:-) GROMACS - gmx mdrun, 2022.4 (-: Copyright 1991-2022 The GROMACS Authors. 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. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Cathrine Bergh Christian Blau Eliane Briand Kevin Boyd Oliver Fleetwood Stefan Fleischmann Vytas Gapsys Gaurav Garg Gilles Gouaillardet Alan Gray Victor Holanda M. Eric Irrgang Joe Jordan Christoph Junghans Prashanth Kanduri Sebastian Kehl Sebastian Keller Carsten Kutzner Magnus Lundborg Pascal Merz Dmitry Morozov Szilard Pall Roland Schulz Michael Shirts David van der Spoel Alessandra Villa Sebastian Wingbermuehle Artem Zhmurov Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Herman J.C. Berendsen Par Bjelkmar Viacheslav Bolnykh Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Aleksei Iupinov Dimitrios Karkoulis Peter Kasson Jiri Kraus Per Larsson Justin A. Lemkul Viveca Lindahl Erik Marklund Pieter Meulenhoff Vedran Miletic Teemu Murtola Sander Pronk Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Coordinated by the GROMACS project leaders: Paul Bauer, Berk Hess, and Erik Lindahl GROMACS: gmx mdrun, version 2022.4 Executable: /usr/local/gromacs_2022.4/bin/gmx Data prefix: /usr/local/gromacs_2022.4 Working dir: /home1/hij09373/riboflavin_projects/test/nb_gpu_bonded_cpu_pme_cpu Process ID: 19087 Command line: gmx mdrun -v -nb gpu -pme cpu -bonded cpu -nt 8 -pin on -deffnm npt GROMACS version: 2022.4 Precision: mixed Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 128) GPU support: CUDA SIMD instructions: AVX2_256 CPU FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128 GPU FFT library: cuFFT RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 7.5.0 C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /usr/bin/c++ GNU 7.5.0 C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG CUDA compiler: /usr/local/cuda-11.6/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2021 NVIDIA Corporation;Built on Fri_Dec_17_18:16:03_PST_2021;Cuda compilation tools, release 11.6, V11.6.55;Build cuda_11.6.r11.6/compiler.30794723_0 CUDA compiler flags:-std=c++14;--generate-code=arch=compute_35,code=sm_35;--generate-code=arch=compute_37,code=sm_37;--generate-code=arch=compute_50,code=sm_50;--generate-code=arch=compute_52,code=sm_52;--generate-code=arch=compute_60,code=sm_60;--generate-code=arch=compute_61,code=sm_61;--generate-code=arch=compute_70,code=sm_70;--generate-code=arch=compute_75,code=sm_75;--generate-code=arch=compute_80,code=sm_80;-Wno-deprecated-gpu-targets;--generate-code=arch=compute_53,code=sm_53;--generate-code=arch=compute_80,code=sm_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG CUDA driver: 12.0 CUDA runtime: 11.60 Running on 1 node with total 16 cores, 24 processing units, 1 compatible GPU Hardware detected: CPU info: Vendor: Intel Brand: 12th Gen Intel(R) Core(TM) i9-12900KS Family: 6 Model: 151 Stepping: 2 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0 1] [ 2 3] [ 4 5] [ 6 7] [ 8 9] [ 10 11] [ 12 13] [ 14 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] CPU limit set by OS: -1 Recommended max number of threads: 24 GPU info: Number of GPUs detected: 1 #0: NVIDIA NVIDIA GeForce RTX 3090 Ti, compute cap.: 8.6, ECC: no, stat: compatible ++++ 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.7323393 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 500000 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -402722281 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 500 nstvout = 500 nstfout = 0 nstlog = 500 nstcalcenergy = 100 nstenergy = 500 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.001 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.16 fourier-nx = 52 fourier-ny = 52 fourier-nz = 52 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = C-rescale pcoupltype = Isotropic nstpcouple = 10 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} refcoord-scaling = COM posres-com (3): posres-com[0]= 7.47426e-01 posres-com[1]= 5.04056e-01 posres-com[2]= 8.03219e-01 posres-comB (3): posres-comB[0]= 7.47426e-01 posres-comB[1]= 5.04056e-01 posres-comB[2]= 8.03219e-01 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = true 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 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 grpopts: nrdf: 100599 967.971 ref-t: 300 300 tau-t: 0.1 0.1 annealing: No No annealing-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 80, rlist from 1.001 to 1.147 When checking whether update groups are usable: Domain decomposition is not active, so there is no need for update groups At least one moleculetype does not conform to the requirements for using update groups 1 GPU selected for this run. Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node: PP:0 PP tasks will do (non-perturbed) short-ranged interactions on the GPU PP task will update and constrain coordinates on the CPU Using 1 MPI thread Using 8 OpenMP threads Pinning threads with an auto-selected logical cpu stride of 2 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 0.320163 nm for Ewald Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05 Initialized non-bonded Coulomb Ewald tables, spacing: 9.33e-04 size: 1073 Generated table with 1073 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1073 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1073 data points for 1-4 LJ12. Tabscale = 500 points/nm Long Range LJ corr.: 1.6230e-04 Using GPU 8x8 nonbonded short-range kernels Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning: outer list: updated every 80 steps, buffer 0.147 nm, rlist 1.147 nm inner list: updated every 10 steps, buffer 0.005 nm, rlist 1.005 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 80 steps, buffer 0.286 nm, rlist 1.286 nm inner list: updated every 10 steps, buffer 0.045 nm, rlist 1.045 nm Using Lorentz-Berthelot Lennard-Jones combination rule Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 160 ++++ 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 --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. Bernetti, G. Bussi Pressure control using stochastic cell rescaling J. Chem. Phys. 153 (2020) pp. 114107 -------- -------- --- Thank You --- -------- -------- There are: 50677 Atoms There are: 16767 VSites Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest Started mdrun on rank 0 Thu Feb 16 12:51:56 2023 Step Time 0 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.80144e+02 9.59289e+02 7.31240e+02 2.04586e+01 6.00055e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24589e+03 1.27030e+05 -6.03449e+03 -8.25151e+05 4.22389e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.86752e-02 -6.94995e+05 1.26383e+05 -5.68612e+05 -5.68600e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99318e+02 -1.95890e+02 -1.83514e+02 3.00937e-06 Step Time 500 1.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.40062e+02 9.33592e+02 7.19234e+02 1.31537e+01 5.59680e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27999e+03 1.28638e+05 -6.04386e+03 -8.26124e+05 4.09494e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.91056e+01 -6.94419e+05 1.27200e+05 -5.67220e+05 -5.68456e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01251e+02 -1.96499e+02 -1.48979e+01 2.65375e-06 Step Time 1000 2.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.25443e+02 9.58663e+02 7.19457e+02 2.50321e+01 5.72967e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31095e+03 1.29153e+05 -6.05858e+03 -8.28968e+05 4.15853e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.89533e+01 -6.96704e+05 1.26536e+05 -5.70168e+05 -5.68298e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99679e+02 -1.97456e+02 -1.74605e+01 3.09888e-06 Step Time 1500 3.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.86219e+02 9.01652e+02 7.27018e+02 1.92641e+01 5.62565e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21428e+03 1.27017e+05 -6.06469e+03 -8.26000e+05 4.16912e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.26394e+01 -6.96006e+05 1.26399e+05 -5.69606e+05 -5.68208e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99356e+02 -1.97855e+02 -2.24132e+02 2.96332e-06 Step Time 2000 4.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.96868e+02 1.01757e+03 6.95130e+02 2.60492e+01 5.49138e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18212e+03 1.25701e+05 -6.06283e+03 -8.21557e+05 4.10276e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.73446e+01 -6.92852e+05 1.26894e+05 -5.65958e+05 -5.68148e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00527e+02 -1.97733e+02 -1.35934e+02 2.09354e-06 Step Time 2500 5.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44150e+02 9.00295e+02 7.69031e+02 3.08725e+01 5.58450e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36254e+03 1.28184e+05 -6.07638e+03 -8.26492e+05 4.19420e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.32668e+01 -6.95171e+05 1.26172e+05 -5.68999e+05 -5.67998e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98818e+02 -1.98617e+02 3.61177e+01 2.75156e-06 Step Time 3000 6.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.55868e+02 9.46992e+02 7.12112e+02 2.51684e+01 5.76946e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26333e+03 1.27983e+05 -6.06497e+03 -8.25209e+05 4.09615e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.08747e+01 -6.94233e+05 1.27081e+05 -5.67152e+05 -5.68163e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00971e+02 -1.97873e+02 1.10935e+01 3.01968e-06 Step Time 3500 7.