 Step Time 1928 1928.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.61776e+03 1.37211e+03 1.46070e+04 4.11685e+04 6.76492e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58385e+03 1.23870e+04 1.67440e+05 1.99115e+05 -2.62572e+06 Coul. recip. Potential Pressure (bar) 6.37734e+03 -2.17854e+06 -2.29049e+04 Step Time 1929 1929.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.74054e+03 1.38100e+03 1.46047e+04 4.11676e+04 6.76039e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58428e+03 1.23219e+04 1.67441e+05 1.99164e+05 -2.62585e+06 Coul. recip. Potential Pressure (bar) 6.37509e+03 -2.17856e+06 -2.29061e+04 Step Time 1930 1930.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.60538e+03 1.36942e+03 1.46043e+04 4.11677e+04 6.76437e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58436e+03 1.24082e+04 1.67440e+05 1.99169e+05 -2.62587e+06 Coul. recip. Potential Pressure (bar) 6.37473e+03 -2.17864e+06 -2.29064e+04 Step Time 1931 1931.00000 Step Time 1932 1932.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.66335e+03 1.37413e+03 1.46037e+04 4.11672e+04 6.76149e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58449e+03 1.23483e+04 1.67440e+05 1.99185e+05 -2.62591e+06 Coul. recip. Potential Pressure (bar) 6.37405e+03 -2.17866e+06 -2.29067e+04 Step Time 1933 1933.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.60127e+03 1.36959e+03 1.46029e+04 4.11672e+04 6.76441e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58463e+03 1.24223e+04 1.67440e+05 1.99197e+05 -2.62595e+06 Coul. recip. Potential Pressure (bar) 6.37337e+03 -2.17868e+06 -2.29071e+04 Step Time 1934 1934.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.68784e+03 1.37765e+03 1.46023e+04 4.11666e+04 6.76020e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58476e+03 1.23349e+04 1.67441e+05 1.99214e+05 -2.62599e+06 Coul. recip. Potential Pressure (bar) 6.37269e+03 -2.17870e+06 -2.29075e+04 Step Time 1935 1935.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.60168e+03 1.37125e+03 1.46016e+04 4.11669e+04 6.76457e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58490e+03 1.24430e+04 1.67441e+05 1.99225e+05 -2.62603e+06 Coul. recip. Potential Pressure (bar) 6.37204e+03 -2.17871e+06 -2.29079e+04 Step Time 1936 1936.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.73092e+03 1.38416e+03 1.46009e+04 4.11660e+04 6.75861e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58504e+03 1.23172e+04 1.67441e+05 1.99243e+05 -2.62607e+06 Coul. recip. Potential Pressure (bar) 6.37136e+03 -2.17873e+06 -2.29082e+04 Step Time 1937 1937.00000 Step Time 1938 1938.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.61392e+03 1.37263e+03 1.46006e+04 4.11662e+04 6.76172e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58511e+03 1.23817e+04 1.67441e+05 1.99248e+05 -2.62609e+06 Coul. recip. Potential Pressure (bar) 6.37100e+03 -2.17880e+06 -2.29084e+04 Step Time 1939 1939.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.75364e+03 1.37937e+03 1.45970e+04 4.11650e+04 6.75648e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58587e+03 1.23205e+04 1.67442e+05 1.99324e+05 -2.62630e+06 Coul. recip. Potential Pressure (bar) 6.36742e+03 -2.17886e+06 -2.29104e+04 Step Time 1940 1940.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59708e+03 1.36737e+03 1.45966e+04 4.11650e+04 6.76057e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58598e+03 1.24072e+04 1.67441e+05 1.99329e+05 -2.62632e+06 Coul. recip. Potential Pressure (bar) 6.36704e+03 -2.17896e+06 -2.29106e+04 Step Time 1941 1941.00000 Step Time 1942 1942.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.66791e+03 1.37383e+03 1.45958e+04 4.11643e+04 6.75764e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58616e+03 1.23421e+04 1.67442e+05 1.99348e+05 -2.62637e+06 Coul. recip. Potential Pressure (bar) 6.36622e+03 -2.17898e+06 -2.29111e+04 Step Time 1943 1943.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59314e+03 1.36917e+03 1.45952e+04 4.11644e+04 6.76077e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58630e+03 1.24193e+04 1.67442e+05 1.99358e+05 -2.62640e+06 Coul. recip. Potential Pressure (bar) 6.36566e+03 -2.17900e+06 -2.29114e+04 Step Time 1944 1944.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.69582e+03 1.37869e+03 1.45945e+04 4.11638e+04 6.75617e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58647e+03 1.23282e+04 1.67442e+05 1.99377e+05 -2.62645e+06 Coul. recip. Potential Pressure (bar) 6.36489e+03 -2.17901e+06 -2.29118e+04 Step Time 1945 1945.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59326e+03 1.37155e+03 1.45939e+04 4.11641e+04 6.76097e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58662e+03 1.24406e+04 1.67442e+05 1.99386e+05 -2.62648e+06 Coul. recip. Potential Pressure (bar) 6.36437e+03 -2.17904e+06 -2.29122e+04 Step Time 1946 1946.00000 Step Time 1947 1947.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.62306e+03 1.37307e+03 1.45935e+04 4.11635e+04 6.75766e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58671e+03 1.23646e+04 1.67442e+05 1.99396e+05 -2.62650e+06 Coul. recip. Potential Pressure (bar) 6.36394e+03 -2.17909e+06 -2.29124e+04 Step Time 1948 1948.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59198e+03 1.36785e+03 1.45911e+04 4.11633e+04 6.76043e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58730e+03 1.24722e+04 1.67442e+05 1.99443e+05 -2.62664e+06 Coul. recip. Potential Pressure (bar) 6.36162e+03 -2.17912e+06 -2.29137e+04 Step Time 1949 1949.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.64267e+03 1.37468e+03 1.45907e+04 4.11625e+04 6.75552e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58741e+03 1.23494e+04 1.67442e+05 1.99456e+05 -2.62667e+06 Coul. recip. Potential Pressure (bar) 6.36111e+03 -2.17920e+06 -2.29139e+04 Step Time 1950 1950.00000 Step Time 1951 1951.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.58874e+03 1.36911e+03 1.45900e+04 4.11626e+04 6.75802e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58758e+03 1.24118e+04 1.67442e+05 1.99467e+05 -2.62671e+06 Coul. recip. Potential Pressure (bar) 6.36048e+03 -2.17923e+06 -2.29143e+04 Step Time 1952 1952.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.65930e+03 1.37637e+03 1.45894e+04 4.11620e+04 6.75450e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58774e+03 1.23400e+04 1.67443e+05 1.99484e+05 -2.62675e+06 Coul. recip. Potential Pressure (bar) 6.35980e+03 -2.17925e+06 -2.29147e+04 Step Time 1953 1953.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.58608e+03 1.36975e+03 1.45887e+04 4.11622e+04 6.75807e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58792e+03 1.24275e+04 1.67442e+05 1.99494e+05 -2.62679e+06 Coul. recip. Potential Pressure (bar) 6.35918e+03 -2.17927e+06 -2.29150e+04 Step Time 1954 1954.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.68998e+03 1.38055e+03 1.45881e+04 4.11615e+04 6.75324e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58808e+03 1.23257e+04 1.67443e+05 1.99512e+05 -2.62683e+06 Coul. recip. Potential Pressure (bar) 6.35845e+03 -2.17928e+06 -2.29154e+04 Step Time 1955 1955.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59008e+03 1.37221e+03 1.45874e+04 4.11619e+04 6.75834e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58826e+03 1.24516e+04 1.67443e+05 1.99521e+05 -2.62686e+06 Coul. recip. Potential Pressure (bar) 6.35786e+03 -2.17929e+06 -2.29158e+04 Step Time 1956 1956.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.74484e+03 1.38889e+03 1.45868e+04 4.11609e+04 6.75153e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58842e+03 1.23064e+04 1.67443e+05 1.99541e+05 -2.62691e+06 Coul. recip. Potential Pressure (bar) 6.35713e+03 -2.17929e+06 -2.29161e+04 Step Time 1957 1957.00000 Step Time 1958 1958.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59908e+03 1.37384e+03 1.45864e+04 4.11611e+04 6.75513e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58852e+03 1.23786e+04 1.67443e+05 1.99544e+05 -2.62692e+06 Coul. recip. Potential Pressure (bar) 6.35683e+03 -2.17939e+06 -2.29163e+04 Step Time 1959 1959.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.76969e+03 1.37957e+03 1.45825e+04 4.11600e+04 6.74936e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58960e+03 1.23166e+04 1.67444e+05 1.99630e+05 -2.62716e+06 Coul. recip. Potential Pressure (bar) 6.35278e+03 -2.17944e+06 -2.29186e+04 Step Time 1960 1960.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57942e+03 1.36554e+03 1.45821e+04 4.11600e+04 6.75386e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58970e+03 1.24120e+04 1.67443e+05 1.99636e+05 -2.62718e+06 Coul. recip. Potential Pressure (bar) 6.35244e+03 -2.17956e+06 -2.29188e+04 Step Time 1961 1961.00000 Step Time 1962 1962.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.66607e+03 1.37399e+03 1.45813e+04 4.11591e+04 6.75052e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.58990e+03 1.23350e+04 1.67444e+05 1.99655e+05 -2.62723e+06 Coul. recip. Potential Pressure (bar) 6.35164e+03 -2.17958e+06 -2.29192e+04 Step Time 1963 1963.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57728e+03 1.36913e+03 1.45808e+04 4.11593e+04 6.75426e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59005e+03 1.24239e+04 1.67443e+05 1.99664e+05 -2.62726e+06 Coul. recip. Potential Pressure (bar) 6.35110e+03 -2.17960e+06 -2.29196e+04 Step Time 1964 1964.00000 Step Time 1965 1965.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.60927e+03 1.37116e+03 1.45804e+04 4.11589e+04 6.75149e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59014e+03 1.23649e+04 1.67444e+05 1.99674e+05 -2.62728e+06 Coul. recip. Potential Pressure (bar) 6.35072e+03 -2.17965e+06 -2.29198e+04 Step Time 1966 1966.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57401e+03 1.36850e+03 1.45786e+04 4.11587e+04 6.75336e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59063e+03 1.24423e+04 1.67444e+05 1.99710e+05 -2.62739e+06 Coul. recip. Potential Pressure (bar) 6.34889e+03 -2.17968e+06 -2.29208e+04 Step Time 1967 1967.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.62406e+03 1.37363e+03 1.45781e+04 4.11581e+04 6.74936e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59073e+03 1.23517e+04 1.67444e+05 1.99722e+05 -2.62742e+06 Coul. recip. Potential Pressure (bar) 6.34836e+03 -2.17973e+06 -2.29210e+04 Step Time 1968 1968.00000 Step Time 1969 1969.