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.87048e+02 9.60308e+02 7.63648e+02 1.75819e+01 5.88725e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33320e+03 1.29113e+05 -6.06813e+03 -8.28212e+05 4.09678e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.13621e+01 -6.95948e+05 1.27807e+05 -5.68141e+05 -5.68121e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02690e+02 -1.98079e+02 1.34605e+02 2.26907e-06 Step Time 4000 8.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67532e+02 8.55657e+02 7.33743e+02 1.69542e+01 5.84487e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32429e+03 1.28370e+05 -6.07782e+03 -8.27696e+05 4.15458e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.80495e+01 -6.96288e+05 1.26997e+05 -5.69290e+05 -5.67948e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00773e+02 -1.98712e+02 -2.15671e+01 2.28923e-06 Step Time 4500 9.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.37100e+02 9.24278e+02 7.64999e+02 2.58646e+01 5.91625e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34123e+03 1.27981e+05 -6.07175e+03 -8.25282e+05 4.09248e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.90801e+01 -6.94206e+05 1.27141e+05 -5.67065e+05 -5.68031e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01112e+02 -1.98315e+02 6.25961e+01 2.19367e-06 Step Time 5000 10.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67867e+02 9.41121e+02 7.31539e+02 1.63155e+01 5.71287e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35962e+03 1.27815e+05 -6.06105e+03 -8.25064e+05 4.16017e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.38656e+01 -6.94099e+05 1.26519e+05 -5.67580e+05 -5.68141e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99640e+02 -1.97617e+02 -2.77319e+01 2.33681e-06 Step Time 5500 11.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.21968e+02 8.77977e+02 7.57162e+02 2.84328e+01 5.98842e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32983e+03 1.27176e+05 -6.06151e+03 -8.25041e+05 4.09858e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.66921e+01 -6.94837e+05 1.26207e+05 -5.68630e+05 -5.68140e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98900e+02 -1.97647e+02 -7.60424e+01 2.18420e-06 Step Time 6000 12.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.19578e+02 9.49621e+02 7.70722e+02 3.17068e+01 5.87541e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31473e+03 1.28787e+05 -6.07495e+03 -8.26335e+05 4.08044e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.24568e+01 -6.94476e+05 1.25822e+05 -5.68654e+05 -5.67949e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97989e+02 -1.98524e+02 1.06209e+02 2.91272e-06 Step Time 6500 13.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.72695e+02 9.08092e+02 7.29086e+02 2.84639e+01 5.50346e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33035e+03 1.26846e+05 -6.08572e+03 -8.24911e+05 4.08876e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.21708e+01 -6.94960e+05 1.27389e+05 -5.67572e+05 -5.67782e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01699e+02 -1.99227e+02 -7.91707e+01 2.52295e-06 Step Time 7000 14.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63121e+02 9.01587e+02 6.95425e+02 2.84915e+01 5.74431e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32559e+03 1.27739e+05 -6.08929e+03 -8.26454e+05 4.08920e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.75167e+01 -6.95729e+05 1.26279e+05 -5.69450e+05 -5.67726e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99070e+02 -1.99461e+02 -7.53300e+01 2.34294e-06 step 7280: timed with pme grid 52 52 52, coulomb cutoff 1.000: 187.6 M-cycles step 7440: timed with pme grid 44 44 44, coulomb cutoff 1.136: 175.4 M-cycles Step Time 7500 15.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.92850e+02 8.96564e+02 7.30442e+02 3.70751e+01 5.79206e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28849e+03 1.28476e+05 -6.09390e+03 -8.25033e+05 1.90277e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.26926e+01 -6.95731e+05 1.26635e+05 -5.69096e+05 -5.67698e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99913e+02 -1.99763e+02 7.98550e+01 2.52298e-06 step 7600: timed with pme grid 40 40 40, coulomb cutoff 1.250: 172.4 M-cycles step 7760: timed with pme grid 36 36 36, coulomb cutoff 1.389: 197.6 M-cycles step 7920: timed with pme grid 40 40 40, coulomb cutoff 1.250: 171.4 M-cycles Step Time 8000 16.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.82106e+02 8.42158e+02 7.11558e+02 2.92057e+01 5.77979e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27638e+03 1.28356e+05 -6.08714e+03 -8.24255e+05 2.26996e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53602e+01 -6.94831e+05 1.26055e+05 -5.68777e+05 -5.67700e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98540e+02 -1.99321e+02 4.48562e+01 2.68449e-06 step 8080: timed with pme grid 42 42 42, coulomb cutoff 1.190: 194.2 M-cycles step 8240: timed with pme grid 44 44 44, coulomb cutoff 1.136: 174.5 M-cycles step 8400: timed with pme grid 48 48 48, coulomb cutoff 1.042: 182.5 M-cycles Step Time 8500 17.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.01022e+02 9.34117e+02 7.56399e+02 2.80996e+01 5.71259e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30729e+03 1.29082e+05 -6.07700e+03 -8.27611e+05 4.15100e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57900e+01 -6.95390e+05 1.26550e+05 -5.68841e+05 -5.67848e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99712e+02 -1.98658e+02 1.17327e+02 3.32811e-06 step 8560: timed with pme grid 52 52 52, coulomb cutoff 1.000: 215.2 M-cycles optimal pme grid 40 40 40, coulomb cutoff 1.250 Step Time 9000 18.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44114e+02 8.97788e+02 7.01190e+02 2.20165e+01 5.79270e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30005e+03 1.28014e+05 -6.07974e+03 -8.24747e+05 1.87246e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.90735e+01 -6.96008e+05 1.27286e+05 -5.68722e+05 -5.67760e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01455e+02 -1.98837e+02 7.67420e+00 3.32734e-06 Step Time 9500 19.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73403e+02 9.40580e+02 7.04502e+02 3.62231e+01 5.57361e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29124e+03 1.30693e+05 -6.07629e+03 -8.27612e+05 1.92108e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.97817e+01 -6.96101e+05 1.26674e+05 -5.69427e+05 -5.67841e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00006e+02 -1.98611e+02 1.75246e+02 2.72907e-06 Step Time 10000 20.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.53352e+02 9.21107e+02 7.37992e+02 2.13137e+01 6.03585e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25620e+03 1.27610e+05 -6.09029e+03 -8.24996e+05 1.88509e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.03457e+02 -6.96594e+05 1.27153e+05 -5.69441e+05 -5.67603e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01141e+02 -1.99527e+02 -1.01949e+02 2.47375e-06 Step Time 10500 21.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77996e+02 9.26190e+02 7.64877e+02 2.02760e+01 5.56757e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27056e+03 1.27566e+05 -6.08898e+03 -8.24897e+05 2.02852e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.39228e+01 -6.96400e+05 1.26783e+05 -5.69617e+05 -5.67670e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00265e+02 -1.99441e+02 -8.31361e+01 2.40693e-06 Step Time 11000 22.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64300e+02 9.55668e+02 7.33971e+02 1.96665e+01 5.79655e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27200e+03 1.27857e+05 -6.05669e+03 -8.23882e+05 1.88310e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.05410e+01 -6.95192e+05 1.26180e+05 -5.69012e+05 -5.68055e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98837e+02 -1.97333e+02 -4.96704e+01 3.18963e-06 Step Time 11500 23.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.12876e+02 9.02406e+02 7.13913e+02 2.55751e+01 5.71806e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28482e+03 1.28849e+05 -6.06251e+03 -8.25505e+05 1.98170e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.31549e+01 -6.95732e+05 1.27727e+05 -5.68005e+05 -5.68032e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02500e+02 -1.97712e+02 1.86246e+01 2.74641e-06 Step Time 12000 24.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.56253e+02 9.08069e+02 7.32369e+02 2.18061e+01 5.83511e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32118e+03 1.29637e+05 -6.07385e+03 -8.25806e+05 1.91032e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.33825e+01 -6.95316e+05 1.26345e+05 -5.68971e+05 -5.67804e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99227e+02 -1.98452e+02 1.58849e+02 3.37062e-06 Step Time 12500 25.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.35918e+02 9.61650e+02 7.61979e+02 2.09307e+01 5.66757e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22310e+03 1.28291e+05 -6.06259e+03 -8.23227e+05 1.96866e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.25143e+01 -6.93967e+05 1.26967e+05 -5.67000e+05 -5.67912e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00701e+02 -1.97718e+02 6.86568e+01 2.42722e-06 Step Time 13000 26.