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57850e+03 1.36913e+03 1.45776e+04 4.11581e+04 6.75122e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59087e+03 1.24004e+04 1.67444e+05 1.99733e+05 -2.62745e+06 Coul. recip. Potential Pressure (bar) 6.34781e+03 -2.17976e+06 -2.29214e+04 Step Time 1970 1970.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.63651e+03 1.37463e+03 1.45769e+04 4.11576e+04 6.74824e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59106e+03 1.23441e+04 1.67444e+05 1.99750e+05 -2.62750e+06 Coul. recip. Potential Pressure (bar) 6.34710e+03 -2.17978e+06 -2.29218e+04 Step Time 1971 1971.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57371e+03 1.36913e+03 1.45763e+04 4.11577e+04 6.75093e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59121e+03 1.24127e+04 1.67444e+05 1.99760e+05 -2.62753e+06 Coul. recip. Potential Pressure (bar) 6.34651e+03 -2.17980e+06 -2.29221e+04 Step Time 1972 1972.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.65898e+03 1.37750e+03 1.45756e+04 4.11571e+04 6.74687e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59138e+03 1.23324e+04 1.67444e+05 1.99778e+05 -2.62758e+06 Coul. recip. Potential Pressure (bar) 6.34580e+03 -2.17982e+06 -2.29225e+04 Step Time 1973 1973.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57197e+03 1.37032e+03 1.45750e+04 4.11574e+04 6.75080e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59153e+03 1.24312e+04 1.67444e+05 1.99788e+05 -2.62761e+06 Coul. recip. Potential Pressure (bar) 6.34519e+03 -2.17984e+06 -2.29228e+04 Step Time 1974 1974.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.69839e+03 1.38319e+03 1.45743e+04 4.11567e+04 6.74524e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59169e+03 1.23162e+04 1.67444e+05 1.99806e+05 -2.62765e+06 Coul. recip. Potential Pressure (bar) 6.34447e+03 -2.17985e+06 -2.29232e+04 Step Time 1975 1975.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.58005e+03 1.37390e+03 1.45737e+04 4.11571e+04 6.75109e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59185e+03 1.24594e+04 1.67444e+05 1.99814e+05 -2.62768e+06 Coul. recip. Potential Pressure (bar) 6.34385e+03 -2.17985e+06 -2.29236e+04 Step Time 1976 1976.00000 Step Time 1977 1977.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.60187e+03 1.37477e+03 1.45734e+04 4.11565e+04 6.74695e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59192e+03 1.23603e+04 1.67444e+05 1.99824e+05 -2.62771e+06 Coul. recip. Potential Pressure (bar) 6.34346e+03 -2.17994e+06 -2.29238e+04 Step Time 1978 1978.00000 Step Time 1979 1979.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.56521e+03 1.36735e+03 1.45719e+04 4.11564e+04 6.74842e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59228e+03 1.24266e+04 1.67445e+05 1.99853e+05 -2.62779e+06 Coul. recip. Potential Pressure (bar) 6.34203e+03 -2.17998e+06 -2.29246e+04 Step Time 1980 1980.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.61237e+03 1.37320e+03 1.45715e+04 4.11559e+04 6.74518e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59237e+03 1.23541e+04 1.67445e+05 1.99865e+05 -2.62782e+06 Coul. recip. Potential Pressure (bar) 6.34154e+03 -2.18002e+06 -2.29248e+04 Step Time 1981 1981.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.56697e+03 1.36874e+03 1.45705e+04 4.11559e+04 6.74798e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59262e+03 1.24363e+04 1.67445e+05 1.99885e+05 -2.62788e+06 Coul. recip. Potential Pressure (bar) 6.34056e+03 -2.18003e+06 -2.29254e+04 Step Time 1982 1982.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.63358e+03 1.37616e+03 1.45700e+04 4.11553e+04 6.74356e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59272e+03 1.23398e+04 1.67445e+05 1.99898e+05 -2.62791e+06 Coul. recip. Potential Pressure (bar) 6.34000e+03 -2.18007e+06 -2.29257e+04 Step Time 1983 1983.00000 Step Time 1984 1984.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57367e+03 1.36996e+03 1.45696e+04 4.11554e+04 6.74557e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59282e+03 1.23915e+04 1.67445e+05 1.99905e+05 -2.62794e+06 Coul. recip. Potential Pressure (bar) 6.33960e+03 -2.18010e+06 -2.29260e+04 Step Time 1985 1985.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.64888e+03 1.37691e+03 1.45685e+04 4.11548e+04 6.74204e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59305e+03 1.23334e+04 1.67445e+05 1.99930e+05 -2.62800e+06 Coul. recip. Potential Pressure (bar) 6.33850e+03 -2.18013e+06 -2.29266e+04 Step Time 1986 1986.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.56662e+03 1.36942e+03 1.45680e+04 4.11550e+04 6.74503e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59315e+03 1.24055e+04 1.67445e+05 1.99938e+05 -2.62803e+06 Coul. recip. Potential Pressure (bar) 6.33805e+03 -2.18016e+06 -2.29268e+04 Step Time 1987 1987.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.67811e+03 1.38044e+03 1.45672e+04 4.11543e+04 6.74049e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59334e+03 1.23211e+04 1.67445e+05 1.99960e+05 -2.62809e+06 Coul. recip. Potential Pressure (bar) 6.33711e+03 -2.18016e+06 -2.29273e+04 Step Time 1988 1988.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.56341e+03 1.37074e+03 1.45666e+04 4.11546e+04 6.74482e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59345e+03 1.24252e+04 1.67445e+05 1.99967e+05 -2.62811e+06 Coul. recip. Potential Pressure (bar) 6.33664e+03 -2.18020e+06 -2.29276e+04 Step Time 1989 1989.00000 Step Time 1990 1990.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.60262e+03 1.37356e+03 1.45662e+04 4.11541e+04 6.74164e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59354e+03 1.23554e+04 1.67445e+05 1.99978e+05 -2.62814e+06 Coul. recip. Potential Pressure (bar) 6.33617e+03 -2.18025e+06 -2.29279e+04 Step Time 1991 1991.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.56216e+03 1.36935e+03 1.45649e+04 4.11542e+04 6.74429e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59382e+03 1.24476e+04 1.67445e+05 2.00003e+05 -2.62821e+06 Coul. recip. Potential Pressure (bar) 6.33488e+03 -2.18025e+06 -2.29286e+04 Step Time 1992 1992.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.62459e+03 1.37596e+03 1.45645e+04 4.11535e+04 6.73955e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59390e+03 1.23408e+04 1.67445e+05 2.00016e+05 -2.62824e+06 Coul. recip. Potential Pressure (bar) 6.33442e+03 -2.18031e+06 -2.29288e+04 Step Time 1993 1993.00000 Step Time 1994 1994.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.56478e+03 1.36988e+03 1.45640e+04 4.11536e+04 6.74178e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59400e+03 1.23976e+04 1.67445e+05 2.00024e+05 -2.62827e+06 Coul. recip. Potential Pressure (bar) 6.33394e+03 -2.18034e+06 -2.29291e+04 Step Time 1995 1995.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.64152e+03 1.37700e+03 1.45632e+04 4.11530e+04 6.73815e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59417e+03 1.23332e+04 1.67445e+05 2.00045e+05 -2.62832e+06 Coul. recip. Potential Pressure (bar) 6.33304e+03 -2.18035e+06 -2.29296e+04 Step Time 1996 1996.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55946e+03 1.36968e+03 1.45626e+04 4.11533e+04 6.74143e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59428e+03 1.24126e+04 1.67445e+05 2.00053e+05 -2.62835e+06 Coul. recip. Potential Pressure (bar) 6.33255e+03 -2.18038e+06 -2.29299e+04 Step Time 1997 1997.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.67281e+03 1.38089e+03 1.45619e+04 4.11526e+04 6.73661e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59443e+03 1.23200e+04 1.67446e+05 2.00073e+05 -2.62840e+06 Coul. recip. Potential Pressure (bar) 6.33173e+03 -2.18038e+06 -2.29303e+04 Step Time 1998 1998.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55927e+03 1.37146e+03 1.45613e+04 4.11529e+04 6.74133e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59454e+03 1.24347e+04 1.67445e+05 2.00081e+05 -2.62843e+06 Coul. recip. Potential Pressure (bar) 6.33121e+03 -2.18042e+06 -2.29307e+04 Step Time 1999 1999.00000 Step Time 2000 2000.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59327e+03 1.37371e+03 1.45609e+04 4.11524e+04 6.73788e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59461e+03 1.23572e+04 1.67446e+05 2.00091e+05 -2.62845e+06 Coul. recip. Potential Pressure (bar) 6.33083e+03 -2.18047e+06 -2.29309e+04 Step Time 2001 2001.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55917e+03 1.36886e+03 1.45592e+04 4.11525e+04 6.74057e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59495e+03 1.24636e+04 1.67446e+05 2.00125e+05 -2.62856e+06 Coul. recip. Potential Pressure (bar) 6.32915e+03 -2.18047e+06 -2.29318e+04 Step Time 2002 2002.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.61591e+03 1.37576e+03 1.45588e+04 4.11516e+04 6.73549e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59502e+03 1.23415e+04 1.67446e+05 2.00138e+05 -2.62858e+06 Coul. recip. Potential Pressure (bar) 6.32863e+03 -2.18055e+06 -2.29321e+04 Step Time 2003 2003.00000 Step Time 2004 2004.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55633e+03 1.36951e+03 1.45583e+04 4.11518e+04 6.73790e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59513e+03 1.24048e+04 1.67446e+05 2.00147e+05 -2.62862e+06 Coul. recip. Potential Pressure (bar) 6.32811e+03 -2.18057e+06 -2.29324e+04 Step Time 2005 2005.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.63407e+03 1.37721e+03 1.45576e+04 4.11512e+04 6.73413e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59526e+03 1.23328e+04 1.67446e+05 2.00165e+05 -2.62866e+06 Coul. recip. Potential Pressure (bar) 6.32737e+03 -2.18059e+06 -2.29328e+04 Step Time 2006 2006.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55306e+03 1.36985e+03 1.45570e+04 4.11515e+04 6.73762e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59536e+03 1.24211e+04 1.67446e+05 2.00174e+05 -2.62869e+06 Coul. recip. Potential Pressure (bar) 6.32683e+03 -2.18061e+06 -2.29331e+04 Step Time 2007 2007.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.66766e+03 1.38157e+03 1.45563e+04 4.11508e+04 6.73248e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59549e+03 1.23186e+04 1.67446e+05 2.00193e+05 -2.62874e+06 Coul. recip. Potential Pressure (bar) 6.32604e+03 -2.18062e+06 -2.29335e+04 Step Time 2008 2008.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55663e+03 1.37228e+03 1.45557e+04 4.11512e+04 6.73768e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59560e+03 1.24456e+04 1.67446e+05 2.00201e+05 -2.62877e+06 Coul. recip. Potential Pressure (bar) 6.32554e+03 -2.18064e+06 -2.29339e+04 Step Time 2009 2009.00000 Step Time 2010 2010.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.58368e+03 1.37394e+03 1.45554e+04 4.11506e+04 6.73395e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59566e+03 1.23590e+04 1.67446e+05 2.00211e+05 -2.62879e+06 Coul. recip. Potential Pressure (bar) 6.32514e+03 -2.18071e+06 -2.29340e+04 Step Time 2011 2011.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55696e+03 1.36716e+03 1.45530e+04 4.11506e+04 6.73652e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59610e+03 1.24861e+04 1.67446e+05 2.00260e+05 -2.62894e+06 Coul. recip. Potential Pressure (bar) 6.32270e+03 -2.18072e+06 -2.29355e+04 Step Time 2012 2012.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.60683e+03 1.37513e+03 1.45525e+04 4.11496e+04 6.73088e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59616e+03 1.23427e+04 1.67446e+05 2.00273e+05 -2.62896e+06 Coul. recip. Potential Pressure (bar) 6.32224e+03 -2.18082e+06 -2.29357e+04 Step Time 2013 2013.00000 Step Time 2014 2014.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.54808e+03 1.36889e+03 1.45519e+04 4.11498e+04 6.73361e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59628e+03 1.24132e+04 1.67446e+05 2.00284e+05 -2.62900e+06 Coul. recip. Potential Pressure (bar) 6.32164e+03 -2.18084e+06 -2.29360e+04 Step Time 2015 2015.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.62621e+03 1.37728e+03 1.45513e+04 4.11492e+04 6.72953e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59638e+03 1.23325e+04 1.67447e+05 2.00300e+05 -2.62904e+06 Coul. recip. Potential Pressure (bar) 6.32099e+03 -2.18086e+06 -2.29364e+04 Step Time 2016 2016.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.54728e+03 1.36996e+03 1.45507e+04 4.11495e+04 6.73338e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59650e+03 1.24308e+04 1.67446e+05 2.00310e+05 -2.62908e+06 Coul. recip. Potential Pressure (bar) 6.32042e+03 -2.18087e+06 -2.29367e+04 Step Time 2017 2017.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.66229e+03 1.38232e+03 1.45500e+04 4.11487e+04 6.72789e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59660e+03 1.23169e+04 1.67447e+05 2.00328e+05 -2.62912e+06 Coul. recip. Potential Pressure (bar) 6.31968e+03 -2.18088e+06 -2.29371e+04 Step Time 2018 2018.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55551e+03 1.37327e+03 1.45494e+04 4.11492e+04 6.73348e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59671e+03 1.24581e+04 1.67446e+05 2.00336e+05 -2.62915e+06 Coul. recip. Potential Pressure (bar) 6.31918e+03 -2.18089e+06 -2.29375e+04 Step Time 2019 2019.00000 Step Time 2020 2020.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57353e+03 1.37421e+03 1.45491e+04 4.11486e+04 6.72945e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59676e+03 1.23609e+04 1.67447e+05 2.00346e+05 -2.62917e+06 Coul. recip. Potential Pressure (bar) 6.31882e+03 -2.18098e+06 -2.29376e+04 Step Time 2021 2021.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55175e+03 1.36188e+03 1.45451e+04 4.11484e+04 6.73155e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59741e+03 1.25200e+04 1.67448e+05 2.00426e+05 -2.62941e+06 Coul. recip. Potential Pressure (bar) 6.31483e+03 -2.18101e+06 -2.29399e+04 Step Time 2022 2022.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59290e+03 1.37242e+03 1.45447e+04 4.11473e+04 6.72547e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59747e+03 1.23478e+04 1.67447e+05 2.00440e+05 -2.62943e+06 Coul. recip. Potential Pressure (bar) 6.31440e+03 -2.18115e+06 -2.29401e+04 Step Time 2023 2023.00000 Step Time 2024 2024.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53960e+03 1.36749e+03 1.45440e+04 4.11473e+04 6.72836e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59760e+03 1.24248e+04 1.67447e+05 2.00453e+05 -2.62948e+06 Coul. recip. Potential Pressure (bar) 6.31366e+03 -2.18116e+06 -2.29406e+04 Step Time 2025 2025.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.61535e+03 1.37663e+03 1.45435e+04 4.11467e+04 6.72413e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59768e+03 1.23331e+04 1.67448e+05 2.00468e+05 -2.62951e+06 Coul. recip. Potential Pressure (bar) 6.31310e+03 -2.18119e+06 -2.29409e+04 Step Time 2026 2026.00000 Step Time 2027 2027.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55139e+03 1.36985e+03 1.45431e+04 4.11468e+04 6.72612e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59774e+03 1.23816e+04 1.67447e+05 2.00474e+05 -2.62953e+06 Coul. recip. Potential Pressure (bar) 6.31275e+03 -2.18123e+06 -2.29411e+04 Step Time 2028 2028.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.62832e+03 1.37675e+03 1.45415e+04 4.11462e+04 6.72234e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59798e+03 1.23289e+04 1.67448e+05 2.00510e+05 -2.62963e+06 Coul. recip. Potential Pressure (bar) 6.31112e+03 -2.18126e+06 -2.29420e+04 Step Time 2029 2029.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.54208e+03 1.36891e+03 1.45411e+04 4.11463e+04 6.72512e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59804e+03 1.23952e+04 1.67448e+05 2.00517e+05 -2.62965e+06 Coul. recip. Potential Pressure (bar) 6.31075e+03 -2.18131e+06 -2.29422e+04 Step Time 2030 2030.00000 Step Time 2031 2031.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.58093e+03 1.37217e+03 1.45406e+04 4.11459e+04 6.72291e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59813e+03 1.23516e+04 1.67448e+05 2.00530e+05 -2.62968e+06 Coul. recip. Potential Pressure (bar) 6.31015e+03 -2.18133e+06 -2.29425e+04 Step Time 2032 2032.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53734e+03 1.36852e+03 1.45399e+04 4.11459e+04 6.72473e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59823e+03 1.24056e+04 1.67448e+05 2.00543e+05 -2.62972e+06 Coul. recip. Potential Pressure (bar) 6.30947e+03 -2.18135e+06 -2.29429e+04 Step Time 2033 2033.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59547e+03 1.37398e+03 1.45393e+04 4.11454e+04 6.72154e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59832e+03 1.23417e+04 1.67448e+05 2.00558e+05 -2.62976e+06 Coul. recip. Potential Pressure (bar) 6.30891e+03 -2.18138e+06 -2.29433e+04 Step Time 2034 2034.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53432e+03 1.36903e+03 1.45387e+04 4.11456e+04 6.72445e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59842e+03 1.24201e+04 1.67448e+05 2.00570e+05 -2.62980e+06 Coul. recip. Potential Pressure (bar) 6.30824e+03 -2.18139e+06 -2.29436e+04 Step Time 2035 2035.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.62057e+03 1.37754e+03 1.45381e+04 4.11450e+04 6.71994e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59851e+03 1.23281e+04 1.67448e+05 2.00585e+05 -2.62984e+06 Coul. recip. Potential Pressure (bar) 6.30764e+03 -2.18141e+06 -2.29440e+04 Step Time 2036 2036.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53654e+03 1.37096e+03 1.45374e+04 4.11453e+04 6.72435e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59860e+03 1.24417e+04 1.67448e+05 2.00595e+05 -2.62987e+06 Coul. recip. Potential Pressure (bar) 6.30705e+03 -2.18142e+06 -2.29443e+04 Step Time 2037 2037.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.66511e+03 1.38432e+03 1.45369e+04 4.11445e+04 6.71808e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59869e+03 1.23099e+04 1.67448e+05 2.00613e+05 -2.62991e+06 Coul. recip. Potential Pressure (bar) 6.30638e+03 -2.18143e+06 -2.29447e+04 Step Time 2038 2038.00000 Step Time 2039 2039.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.54598e+03 1.37232e+03 1.45366e+04 4.11447e+04 6.72125e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59874e+03 1.23769e+04 1.67448e+05 2.00617e+05 -2.62993e+06 Coul. recip. Potential Pressure (bar) 6.30611e+03 -2.18151e+06 -2.29449e+04 Step Time 2040 2040.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.69117e+03 1.38090e+03 1.45339e+04 4.11439e+04 6.71569e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59912e+03 1.23109e+04 1.67449e+05 2.00676e+05 -2.63009e+06 Coul. recip. Potential Pressure (bar) 6.30341e+03 -2.18153e+06 -2.29464e+04 Step Time 2041 2041.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53164e+03 1.36805e+03 1.45336e+04 4.11440e+04 6.71996e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59918e+03 1.24020e+04 1.67448e+05 2.00681e+05 -2.63011e+06 Coul. recip. Potential Pressure (bar) 6.30309e+03 -2.18163e+06 -2.29466e+04 Step Time 2042 2042.00000 Step Time 2043 2043.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.60112e+03 1.37392e+03 1.45329e+04 4.11434e+04 6.71678e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59927e+03 1.23359e+04 1.67448e+05 2.00697e+05 -2.63015e+06 Coul. recip. Potential Pressure (bar) 6.30238e+03 -2.18164e+06 -2.29470e+04 Step Time 2044 2044.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52821e+03 1.36917e+03 1.45324e+04 4.11436e+04 6.71990e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59935e+03 1.24162e+04 1.67448e+05 2.00707e+05 -2.63018e+06 Coul. recip. Potential Pressure (bar) 6.30184e+03 -2.18166e+06 -2.29473e+04 Step Time 2045 2045.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.63056e+03 1.37862e+03 1.45317e+04 4.11430e+04 6.71510e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59944e+03 1.23215e+04 1.67449e+05 2.00725e+05 -2.63023e+06 Coul. recip. Potential Pressure (bar) 6.30113e+03 -2.18167e+06 -2.29477e+04 Step Time 2046 2046.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53010e+03 1.37155e+03 1.45311e+04 4.11433e+04 6.71992e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59953e+03 1.24388e+04 1.67448e+05 2.00733e+05 -2.63026e+06 Coul. recip. Potential Pressure (bar) 6.30062e+03 -2.18169e+06 -2.29480e+04 Step Time 2047 2047.00000 Step Time 2048 2048.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55685e+03 1.37281e+03 1.45308e+04 4.11428e+04 6.71648e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59958e+03 1.23592e+04 1.67449e+05 2.00743e+05 -2.63028e+06 Coul. recip. Potential Pressure (bar) 6.30025e+03 -2.18175e+06 -2.29482e+04 Step Time 2049 2049.