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.84286e+02 9.48977e+02 7.34828e+02 2.70212e+01 5.94434e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30633e+03 1.27340e+05 -6.07097e+03 -8.21726e+05 1.95995e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.16313e+01 -6.93430e+05 1.26591e+05 -5.66839e+05 -5.67800e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99810e+02 -1.98264e+02 2.35839e+01 3.49466e-06 Step Time 13500 27.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63443e+02 8.96485e+02 7.56978e+02 2.69029e+01 5.91203e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29523e+03 1.28740e+05 -6.07893e+03 -8.24995e+05 1.84166e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.72894e+01 -6.95485e+05 1.26992e+05 -5.68493e+05 -5.67729e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00759e+02 -1.98784e+02 1.20128e+02 3.16055e-06 Step Time 14000 28.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.72846e+02 9.50528e+02 7.26493e+02 1.92966e+01 5.80011e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23688e+03 1.26925e+05 -6.07922e+03 -8.22688e+05 1.98650e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.83767e+01 -6.94910e+05 1.26406e+05 -5.68504e+05 -5.67711e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99372e+02 -1.98803e+02 -1.04039e+02 2.23897e-06 Step Time 14500 29.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.79242e+02 9.50642e+02 7.50135e+02 2.33500e+01 5.71899e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31951e+03 1.28367e+05 -6.08666e+03 -8.23355e+05 1.88119e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84805e+01 -6.94130e+05 1.27221e+05 -5.66909e+05 -5.67587e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01303e+02 -1.99289e+02 4.94846e+01 2.55679e-06 Step Time 15000 30.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.84029e+02 9.12163e+02 7.75328e+02 3.61014e+01 5.62897e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25231e+03 1.27164e+05 -6.08971e+03 -8.22980e+05 1.91891e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.61655e+01 -6.94978e+05 1.27972e+05 -5.67006e+05 -5.67533e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.03080e+02 -1.99489e+02 -1.03057e+02 3.41153e-06 Step Time 15500 31.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.22914e+02 9.13406e+02 7.28519e+02 2.59493e+01 5.96170e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25671e+03 1.27972e+05 -6.07938e+03 -8.24544e+05 1.88805e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.37051e+01 -6.95836e+05 1.25990e+05 -5.69846e+05 -5.67694e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98387e+02 -1.98814e+02 -8.04508e+01 1.97381e-06 Step Time 16000 32.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.53241e+02 8.95669e+02 7.23453e+02 2.37688e+01 5.97401e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.42957e+03 1.27106e+05 -6.08629e+03 -8.22687e+05 1.93671e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.84033e+01 -6.94649e+05 1.25634e+05 -5.69015e+05 -5.67486e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97542e+02 -1.99265e+02 -5.41715e+01 2.35344e-06 Step Time 16500 33.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.05167e+02 9.74793e+02 7.11223e+02 2.25515e+01 6.08773e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30551e+03 1.28234e+05 -6.09429e+03 -8.24160e+05 1.94529e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.13233e+02 -6.95033e+05 1.25602e+05 -5.69431e+05 -5.67434e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97468e+02 -1.99789e+02 1.59826e+02 2.23737e-06 Step Time 17000 34.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62690e+02 9.06089e+02 6.95801e+02 2.46949e+01 6.15063e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37476e+03 1.26404e+05 -6.09827e+03 -8.20948e+05 1.83311e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.26915e+01 -6.93737e+05 1.26906e+05 -5.66831e+05 -5.67401e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00556e+02 -2.00049e+02 2.27538e+01 2.68995e-06 Step Time 17500 35.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.94194e+02 8.63258e+02 7.69972e+02 2.12414e+01 5.46000e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32960e+03 1.26460e+05 -6.10170e+03 -8.21687e+05 1.89707e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.48403e+01 -6.94432e+05 1.26794e+05 -5.67639e+05 -5.67343e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00290e+02 -2.00274e+02 -6.93025e+01 2.26408e-06 Step Time 18000 36.