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52889e+03 1.36605e+03 1.45281e+04 4.11427e+04 6.71870e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.59996e+03 1.24771e+04 1.67449e+05 2.00799e+05 -2.63044e+06 Coul. recip. Potential Pressure (bar) 6.29754e+03 -2.18178e+06 -2.29498e+04 Step Time 2050 2050.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57688e+03 1.37375e+03 1.45277e+04 4.11418e+04 6.71343e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60001e+03 1.23440e+04 1.67449e+05 2.00811e+05 -2.63047e+06 Coul. recip. Potential Pressure (bar) 6.29710e+03 -2.18188e+06 -2.29500e+04 Step Time 2051 2051.00000 Step Time 2052 2052.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52373e+03 1.36829e+03 1.45270e+04 4.11419e+04 6.71592e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60010e+03 1.24093e+04 1.67449e+05 2.00823e+05 -2.63051e+06 Coul. recip. Potential Pressure (bar) 6.29648e+03 -2.18190e+06 -2.29504e+04 Step Time 2053 2053.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59408e+03 1.37586e+03 1.45265e+04 4.11413e+04 6.71221e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60018e+03 1.23338e+04 1.67449e+05 2.00838e+05 -2.63054e+06 Coul. recip. Potential Pressure (bar) 6.29589e+03 -2.18192e+06 -2.29507e+04 Step Time 2054 2054.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52232e+03 1.36930e+03 1.45258e+04 4.11416e+04 6.71573e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60027e+03 1.24255e+04 1.67449e+05 2.00848e+05 -2.63058e+06 Coul. recip. Potential Pressure (bar) 6.29528e+03 -2.18193e+06 -2.29511e+04 Step Time 2055 2055.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.62583e+03 1.38038e+03 1.45253e+04 4.11409e+04 6.71062e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60034e+03 1.23189e+04 1.67449e+05 2.00865e+05 -2.63062e+06 Coul. recip. Potential Pressure (bar) 6.29462e+03 -2.18195e+06 -2.29514e+04 Step Time 2056 2056.00000 Step Time 2057 2057.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53617e+03 1.37116e+03 1.45249e+04 4.11410e+04 6.71313e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60039e+03 1.23748e+04 1.67449e+05 2.00869e+05 -2.63064e+06 Coul. recip. Potential Pressure (bar) 6.29433e+03 -2.18200e+06 -2.29516e+04 Step Time 2058 2058.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.64275e+03 1.37728e+03 1.45222e+04 4.11401e+04 6.70827e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60076e+03 1.23190e+04 1.67450e+05 2.00932e+05 -2.63081e+06 Coul. recip. Potential Pressure (bar) 6.29153e+03 -2.18206e+06 -2.29532e+04 Step Time 2059 2059.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52279e+03 1.36776e+03 1.45219e+04 4.11402e+04 6.71168e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60082e+03 1.23942e+04 1.67449e+05 2.00937e+05 -2.63083e+06 Coul. recip. Potential Pressure (bar) 6.29118e+03 -2.18213e+06 -2.29534e+04 Step Time 2060 2060.00000 Step Time 2061 2061.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57813e+03 1.37259e+03 1.45212e+04 4.11397e+04 6.70904e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60090e+03 1.23407e+04 1.67450e+05 2.00954e+05 -2.63087e+06 Coul. recip. Potential Pressure (bar) 6.29049e+03 -2.18215e+06 -2.29538e+04 Step Time 2062 2062.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.51815e+03 1.36845e+03 1.45206e+04 4.11398e+04 6.71147e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60098e+03 1.24051e+04 1.67449e+05 2.00964e+05 -2.63090e+06 Coul. recip. Potential Pressure (bar) 6.28995e+03 -2.18217e+06 -2.29541e+04 Step Time 2063 2063.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59923e+03 1.37592e+03 1.45200e+04 4.11392e+04 6.70752e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60106e+03 1.23288e+04 1.67450e+05 2.00981e+05 -2.63094e+06 Coul. recip. Potential Pressure (bar) 6.28926e+03 -2.18219e+06 -2.29545e+04 Step Time 2064 2064.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.51584e+03 1.36978e+03 1.45194e+04 4.11395e+04 6.71126e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60113e+03 1.24226e+04 1.67450e+05 2.00990e+05 -2.63097e+06 Coul. recip. Potential Pressure (bar) 6.28875e+03 -2.18221e+06 -2.29548e+04 Step Time 2065 2065.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.63617e+03 1.38140e+03 1.45188e+04 4.11388e+04 6.70587e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60122e+03 1.23130e+04 1.67450e+05 2.01007e+05 -2.63102e+06 Coul. recip. Potential Pressure (bar) 6.28803e+03 -2.18221e+06 -2.29552e+04 Step Time 2066 2066.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52234e+03 1.37305e+03 1.45182e+04 4.11392e+04 6.71143e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60129e+03 1.24494e+04 1.67450e+05 2.01015e+05 -2.63105e+06 Coul. recip. Potential Pressure (bar) 6.28754e+03 -2.18222e+06 -2.29555e+04 Step Time 2067 2067.00000 Step Time 2068 2068.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.54587e+03 1.37390e+03 1.45179e+04 4.11386e+04 6.70744e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60133e+03 1.23554e+04 1.67450e+05 2.01025e+05 -2.63107e+06 Coul. recip. Potential Pressure (bar) 6.28721e+03 -2.18230e+06 -2.29557e+04 Step Time 2069 2069.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52432e+03 1.36582e+03 1.45152e+04 4.11387e+04 6.71066e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60171e+03 1.25002e+04 1.67450e+05 2.01081e+05 -2.63124e+06 Coul. recip. Potential Pressure (bar) 6.28445e+03 -2.18231e+06 -2.29573e+04 Step Time 2070 2070.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57089e+03 1.37486e+03 1.45148e+04 4.11376e+04 6.70447e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60174e+03 1.23383e+04 1.67450e+05 2.01094e+05 -2.63126e+06 Coul. recip. Potential Pressure (bar) 6.28405e+03 -2.18243e+06 -2.29575e+04 Step Time 2071 2071.00000 Step Time 2072 2072.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.51052e+03 1.36850e+03 1.45141e+04 4.11378e+04 6.70741e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60182e+03 1.24149e+04 1.67450e+05 2.01105e+05 -2.63130e+06 Coul. recip. Potential Pressure (bar) 6.28338e+03 -2.18244e+06 -2.29579e+04 Step Time 2073 2073.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59199e+03 1.37753e+03 1.45136e+04 4.11372e+04 6.70307e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60188e+03 1.23270e+04 1.67450e+05 2.01120e+05 -2.63133e+06 Coul. recip. Potential Pressure (bar) 6.28284e+03 -2.18246e+06 -2.29582e+04 Step Time 2074 2074.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.51165e+03 1.37006e+03 1.45130e+04 4.11375e+04 6.70727e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60197e+03 1.24339e+04 1.67450e+05 2.01130e+05 -2.63137e+06 Coul. recip. Potential Pressure (bar) 6.28225e+03 -2.18247e+06 -2.29586e+04 Step Time 2075 2075.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.63168e+03 1.38329e+03 1.45124e+04 4.11367e+04 6.70147e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60203e+03 1.23103e+04 1.67450e+05 2.01147e+05 -2.63141e+06 Coul. recip. Potential Pressure (bar) 6.28162e+03 -2.18248e+06 -2.29589e+04 Step Time 2076 2076.00000 Step Time 2077 2077.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52304e+03 1.37191e+03 1.45121e+04 4.11369e+04 6.70438e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60207e+03 1.23736e+04 1.67450e+05 2.01152e+05 -2.63142e+06 Coul. recip. Potential Pressure (bar) 6.28131e+03 -2.18255e+06 -2.29591e+04 Step Time 2078 2078.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.65280e+03 1.37924e+03 1.45096e+04 4.11360e+04 6.69926e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60242e+03 1.23121e+04 1.67451e+05 2.01211e+05 -2.63159e+06 Coul. recip. Potential Pressure (bar) 6.27861e+03 -2.18259e+06 -2.29606e+04 Step Time 2079 2079.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.50888e+03 1.36766e+03 1.45092e+04 4.11361e+04 6.70314e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60246e+03 1.23971e+04 1.67451e+05 2.01216e+05 -2.63161e+06 Coul. recip. Potential Pressure (bar) 6.27831e+03 -2.18267e+06 -2.29608e+04 Step Time 2080 2080.00000 Step Time 2081 2081.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57343e+03 1.37322e+03 1.45085e+04 4.11355e+04 6.70015e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60254e+03 1.23354e+04 1.67451e+05 2.01232e+05 -2.63165e+06 Coul. recip. Potential Pressure (bar) 6.27762e+03 -2.18269e+06 -2.29612e+04 Step Time 2082 2082.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.50503e+03 1.36869e+03 1.45080e+04 4.11357e+04 6.70311e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60261e+03 1.24098e+04 1.67451e+05 2.01242e+05 -2.63168e+06 Coul. recip. Potential Pressure (bar) 6.27707e+03 -2.18272e+06 -2.29615e+04 Step Time 2083 2083.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59970e+03 1.37744e+03 1.45073e+04 4.11351e+04 6.69868e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60269e+03 1.23219e+04 1.67451e+05 2.01259e+05 -2.63172e+06 Coul. recip. Potential Pressure (bar) 6.27645e+03 -2.18273e+06 -2.29619e+04 Step Time 2084 2084.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.50519e+03 1.37068e+03 1.45068e+04 4.11354e+04 6.70313e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60276e+03 1.24304e+04 1.67451e+05 2.01268e+05 -2.63175e+06 Coul. recip. Potential Pressure (bar) 6.27592e+03 -2.18274e+06 -2.29622e+04 Step Time 2085 2085.00000 Step Time 2086 2086.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53303e+03 1.37219e+03 1.45065e+04 4.11349e+04 6.69994e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60280e+03 1.23574e+04 1.67451e+05 2.01277e+05 -2.63177e+06 Coul. recip. Potential Pressure (bar) 6.27558e+03 -2.18280e+06 -2.29624e+04 Step Time 2087 2087.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.50306e+03 1.36617e+03 1.45040e+04 4.11347e+04 6.70201e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60311e+03 1.24630e+04 1.67451e+05 2.01330e+05 -2.63193e+06 Coul. recip. Potential Pressure (bar) 6.27305e+03 -2.18284e+06 -2.29639e+04 Step Time 2088 2088.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55115e+03 1.37315e+03 1.45036e+04 4.11339e+04 6.69720e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60316e+03 1.23431e+04 1.67451e+05 2.01342e+05 -2.63195e+06 Coul. recip. Potential Pressure (bar) 6.27259e+03 -2.18292e+06 -2.29641e+04 Step Time 2089 2089.00000 Step Time 2090 2090.