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.10185e+02 8.73111e+02 7.40516e+02 1.77642e+01 5.88754e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29589e+03 1.27428e+05 -6.08868e+03 -8.23213e+05 2.01640e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.02378e+01 -6.94851e+05 1.26201e+05 -5.68650e+05 -5.67514e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98886e+02 -1.99421e+02 2.08749e+01 3.22983e-06 Step Time 18500 37.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.45786e+02 8.97584e+02 7.14193e+02 2.09155e+01 5.89273e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25254e+03 1.28059e+05 -6.07222e+03 -8.24030e+05 1.93901e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.15638e+01 -6.95232e+05 1.25972e+05 -5.69260e+05 -5.67701e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98344e+02 -1.98345e+02 2.51306e+01 2.91761e-06 Step Time 19000 38.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.58726e+02 9.07119e+02 7.43558e+02 2.17011e+01 6.28545e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38240e+03 1.28476e+05 -6.04921e+03 -8.24217e+05 1.95656e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.16754e+01 -6.94700e+05 1.26525e+05 -5.68175e+05 -5.68035e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99654e+02 -1.96846e+02 -2.71276e+01 3.86416e-06 Step Time 19500 39.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.52722e+02 8.46854e+02 7.46037e+02 1.96376e+01 5.91424e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37874e+03 1.28491e+05 -6.04869e+03 -8.24393e+05 1.88185e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.86736e+01 -6.95045e+05 1.27188e+05 -5.67858e+05 -5.68026e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01224e+02 -1.96813e+02 -5.66548e+00 2.74046e-06 Step Time 20000 40.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.19944e+02 8.92646e+02 7.29912e+02 2.74069e+01 5.49836e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30587e+03 1.27816e+05 -6.06463e+03 -8.24432e+05 1.95946e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.36792e+01 -6.95732e+05 1.26546e+05 -5.69186e+05 -5.67813e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99703e+02 -1.97851e+02 -1.30081e+02 3.00158e-06 Step Time 20500 41.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.06454e+02 8.76277e+02 7.15676e+02 2.96765e+01 5.45117e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31293e+03 1.29940e+05 -6.08478e+03 -8.26621e+05 1.87121e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47710e+01 -6.95944e+05 1.25861e+05 -5.70083e+05 -5.67501e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98081e+02 -1.99166e+02 7.90035e+01 2.75931e-06 Step Time 21000 42.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83077e+02 9.06177e+02 6.87051e+02 1.67732e+01 5.77550e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26110e+03 1.27187e+05 -6.08302e+03 -8.23537e+05 1.86693e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.35702e+01 -6.95641e+05 1.26335e+05 -5.69306e+05 -5.67541e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99204e+02 -1.99051e+02 -1.67736e+02 3.16035e-06 Step Time 21500 43.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.31331e+02 9.58384e+02 7.06974e+02 1.95435e+01 5.95420e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38401e+03 1.28250e+05 -6.08087e+03 -8.22490e+05 1.97756e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.57821e+01 -6.93262e+05 1.27733e+05 -5.65529e+05 -5.67530e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02515e+02 -1.98911e+02 1.17969e+02 3.90586e-06 Step Time 22000 44.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.35429e+02 9.36947e+02 7.27645e+02 2.58290e+01 5.69293e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27143e+03 1.28562e+05 -6.04453e+03 -8.24389e+05 1.85154e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.00841e+02 -6.95053e+05 1.26722e+05 -5.68330e+05 -5.68024e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00121e+02 -1.96543e+02 -5.01583e+01 3.00173e-06 Step Time 22500 45.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.99065e+02 8.84323e+02 7.24450e+02 2.56343e+01 5.74782e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37942e+03 1.28564e+05 -6.05502e+03 -8.24356e+05 1.92187e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.60122e+01 -6.94851e+05 1.26520e+05 -5.68330e+05 -5.67903e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99643e+02 -1.97225e+02 4.14817e+01 2.76835e-06 Step Time 23000 46.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73396e+02 9.57771e+02 7.41725e+02 2.30876e+01 5.83004e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34027e+03 1.28167e+05 -6.06963e+03 -8.22794e+05 1.86752e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.98664e+01 -6.93740e+05 1.26903e+05 -5.66838e+05 -5.67657e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00548e+02 -1.98177e+02 1.47767e+02 3.41862e-06 Step Time 23500 47.