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.50130e+03 1.36808e+03 1.45030e+04 4.11340e+04 6.69952e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60323e+03 1.24032e+04 1.67451e+05 2.01353e+05 -2.63199e+06 Coul. recip. Potential Pressure (bar) 6.27203e+03 -2.18293e+06 -2.29644e+04 Step Time 2091 2091.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.56669e+03 1.37500e+03 1.45024e+04 4.11335e+04 6.69604e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60330e+03 1.23336e+04 1.67452e+05 2.01368e+05 -2.63202e+06 Coul. recip. Potential Pressure (bar) 6.27142e+03 -2.18296e+06 -2.29648e+04 Step Time 2092 2092.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49900e+03 1.36884e+03 1.45018e+04 4.11337e+04 6.69925e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60337e+03 1.24181e+04 1.67451e+05 2.01378e+05 -2.63206e+06 Coul. recip. Potential Pressure (bar) 6.27086e+03 -2.18297e+06 -2.29651e+04 Step Time 2093 2093.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.59512e+03 1.37895e+03 1.45012e+04 4.11330e+04 6.69453e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60344e+03 1.23196e+04 1.67452e+05 2.01394e+05 -2.63210e+06 Coul. recip. Potential Pressure (bar) 6.27027e+03 -2.18299e+06 -2.29655e+04 Step Time 2094 2094.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.50260e+03 1.37114e+03 1.45006e+04 4.11334e+04 6.69937e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60352e+03 1.24411e+04 1.67451e+05 2.01403e+05 -2.63213e+06 Coul. recip. Potential Pressure (bar) 6.26970e+03 -2.18299e+06 -2.29658e+04 Step Time 2095 2095.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.64573e+03 1.38665e+03 1.45001e+04 4.11325e+04 6.69279e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60359e+03 1.23006e+04 1.67452e+05 2.01421e+05 -2.63217e+06 Coul. recip. Potential Pressure (bar) 6.26903e+03 -2.18300e+06 -2.29661e+04 Step Time 2096 2096.00000 Step Time 2097 2097.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.51160e+03 1.37277e+03 1.44998e+04 4.11327e+04 6.69614e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60362e+03 1.23710e+04 1.67452e+05 2.01425e+05 -2.63219e+06 Coul. recip. Potential Pressure (bar) 6.26875e+03 -2.18309e+06 -2.29663e+04 Step Time 2098 2098.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.67198e+03 1.38039e+03 1.44969e+04 4.11319e+04 6.69038e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60399e+03 1.23062e+04 1.67453e+05 2.01492e+05 -2.63237e+06 Coul. recip. Potential Pressure (bar) 6.26574e+03 -2.18311e+06 -2.29681e+04 Step Time 2099 2099.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49527e+03 1.36660e+03 1.44965e+04 4.11319e+04 6.69475e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60403e+03 1.24004e+04 1.67452e+05 2.01496e+05 -2.63239e+06 Coul. recip. Potential Pressure (bar) 6.26545e+03 -2.18322e+06 -2.29683e+04 Step Time 2100 2100.00000 Step Time 2101 2101.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57388e+03 1.37368e+03 1.44958e+04 4.11313e+04 6.69147e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60411e+03 1.23286e+04 1.67452e+05 2.01514e+05 -2.63243e+06 Coul. recip. Potential Pressure (bar) 6.26474e+03 -2.18323e+06 -2.29686e+04 Step Time 2102 2102.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49273e+03 1.36880e+03 1.44953e+04 4.11315e+04 6.69494e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60417e+03 1.24139e+04 1.67452e+05 2.01523e+05 -2.63246e+06 Coul. recip. Potential Pressure (bar) 6.26422e+03 -2.18326e+06 -2.29690e+04 Step Time 2103 2103.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.60663e+03 1.37942e+03 1.44947e+04 4.11308e+04 6.68980e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60425e+03 1.23134e+04 1.67452e+05 2.01540e+05 -2.63250e+06 Coul. recip. Potential Pressure (bar) 6.26357e+03 -2.18326e+06 -2.29693e+04 Step Time 2104 2104.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49590e+03 1.37185e+03 1.44941e+04 4.11312e+04 6.69507e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60432e+03 1.24378e+04 1.67452e+05 2.01548e+05 -2.63253e+06 Coul. recip. Potential Pressure (bar) 6.26304e+03 -2.18327e+06 -2.29696e+04 Step Time 2105 2105.00000 Step Time 2106 2106.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52404e+03 1.37304e+03 1.44938e+04 4.11306e+04 6.69133e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60436e+03 1.23528e+04 1.67452e+05 2.01557e+05 -2.63255e+06 Coul. recip. Potential Pressure (bar) 6.26273e+03 -2.18334e+06 -2.29698e+04 Step Time 2107 2107.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49715e+03 1.36706e+03 1.44916e+04 4.11306e+04 6.69435e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60462e+03 1.24768e+04 1.67453e+05 2.01603e+05 -2.63269e+06 Coul. recip. Potential Pressure (bar) 6.26049e+03 -2.18335e+06 -2.29711e+04 Step Time 2108 2108.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.54736e+03 1.37475e+03 1.44912e+04 4.11297e+04 6.68876e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60467e+03 1.23362e+04 1.67453e+05 2.01615e+05 -2.63272e+06 Coul. recip. Potential Pressure (bar) 6.26007e+03 -2.18344e+06 -2.29714e+04 Step Time 2109 2109.00000 Step Time 2110 2110.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.48897e+03 1.36858e+03 1.44907e+04 4.11298e+04 6.69152e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60474e+03 1.24058e+04 1.67453e+05 2.01626e+05 -2.63275e+06 Coul. recip. Potential Pressure (bar) 6.25949e+03 -2.18346e+06 -2.29717e+04 Step Time 2111 2111.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.56671e+03 1.37678e+03 1.44901e+04 4.11292e+04 6.68749e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60480e+03 1.23261e+04 1.67453e+05 2.01641e+05 -2.63279e+06 Coul. recip. Potential Pressure (bar) 6.25891e+03 -2.18348e+06 -2.29720e+04 Step Time 2112 2112.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.48817e+03 1.36955e+03 1.44895e+04 4.11295e+04 6.69142e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60487e+03 1.24234e+04 1.67453e+05 2.01651e+05 -2.63282e+06 Coul. recip. Potential Pressure (bar) 6.25835e+03 -2.18349e+06 -2.29724e+04 Step Time 2113 2113.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.60266e+03 1.38174e+03 1.44890e+04 4.11288e+04 6.68597e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60494e+03 1.23106e+04 1.67453e+05 2.01667e+05 -2.63286e+06 Coul. recip. Potential Pressure (bar) 6.25772e+03 -2.18350e+06 -2.29727e+04 Step Time 2114 2114.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49621e+03 1.37276e+03 1.44884e+04 4.11292e+04 6.69168e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60501e+03 1.24505e+04 1.67453e+05 2.01676e+05 -2.63289e+06 Coul. recip. Potential Pressure (bar) 6.25720e+03 -2.18350e+06 -2.29730e+04 Step Time 2115 2115.00000 Step Time 2116 2116.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.51487e+03 1.37373e+03 1.44881e+04 4.11286e+04 6.68773e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60504e+03 1.23543e+04 1.67453e+05 2.01685e+05 -2.63291e+06 Coul. recip. Potential Pressure (bar) 6.25681e+03 -2.18359e+06 -2.29732e+04 Step Time 2117 2117.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49362e+03 1.36179e+03 1.44846e+04 4.11284e+04 6.69005e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60549e+03 1.25113e+04 1.67454e+05 2.01760e+05 -2.63313e+06 Coul. recip. Potential Pressure (bar) 6.25327e+03 -2.18362e+06 -2.29753e+04 Step Time 2118 2118.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53488e+03 1.37212e+03 1.44842e+04 4.11272e+04 6.68408e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60551e+03 1.23411e+04 1.67453e+05 2.01772e+05 -2.63316e+06 Coul. recip. Potential Pressure (bar) 6.25284e+03 -2.18375e+06 -2.29755e+04 Step Time 2119 2119.00000 Step Time 2120 2120.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.48167e+03 1.36714e+03 1.44835e+04 4.11273e+04 6.68715e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60559e+03 1.24177e+04 1.67453e+05 2.01785e+05 -2.63320e+06 Coul. recip. Potential Pressure (bar) 6.25216e+03 -2.18377e+06 -2.29759e+04 Step Time 2121 2121.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55696e+03 1.37615e+03 1.44830e+04 4.11267e+04 6.68294e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60565e+03 1.23268e+04 1.67454e+05 2.01800e+05 -2.63323e+06 Coul. recip. Potential Pressure (bar) 6.25163e+03 -2.18379e+06 -2.29762e+04 Step Time 2122 2122.00000 Step Time 2123 2123.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49363e+03 1.36946e+03 1.44827e+04 4.11268e+04 6.68497e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60569e+03 1.23749e+04 1.67454e+05 2.01805e+05 -2.63325e+06 Coul. recip. Potential Pressure (bar) 6.25134e+03 -2.18383e+06 -2.29764e+04 Step Time 2124 2124.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57009e+03 1.37625e+03 1.44812e+04 4.11261e+04 6.68150e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60585e+03 1.23226e+04 1.67454e+05 2.01840e+05 -2.63334e+06 Coul. recip. Potential Pressure (bar) 6.24979e+03 -2.18386e+06 -2.29773e+04 Step Time 2125 2125.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.48458e+03 1.36850e+03 1.44809e+04 4.11263e+04 6.68434e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60590e+03 1.23885e+04 1.67454e+05 2.01845e+05 -2.63336e+06 Coul. recip. Potential Pressure (bar) 6.24949e+03 -2.18390e+06 -2.29775e+04 Step Time 2126 2126.00000 Step Time 2127 2127.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52327e+03 1.37174e+03 1.44803e+04 4.11259e+04 6.68214e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60596e+03 1.23452e+04 1.67454e+05 2.01858e+05 -2.63340e+06 Coul. recip. Potential Pressure (bar) 6.24892e+03 -2.18393e+06 -2.29778e+04 Step Time 2128 2128.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.48004e+03 1.36810e+03 1.44797e+04 4.11259e+04 6.68404e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60603e+03 1.23988e+04 1.67454e+05 2.01871e+05 -2.63343e+06 Coul. recip. Potential Pressure (bar) 6.24829e+03 -2.18395e+06 -2.29782e+04 Step Time 2129 2129.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53785e+03 1.37352e+03 1.44792e+04 4.11254e+04 6.68089e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60609e+03 1.23353e+04 1.67454e+05 2.01884e+05 -2.63347e+06 Coul. recip. Potential Pressure (bar) 6.24774e+03 -2.18397e+06 -2.29785e+04 Step Time 2130 2130.