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.32571e+02 8.50057e+02 7.65277e+02 2.63602e+01 5.78085e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29724e+03 1.28420e+05 -6.07433e+03 -8.23236e+05 1.85366e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.57169e+01 -6.94092e+05 1.26523e+05 -5.67569e+05 -5.67587e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99649e+02 -1.98483e+02 1.16341e+02 3.25816e-06 Step Time 24000 48.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.07717e+02 8.86155e+02 7.36221e+02 2.08766e+01 5.71078e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28575e+03 1.28103e+05 -6.06234e+03 -8.23962e+05 1.88808e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.69168e+01 -6.95038e+05 1.26364e+05 -5.68674e+05 -5.67719e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99272e+02 -1.97701e+02 -7.53601e+01 2.78236e-06 Step Time 24500 49.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.11651e+02 8.89031e+02 7.41639e+02 2.87597e+01 5.74647e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34903e+03 1.28850e+05 -6.07980e+03 -8.24714e+05 1.94262e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.69150e+01 -6.95019e+05 1.25910e+05 -5.69110e+05 -5.67473e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98196e+02 -1.98840e+02 6.81922e+01 2.16741e-06 Step Time 25000 50.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.57553e+02 8.80342e+02 7.30608e+02 3.23699e+01 6.00915e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.41376e+03 1.27965e+05 -6.08831e+03 -8.24135e+05 1.96107e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.64442e+01 -6.95206e+05 1.25903e+05 -5.69303e+05 -5.67367e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98180e+02 -1.99397e+02 1.29735e+00 2.28205e-06 Step Time 25500 51.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.80918e+02 8.19072e+02 7.27488e+02 1.99347e+01 5.71213e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25880e+03 1.28300e+05 -6.08344e+03 -8.25165e+05 1.95210e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.11875e+01 -6.96128e+05 1.26191e+05 -5.69936e+05 -5.67384e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98864e+02 -1.99079e+02 6.20521e+01 2.96391e-06 Step Time 26000 52.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.19713e+02 8.95791e+02 7.29484e+02 2.12051e+01 5.65720e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23734e+03 1.27912e+05 -6.10196e+03 -8.24515e+05 1.88142e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.62210e+01 -6.95878e+05 1.26252e+05 -5.69626e+05 -5.67139e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99007e+02 -2.00291e+02 3.07290e+01 2.52966e-06 Step Time 26500 53.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.46551e+02 9.20430e+02 7.29690e+02 3.45975e+01 6.10965e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34366e+03 1.28441e+05 -6.10875e+03 -8.25301e+05 1.89491e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.23488e+01 -6.95996e+05 1.26988e+05 -5.69008e+05 -5.67069e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00750e+02 -2.00737e+02 1.60770e+02 3.15910e-06 Step Time 27000 54.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.11346e+02 8.84534e+02 7.31005e+02 2.88441e+01 5.91918e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22681e+03 1.29011e+05 -6.09829e+03 -8.25862e+05 1.88852e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.71687e+01 -6.96129e+05 1.27103e+05 -5.69026e+05 -5.67143e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01023e+02 -2.00051e+02 1.60410e+02 2.91848e-06 Step Time 27500 55.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.81809e+02 8.78063e+02 7.09494e+02 1.74967e+01 5.60806e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28565e+03 1.29700e+05 -6.07889e+03 -8.27364e+05 1.87686e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.40908e+01 -6.96979e+05 1.26471e+05 -5.70508e+05 -5.67376e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99525e+02 -1.98781e+02 8.49210e+01 2.76112e-06 Step Time 28000 56.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44332e+02 9.38653e+02 7.48917e+02 1.90806e+01 5.82587e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24664e+03 1.29503e+05 -6.09474e+03 -8.26098e+05 1.98112e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.10403e+01 -6.95777e+05 1.26308e+05 -5.69470e+05 -5.67212e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99139e+02 -1.99818e+02 1.49597e+02 3.98381e-06 Step Time 28500 57.