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.47715e+03 1.36860e+03 1.44785e+04 4.11255e+04 6.68384e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60615e+03 1.24132e+04 1.67454e+05 2.01895e+05 -2.63350e+06 Coul. recip. Potential Pressure (bar) 6.24715e+03 -2.18398e+06 -2.29789e+04 Step Time 2131 2131.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.56288e+03 1.37704e+03 1.44780e+04 4.11249e+04 6.67952e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60622e+03 1.23218e+04 1.67454e+05 2.01911e+05 -2.63354e+06 Coul. recip. Potential Pressure (bar) 6.24655e+03 -2.18400e+06 -2.29792e+04 Step Time 2132 2132.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.47936e+03 1.37050e+03 1.44774e+04 4.11252e+04 6.68405e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60630e+03 1.24347e+04 1.67454e+05 2.01920e+05 -2.63357e+06 Coul. recip. Potential Pressure (bar) 6.24597e+03 -2.18400e+06 -2.29795e+04 Step Time 2133 2133.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.60715e+03 1.38376e+03 1.44769e+04 4.11244e+04 6.67787e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60635e+03 1.23037e+04 1.67454e+05 2.01937e+05 -2.63361e+06 Coul. recip. Potential Pressure (bar) 6.24537e+03 -2.18402e+06 -2.29799e+04 Step Time 2134 2134.00000 Step Time 2135 2135.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.48916e+03 1.37187e+03 1.44766e+04 4.11246e+04 6.68098e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60639e+03 1.23704e+04 1.67454e+05 2.01941e+05 -2.63363e+06 Coul. recip. Potential Pressure (bar) 6.24508e+03 -2.18409e+06 -2.29800e+04 Step Time 2136 2136.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.63332e+03 1.38036e+03 1.44742e+04 4.11237e+04 6.67577e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60665e+03 1.23047e+04 1.67455e+05 2.01997e+05 -2.63378e+06 Coul. recip. Potential Pressure (bar) 6.24258e+03 -2.18411e+06 -2.29815e+04 Step Time 2137 2137.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.47526e+03 1.36764e+03 1.44739e+04 4.11238e+04 6.67999e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60669e+03 1.23953e+04 1.67455e+05 2.02001e+05 -2.63380e+06 Coul. recip. Potential Pressure (bar) 6.24231e+03 -2.18420e+06 -2.29816e+04 Step Time 2138 2138.00000 Step Time 2139 2139.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.54433e+03 1.37347e+03 1.44732e+04 4.11232e+04 6.67696e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60677e+03 1.23296e+04 1.67455e+05 2.02017e+05 -2.63384e+06 Coul. recip. Potential Pressure (bar) 6.24167e+03 -2.18422e+06 -2.29820e+04 Step Time 2140 2140.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.47197e+03 1.36873e+03 1.44727e+04 4.11233e+04 6.68011e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60683e+03 1.24093e+04 1.67455e+05 2.02026e+05 -2.63387e+06 Coul. recip. Potential Pressure (bar) 6.24115e+03 -2.18424e+06 -2.29823e+04 Step Time 2141 2141.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.57360e+03 1.37811e+03 1.44721e+04 4.11227e+04 6.67545e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60689e+03 1.23152e+04 1.67455e+05 2.02043e+05 -2.63391e+06 Coul. recip. Potential Pressure (bar) 6.24052e+03 -2.18425e+06 -2.29827e+04 Step Time 2142 2142.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.47386e+03 1.37108e+03 1.44716e+04 4.11230e+04 6.68026e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60695e+03 1.24317e+04 1.67455e+05 2.02051e+05 -2.63394e+06 Coul. recip. Potential Pressure (bar) 6.23999e+03 -2.18426e+06 -2.29830e+04 Step Time 2143 2143.00000 Step Time 2144 2144.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.50071e+03 1.37237e+03 1.44713e+04 4.11225e+04 6.67682e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60699e+03 1.23528e+04 1.67455e+05 2.02060e+05 -2.63396e+06 Coul. recip. Potential Pressure (bar) 6.23963e+03 -2.18433e+06 -2.29832e+04 Step Time 2145 2145.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.47302e+03 1.36560e+03 1.44688e+04 4.11223e+04 6.67936e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60727e+03 1.24697e+04 1.67455e+05 2.02113e+05 -2.63412e+06 Coul. recip. Potential Pressure (bar) 6.23713e+03 -2.18435e+06 -2.29847e+04 Step Time 2146 2146.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52095e+03 1.37328e+03 1.44684e+04 4.11213e+04 6.67425e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60731e+03 1.23376e+04 1.67455e+05 2.02125e+05 -2.63414e+06 Coul. recip. Potential Pressure (bar) 6.23673e+03 -2.18444e+06 -2.29849e+04 Step Time 2147 2147.00000 Step Time 2148 2148.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.46827e+03 1.36786e+03 1.44678e+04 4.11214e+04 6.67672e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60737e+03 1.24025e+04 1.67455e+05 2.02136e+05 -2.63417e+06 Coul. recip. Potential Pressure (bar) 6.23618e+03 -2.18446e+06 -2.29852e+04 Step Time 2149 2149.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53814e+03 1.37538e+03 1.44673e+04 4.11208e+04 6.67308e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60743e+03 1.23276e+04 1.67455e+05 2.02150e+05 -2.63421e+06 Coul. recip. Potential Pressure (bar) 6.23556e+03 -2.18448e+06 -2.29856e+04 Step Time 2150 2150.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.46693e+03 1.36885e+03 1.44667e+04 4.11210e+04 6.67660e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60750e+03 1.24186e+04 1.67455e+05 2.02160e+05 -2.63425e+06 Coul. recip. Potential Pressure (bar) 6.23506e+03 -2.18449e+06 -2.29859e+04 Step Time 2151 2151.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.56968e+03 1.37984e+03 1.44662e+04 4.11203e+04 6.67165e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60755e+03 1.23127e+04 1.67456e+05 2.02176e+05 -2.63428e+06 Coul. recip. Potential Pressure (bar) 6.23441e+03 -2.18451e+06 -2.29862e+04 Step Time 2152 2152.00000 Step Time 2153 2153.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.48095e+03 1.37071e+03 1.44659e+04 4.11204e+04 6.67413e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60759e+03 1.23683e+04 1.67455e+05 2.02180e+05 -2.63430e+06 Coul. recip. Potential Pressure (bar) 6.23414e+03 -2.18456e+06 -2.29864e+04 Step Time 2154 2154.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.58689e+03 1.37687e+03 1.44633e+04 4.11194e+04 6.66947e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60786e+03 1.23128e+04 1.67456e+05 2.02239e+05 -2.63446e+06 Coul. recip. Potential Pressure (bar) 6.23148e+03 -2.18462e+06 -2.29879e+04 Step Time 2155 2155.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.46813e+03 1.36737e+03 1.44630e+04 4.11195e+04 6.67295e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60790e+03 1.23875e+04 1.67456e+05 2.02244e+05 -2.63448e+06 Coul. recip. Potential Pressure (bar) 6.23117e+03 -2.18468e+06 -2.29881e+04 Step Time 2156 2156.00000 Step Time 2157 2157.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52305e+03 1.37215e+03 1.44624e+04 4.11189e+04 6.67037e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60796e+03 1.23344e+04 1.67456e+05 2.02260e+05 -2.63452e+06 Coul. recip. Potential Pressure (bar) 6.23055e+03 -2.18470e+06 -2.29885e+04 Step Time 2158 2158.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.46359e+03 1.36805e+03 1.44619e+04 4.11190e+04 6.67287e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60802e+03 1.23984e+04 1.67456e+05 2.02269e+05 -2.63455e+06 Coul. recip. Potential Pressure (bar) 6.23004e+03 -2.18472e+06 -2.29888e+04 Step Time 2159 2159.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.54410e+03 1.37545e+03 1.44613e+04 4.11185e+04 6.66895e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60808e+03 1.23226e+04 1.67456e+05 2.02285e+05 -2.63459e+06 Coul. recip. Potential Pressure (bar) 6.22938e+03 -2.18474e+06 -2.29891e+04 Step Time 2160 2160.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.46139e+03 1.36935e+03 1.44608e+04 4.11187e+04 6.67277e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60813e+03 1.24157e+04 1.67456e+05 2.02294e+05 -2.63462e+06 Coul. recip. Potential Pressure (bar) 6.22889e+03 -2.18476e+06 -2.29894e+04 Step Time 2161 2161.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.58073e+03 1.38087e+03 1.44602e+04 4.11179e+04 6.66745e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60820e+03 1.23068e+04 1.67456e+05 2.02311e+05 -2.63466e+06 Coul. recip. Potential Pressure (bar) 6.22825e+03 -2.18476e+06 -2.29898e+04 Step Time 2162 2162.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.46784e+03 1.37256e+03 1.44597e+04 4.11184e+04 6.67316e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60826e+03 1.24423e+04 1.67456e+05 2.02318e+05 -2.63469e+06 Coul. recip. Potential Pressure (bar) 6.22777e+03 -2.18477e+06 -2.29901e+04 Step Time 2163 2163.00000 Step Time 2164 2164.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49151e+03 1.37344e+03 1.44594e+04 4.11177e+04 6.66919e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60829e+03 1.23491e+04 1.67456e+05 2.02327e+05 -2.63471e+06 Coul. recip. Potential Pressure (bar) 6.22742e+03 -2.18485e+06 -2.29903e+04 Step Time 2165 2165.00000 Step Time 2166 2166.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.45640e+03 1.36653e+03 1.44581e+04 4.11176e+04 6.67074e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60843e+03 1.24113e+04 1.67456e+05 2.02354e+05 -2.63479e+06 Coul. recip. Potential Pressure (bar) 6.22615e+03 -2.18488e+06 -2.29910e+04 Step Time 2167 2167.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.50175e+03 1.37208e+03 1.44577e+04 4.11171e+04 6.66768e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60847e+03 1.23429e+04 1.67457e+05 2.02365e+05 -2.63481e+06 Coul. recip. Potential Pressure (bar) 6.22572e+03 -2.18491e+06 -2.29913e+04 Step Time 2168 2168.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.45779e+03 1.36780e+03 1.44568e+04 4.11171e+04 6.67058e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60856e+03 1.24207e+04 1.67456e+05 2.02382e+05 -2.63486e+06 Coul. recip. Potential Pressure (bar) 6.22482e+03 -2.18492e+06 -2.29918e+04 Step Time 2169 2169.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52181e+03 1.37484e+03 1.44564e+04 4.11164e+04 6.66640e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60860e+03 1.23293e+04 1.67457e+05 2.02395e+05 -2.63489e+06 Coul. recip. Potential Pressure (bar) 6.22437e+03 -2.18496e+06 -2.29921e+04 Step Time 2170 2170.00000 Step Time 2171 2171.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.46551e+03 1.36904e+03 1.44560e+04 4.11165e+04 6.66843e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60864e+03 1.23786e+04 1.67457e+05 2.02401e+05 -2.63491e+06 Coul. recip. Potential Pressure (bar) 6.22401e+03 -2.18499e+06 -2.29923e+04 Step Time 2172 2172.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53641e+03 1.37557e+03 1.44551e+04 4.11159e+04 6.66518e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60874e+03 1.23230e+04 1.67457e+05 2.02423e+05 -2.63497e+06 Coul. recip. Potential Pressure (bar) 6.22303e+03 -2.18501e+06 -2.29928e+04 Step Time 2173 2173.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.45889e+03 1.36852e+03 1.44547e+04 4.11161e+04 6.66808e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60878e+03 1.23917e+04 1.67457e+05 2.02430e+05 -2.63500e+06 Coul. recip. Potential Pressure (bar) 6.22268e+03 -2.18504e+06 -2.29930e+04 Step Time 2174 2174.00000 Step Time 2175 2175.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49231e+03 1.37124e+03 1.44543e+04 4.11157e+04 6.66593e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60882e+03 1.23472e+04 1.67457e+05 2.02440e+05 -2.63502e+06 Coul. recip. Potential Pressure (bar) 6.22226e+03 -2.18507e+06 -2.29933e+04 Step Time 2176 2176.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.45492e+03 1.36774e+03 1.44534e+04 4.11156e+04 6.66772e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60892e+03 1.24034e+04 1.67457e+05 2.02458e+05 -2.63508e+06 Coul. recip. Potential Pressure (bar) 6.22141e+03 -2.18509e+06 -2.29938e+04 Step Time 2177 2177.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.50554e+03 1.37260e+03 1.44530e+04 4.11151e+04 6.66467e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60896e+03 1.23373e+04 1.67457e+05 2.02470e+05 -2.63511e+06 Coul. recip. Potential Pressure (bar) 6.22095e+03 -2.18512e+06 -2.29941e+04 Step Time 2178 2178.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.45361e+03 1.36830e+03 1.44523e+04 4.11152e+04 6.66763e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60903e+03 1.24183e+04 1.67457e+05 2.02484e+05 -2.63515e+06 Coul. recip. Potential Pressure (bar) 6.22022e+03 -2.18512e+06 -2.29945e+04 Step Time 2179 2179.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52883e+03 1.37596e+03 1.44519e+04 4.11145e+04 6.66322e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60907e+03 1.23233e+04 1.67457e+05 2.02497e+05 -2.63518e+06 Coul. recip. Potential Pressure (bar) 6.21966e+03 -2.18515e+06 -2.29948e+04 Step Time 2180 2180.00000 Step Time 2181 2181.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.46350e+03 1.36947e+03 1.44515e+04 4.11146e+04 6.66540e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60911e+03 1.23743e+04 1.67457e+05 2.02502e+05 -2.63520e+06 Coul. recip. Potential Pressure (bar) 6.21937e+03 -2.18519e+06 -2.29950e+04 Step Time 2182 2182.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.54545e+03 1.37636e+03 1.44503e+04 4.11139e+04 6.66190e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60923e+03 1.23176e+04 1.67457e+05 2.02531e+05 -2.63528e+06 Coul. recip. Potential Pressure (bar) 6.21814e+03 -2.18521e+06 -2.29957e+04 Step Time 2183 2183.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.45548e+03 1.36855e+03 1.44499e+04 4.11140e+04 6.66505e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60928e+03 1.23887e+04 1.67457e+05 2.02537e+05 -2.63530e+06 Coul. recip. Potential Pressure (bar) 6.21777e+03 -2.18525e+06 -2.29959e+04 Step Time 2184 2184.00000 Step Time 2185 2185.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49483e+03 1.37163e+03 1.44495e+04 4.11136e+04 6.66272e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60932e+03 1.23421e+04 1.67457e+05 2.02548e+05 -2.63533e+06 Coul. recip. Potential Pressure (bar) 6.21730e+03 -2.18528e+06 -2.29962e+04 Step Time 2186 2186.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.45130e+03 1.36802e+03 1.44488e+04 4.11136e+04 6.66481e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60939e+03 1.24004e+04 1.67457e+05 2.02562e+05 -2.63537e+06 Coul. recip. Potential Pressure (bar) 6.21660e+03 -2.18529e+06 -2.29966e+04 Step Time 2187 2187.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.51051e+03 1.37347e+03 1.44483e+04 4.11131e+04 6.66152e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60944e+03 1.23316e+04 1.67458e+05 2.02575e+05 -2.63540e+06 Coul. recip. Potential Pressure (bar) 6.21610e+03 -2.18532e+06 -2.29968e+04 Step Time 2188 2188.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.44968e+03 1.36866e+03 1.44477e+04 4.11132e+04 6.66477e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60950e+03 1.24163e+04 1.67457e+05 2.02586e+05 -2.63544e+06 Coul. recip. Potential Pressure (bar) 6.21554e+03 -2.18533e+06 -2.29972e+04 Step Time 2189 2189.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53770e+03 1.37738e+03 1.44472e+04 4.11126e+04 6.66011e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60955e+03 1.23170e+04 1.67458e+05 2.02601e+05 -2.63547e+06 Coul. recip. Potential Pressure (bar) 6.21494e+03 -2.18535e+06 -2.29975e+04 Step Time 2190 2190.00000 Step Time 2191 2191.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.46182e+03 1.36993e+03 1.44469e+04 4.11127e+04 6.66242e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60958e+03 1.23699e+04 1.67458e+05 2.02605e+05 -2.63549e+06 Coul. recip. Potential Pressure (bar) 6.21468e+03 -2.18539e+06 -2.29977e+04 Step Time 2192 2192.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.55586e+03 1.37697e+03 1.44452e+04 4.11118e+04 6.65851e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60974e+03 1.23129e+04 1.67458e+05 2.02645e+05 -2.63560e+06 Coul. recip. Potential Pressure (bar) 6.21295e+03 -2.18542e+06 -2.29987e+04 Step Time 2193 2193.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.45187e+03 1.36826e+03 1.44449e+04 4.11119e+04 6.66171e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60977e+03 1.23860e+04 1.67458e+05 2.02650e+05 -2.63561e+06 Coul. recip. Potential Pressure (bar) 6.21260e+03 -2.18547e+06 -2.29989e+04 Step Time 2194 2194.00000 Step Time 2195 2195.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49824e+03 1.37195e+03 1.44444e+04 4.11115e+04 6.65926e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60982e+03 1.23369e+04 1.67458e+05 2.02663e+05 -2.63565e+06 Coul. recip. Potential Pressure (bar) 6.21204e+03 -2.18550e+06 -2.29992e+04 Step Time 2196 2196.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.44745e+03 1.36809e+03 1.44438e+04 4.11115e+04 6.66164e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60988e+03 1.23976e+04 1.67458e+05 2.02674e+05 -2.63568e+06 Coul. recip. Potential Pressure (bar) 6.21152e+03 -2.18552e+06 -2.29995e+04 Step Time 2197 2197.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.51661e+03 1.37438e+03 1.44433e+04 4.11109e+04 6.65812e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60993e+03 1.23257e+04 1.67458e+05 2.02688e+05 -2.63572e+06 Coul. recip. Potential Pressure (bar) 6.21090e+03 -2.18553e+06 -2.29998e+04 Step Time 2198 2198.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.44552e+03 1.36894e+03 1.44427e+04 4.11111e+04 6.66165e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.60999e+03 1.24143e+04 1.67458e+05 2.02698e+05 -2.63575e+06 Coul. recip. Potential Pressure (bar) 6.21040e+03 -2.18555e+06 -2.30002e+04 Step Time 2199 2199.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.54828e+03 1.37895e+03 1.44422e+04 4.11104e+04 6.65666e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61004e+03 1.23106e+04 1.67458e+05 2.02713e+05 -2.63579e+06 Coul. recip. Potential Pressure (bar) 6.20979e+03 -2.18556e+06 -2.30005e+04 Step Time 2200 2200.00000 Step Time 2201 2201.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.46017e+03 1.37040e+03 1.44419e+04 4.11105e+04 6.65916e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61007e+03 1.23654e+04 1.67458e+05 2.02717e+05 -2.63580e+06 Coul. recip. Potential Pressure (bar) 6.20957e+03 -2.18561e+06 -2.30007e+04 Step Time 2202 2202.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.56673e+03 1.37647e+03 1.44393e+04 4.11093e+04 6.65458e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61031e+03 1.23100e+04 1.67459e+05 2.02778e+05 -2.63597e+06 Coul. recip. Potential Pressure (bar) 6.20683e+03 -2.18567e+06 -2.30022e+04 Step Time 2203 2203.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.44735e+03 1.36713e+03 1.44390e+04 4.11093e+04 6.65790e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61035e+03 1.23844e+04 1.67459e+05 2.02782e+05 -2.63599e+06 Coul. recip. Potential Pressure (bar) 6.20657e+03 -2.18574e+06 -2.30024e+04 Step Time 2204 2204.00000 Step Time 2205 2205.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.50264e+03 1.37194e+03 1.44384e+04 4.11088e+04 6.65538e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61041e+03 1.23315e+04 1.67459e+05 2.02798e+05 -2.63603e+06 Coul. recip. Potential Pressure (bar) 6.20585e+03 -2.18576e+06 -2.30028e+04 Step Time 2206 2206.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.44279e+03 1.36786e+03 1.44379e+04 4.11088e+04 6.65797e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61046e+03 1.23951e+04 1.67459e+05 2.02807e+05 -2.63605e+06 Coul. recip. Potential Pressure (bar) 6.20538e+03 -2.18578e+06 -2.30031e+04 Step Time 2207 2207.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52369e+03 1.37524e+03 1.44373e+04 4.11082e+04 6.65418e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61051e+03 1.23197e+04 1.67459e+05 2.02822e+05 -2.63609e+06 Coul. recip. Potential Pressure (bar) 6.20476e+03 -2.18579e+06 -2.30034e+04 Step Time 2208 2208.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.44050e+03 1.36914e+03 1.44367e+04 4.11084e+04 6.65798e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61057e+03 1.24123e+04 1.67459e+05 2.02831e+05 -2.63612e+06 Coul. recip. Potential Pressure (bar) 6.20424e+03 -2.18581e+06 -2.30037e+04 Step Time 2209 2209.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.56036e+03 1.38065e+03 1.44362e+04 4.11076e+04 6.65264e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61061e+03 1.23041e+04 1.67459e+05 2.02847e+05 -2.63616e+06 Coul. recip. Potential Pressure (bar) 6.20360e+03 -2.18581e+06 -2.30041e+04 Step Time 2210 2210.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.44673e+03 1.37231e+03 1.44356e+04 4.11080e+04 6.65833e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61067e+03 1.24387e+04 1.67459e+05 2.02854e+05 -2.63619e+06 Coul. recip. Potential Pressure (bar) 6.20316e+03 -2.18582e+06 -2.30044e+04 Step Time 2211 2211.00000 Step Time 2212 2212.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.47117e+03 1.37324e+03 1.44354e+04 4.11074e+04 6.65435e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61069e+03 1.23461e+04 1.67459e+05 2.02864e+05 -2.63621e+06 Coul. recip. Potential Pressure (bar) 6.20282e+03 -2.18590e+06 -2.30045e+04 Step Time 2213 2213.00000 Step Time 2214 2214.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.43602e+03 1.36656e+03 1.44342e+04 4.11073e+04 6.65609e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61081e+03 1.24074e+04 1.67459e+05 2.02888e+05 -2.63629e+06 Coul. recip. Potential Pressure (bar) 6.20163e+03 -2.18593e+06 -2.30053e+04 Step Time 2215 2215.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.48156e+03 1.37200e+03 1.44338e+04 4.11067e+04 6.65306e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61084e+03 1.23399e+04 1.67459e+05 2.02899e+05 -2.63631e+06 Coul. recip. Potential Pressure (bar) 6.20117e+03 -2.18596e+06 -2.30055e+04 Step Time 2216 2216.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.43718e+03 1.36765e+03 1.44329e+04 4.11067e+04 6.65588e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61092e+03 1.24172e+04 1.67459e+05 2.02916e+05 -2.63636e+06 Coul. recip. Potential Pressure (bar) 6.20032e+03 -2.18597e+06 -2.30060e+04 Step Time 2217 2217.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.50172e+03 1.37471e+03 1.44325e+04 4.11061e+04 6.65178e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61096e+03 1.23264e+04 1.67460e+05 2.02928e+05 -2.63639e+06 Coul. recip. Potential Pressure (bar) 6.19987e+03 -2.18601e+06 -2.30062e+04 Step Time 2218 2218.00000 Step Time 2219 2219.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.44530e+03 1.36889e+03 1.44322e+04 4.11061e+04 6.65377e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61099e+03 1.23753e+04 1.67459e+05 2.02934e+05 -2.63641e+06 Coul. recip. Potential Pressure (bar) 6.19953e+03 -2.18604e+06 -2.30065e+04 Step Time 2220 2220.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.51637e+03 1.37538e+03 1.44313e+04 4.11055e+04 6.65050e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61108e+03 1.23202e+04 1.67460e+05 2.02956e+05 -2.63647e+06 Coul. recip. Potential Pressure (bar) 6.19856e+03 -2.18605e+06 -2.30070e+04 Step Time 2221 2221.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.43863e+03 1.36833e+03 1.44309e+04 4.11056e+04 6.65339e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61111e+03 1.23885e+04 1.67459e+05 2.02963e+05 -2.63649e+06 Coul. recip. Potential Pressure (bar) 6.19818e+03 -2.18609e+06 -2.30072e+04 Step Time 2222 2222.00000 Step Time 2223 2223.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.47234e+03 1.37106e+03 1.44305e+04 4.11052e+04 6.65127e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61115e+03 1.23443e+04 1.67460e+05 2.02973e+05 -2.63652e+06 Coul. recip. Potential Pressure (bar) 6.19779e+03 -2.18611e+06 -2.30075e+04 Step Time 2224 2224.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.43471e+03 1.36758e+03 1.44297e+04 4.11051e+04 6.65311e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61123e+03 1.24000e+04 1.67460e+05 2.02990e+05 -2.63657e+06 Coul. recip. Potential Pressure (bar) 6.19693e+03 -2.18613e+06 -2.30080e+04 Step Time 2225 2225.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.48566e+03 1.37246e+03 1.44292e+04 4.11046e+04 6.65009e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61126e+03 1.23344e+04 1.67460e+05 2.03001e+05 -2.63660e+06 Coul. recip. Potential Pressure (bar) 6.19647e+03 -2.18616e+06 -2.30082e+04 Step Time 2226 2226.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.43329e+03 1.36812e+03 1.44285e+04 4.11046e+04 6.65308e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61132e+03 1.24149e+04 1.67460e+05 2.03014e+05 -2.63664e+06 Coul. recip. Potential Pressure (bar) 6.19577e+03 -2.18616e+06 -2.30086e+04 Step Time 2227 2227.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.50902e+03 1.37579e+03 1.44281e+04 4.11039e+04 6.64874e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61136e+03 1.23205e+04 1.67460e+05 2.03028e+05 -2.63667e+06 Coul. recip. Potential Pressure (bar) 6.19529e+03 -2.18620e+06 -2.30089e+04 Step Time 2228 2228.00000 Step Time 2229 2229.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.44359e+03 1.36931e+03 1.44278e+04 4.11040e+04 6.65091e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61139e+03 1.23712e+04 1.67460e+05 2.03033e+05 -2.63669e+06 Coul. recip. Potential Pressure (bar) 6.19494e+03 -2.18623e+06 -2.30091e+04 Step Time 2230 2230.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52556e+03 1.37617e+03 1.44266e+04 4.11033e+04 6.64739e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61150e+03 1.23149e+04 1.67460e+05 2.03062e+05 -2.63677e+06 Coul. recip. Potential Pressure (bar) 6.19367e+03 -2.18625e+06 -2.30098e+04 Step Time 2231 2231.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.43550e+03 1.36834e+03 1.44262e+04 4.11034e+04 6.65048e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61153e+03 1.23855e+04 1.67460e+05 2.03067e+05 -2.63679e+06 Coul. recip. Potential Pressure (bar) 6.19331e+03 -2.18629e+06 -2.30100e+04 Step Time 2232 2232.00000 Step Time 2233 2233.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.47508e+03 1.37145e+03 1.44258e+04 4.11029e+04 6.64819e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61157e+03 1.23392e+04 1.67460e+05 2.03078e+05 -2.63682e+06 Coul. recip. Potential Pressure (bar) 6.19286e+03 -2.18632e+06 -2.30103e+04 Step Time 2234 2234.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.43134e+03 1.36784e+03 1.44251e+04 4.11029e+04 6.65036e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61163e+03 1.23971e+04 1.67460e+05 2.03091e+05 -2.63686e+06 Coul. recip. Potential Pressure (bar) 6.19220e+03 -2.18633e+06 -2.30107e+04 Step Time 2235 2235.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49088e+03 1.37332e+03 1.44247e+04 4.11024e+04 6.64702e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61167e+03 1.23287e+04 1.67460e+05 2.03104e+05 -2.63689e+06 Coul. recip. Potential Pressure (bar) 6.19170e+03 -2.18636e+06 -2.30109e+04 Step Time 2236 2236.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.42965e+03 1.36848e+03 1.44240e+04 4.11025e+04 6.65034e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61173e+03 1.24129e+04 1.67460e+05 2.03115e+05 -2.63692e+06 Coul. recip. Potential Pressure (bar) 6.19109e+03 -2.18636e+06 -2.30113e+04 Step Time 2237 2237.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.51812e+03 1.37721e+03 1.44235e+04 4.11018e+04 6.64570e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61177e+03 1.23142e+04 1.67461e+05 2.03129e+05 -2.63696e+06 Coul. recip. Potential Pressure (bar) 6.19052e+03 -2.18639e+06 -2.30116e+04 Step Time 2238 2238.00000 Step Time 2239 2239.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.44213e+03 1.36977e+03 1.44233e+04 4.11019e+04 6.64805e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61180e+03 1.23668e+04 1.67460e+05 2.03134e+05 -2.63697e+06 Coul. recip. Potential Pressure (bar) 6.19026e+03 -2.18643e+06 -2.30118e+04 Step Time 2240 2240.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.53624e+03 1.37670e+03 1.44215e+04 4.11009e+04 6.64405e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61194e+03 1.23103e+04 1.67461e+05 2.03173e+05 -2.63708e+06 Coul. recip. Potential Pressure (bar) 6.18851e+03 -2.18646e+06 -2.30128e+04 Step Time 2241 2241.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.43214e+03 1.36800e+03 1.44212e+04 4.11010e+04 6.64737e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61197e+03 1.23829e+04 1.67461e+05 2.03178e+05 -2.63710e+06 Coul. recip. Potential Pressure (bar) 6.18820e+03 -2.18651e+06 -2.30130e+04 Step Time 2242 2242.00000 Step Time 2243 2243.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.47879e+03 1.37174e+03 1.44207e+04 4.11005e+04 6.64494e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61202e+03 1.23341e+04 1.67461e+05 2.03191e+05 -2.63713e+06 Coul. recip. Potential Pressure (bar) 6.18760e+03 -2.18653e+06 -2.30133e+04 Step Time 2244 2244.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.42770e+03 1.36789e+03 1.44202e+04 4.11005e+04 6.64727e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61207e+03 1.23944e+04 1.67461e+05 2.03202e+05 -2.63716e+06 Coul. recip. Potential Pressure (bar) 6.18710e+03 -2.18655e+06 -2.30136e+04 Step Time 2245 2245.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.49723e+03 1.37421e+03 1.44196e+04 4.10999e+04 6.64374e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61211e+03 1.23229e+04 1.67461e+05 2.03216e+05 -2.63720e+06 Coul. recip. Potential Pressure (bar) 6.18654e+03 -2.18657e+06 -2.30139e+04 Step Time 2246 2246.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.42570e+03 1.36874e+03 1.44191e+04 4.11001e+04 6.64734e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61216e+03 1.24109e+04 1.67461e+05 2.03225e+05 -2.63723e+06 Coul. recip. Potential Pressure (bar) 6.18604e+03 -2.18658e+06 -2.30143e+04 Step Time 2247 2247.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.52891e+03 1.37876e+03 1.44185e+04 4.10993e+04 6.64237e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61221e+03 1.23079e+04 1.67461e+05 2.03240e+05 -2.63727e+06 Coul. recip. Potential Pressure (bar) 6.18538e+03 -2.18659e+06 -2.30146e+04 Step Time 2248 2248.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.43106e+03 1.37141e+03 1.44180e+04 4.10997e+04 6.64768e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61225e+03 1.24358e+04 1.67461e+05 2.03248e+05 -2.63730e+06 Coul. recip. Potential Pressure (bar) 6.18489e+03 -2.18660e+06 -2.30149e+04 Step Time 2249 2249.00000 Step Time 2250 2250.00000 Energies (kJ/mol) Bond Angle U-B Proper Dih. Improper Dih. 5.45196e+03 1.37231e+03 1.44177e+04 4.10990e+04 6.64398e+02 CMAP Dih. LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) -1.61227e+03 1.23486e+04 1.67461e+05 2.03257e+05 -2.63732e+06 Coul. recip. Potential Pressure (bar) 6.18459e+03 -2.18667e+06 -2.30150e+04 Steepest Descents converged to Fmax < 1000 in 2251 steps Potential Energy = -2.1866732e+06 Maximum force = 8.6426373e+02 on atom 16007 Norm of force = 1.2522467e+01 Finished mdrun on rank 0 Tue Aug 16 16:32:48 2022