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.66735e+02 8.85754e+02 7.30089e+02 1.83605e+01 5.91775e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29153e+03 1.27131e+05 -6.10040e+03 -8.22165e+05 1.90849e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.08505e+02 -6.94233e+05 1.27100e+05 -5.67133e+05 -5.67122e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01014e+02 -2.00189e+02 7.18786e+01 3.18441e-06 Step Time 29000 58.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.40987e+02 9.18052e+02 7.59549e+02 3.00228e+01 5.35835e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31033e+03 1.28062e+05 -6.09244e+03 -8.24276e+05 1.84577e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.96846e+01 -6.95386e+05 1.26605e+05 -5.68781e+05 -5.67176e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99843e+02 -1.99667e+02 -5.33543e+01 2.74832e-06 Step Time 29500 59.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.43839e+02 8.72270e+02 7.45388e+02 2.96358e+01 6.01407e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38807e+03 1.29241e+05 -6.09097e+03 -8.26233e+05 1.88935e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.70582e+01 -6.96136e+05 1.26243e+05 -5.69892e+05 -5.67240e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98986e+02 -1.99571e+02 1.28563e+02 3.32119e-06 Step Time 30000 60.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83422e+02 8.89424e+02 7.21887e+02 1.66204e+01 5.94749e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32170e+03 1.29012e+05 -6.06647e+03 -8.27597e+05 1.91291e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.66434e+01 -6.97725e+05 1.26389e+05 -5.71336e+05 -5.67588e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99332e+02 -1.97970e+02 -5.47802e+01 2.96603e-06 Step Time 30500 61.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85694e+02 9.85656e+02 7.55183e+02 2.66779e+01 5.67501e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35495e+03 1.28288e+05 -6.06190e+03 -8.24479e+05 1.92087e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.12672e+01 -6.95186e+05 1.27329e+05 -5.67857e+05 -5.67572e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01558e+02 -1.97673e+02 -2.46243e+01 4.29348e-06 Step Time 31000 62.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85008e+02 9.53585e+02 7.33892e+02 2.91561e+01 5.99639e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37303e+03 1.29812e+05 -6.07395e+03 -8.25036e+05 1.93718e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72336e+01 -6.94219e+05 1.27572e+05 -5.66647e+05 -5.67411e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02133e+02 -1.98458e+02 1.47096e+02 2.78209e-06 Step Time 31500 63.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.79070e+02 9.01474e+02 7.01693e+02 2.16245e+01 5.64658e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32121e+03 1.28298e+05 -6.07335e+03 -8.23709e+05 1.80282e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.20032e+01 -6.94719e+05 1.26297e+05 -5.68423e+05 -5.67357e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99113e+02 -1.98420e+02 -1.88836e+01 2.83463e-06 Step Time 32000 64.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.72930e+02 9.66745e+02 7.59055e+02 2.67681e+01 5.99940e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34993e+03 1.26629e+05 -6.05696e+03 -8.21918e+05 1.89230e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.14547e+01 -6.94296e+05 1.26358e+05 -5.67938e+05 -5.67610e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99258e+02 -1.97351e+02 -1.86805e+02 2.77363e-06 Step Time 32500 65.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.21378e+02 9.19883e+02 7.30548e+02 2.50291e+01 5.54022e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33317e+03 1.27808e+05 -6.06138e+03 -8.24179e+05 1.93683e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.23044e+01 -6.95439e+05 1.26234e+05 -5.69206e+05 -5.67534e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98963e+02 -1.97638e+02 -9.59067e+01 2.47148e-06 Step Time 33000 66.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.53514e+02 9.42331e+02 7.40001e+02 2.08150e+01 5.80376e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38222e+03 1.28452e+05 -6.06742e+03 -8.24127e+05 1.85869e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.63967e+01 -6.94788e+05 1.27075e+05 -5.67713e+05 -5.67504e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00956e+02 -1.98032e+02 3.85059e+01 3.14555e-06 Step Time 33500 67.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.41689e+02 8.92569e+02 7.10499e+02 1.64886e+01 5.83124e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31263e+03 1.28100e+05 -6.06781e+03 -8.25771e+05 1.91639e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.20813e+01 -6.96903e+05 1.26513e+05 -5.70390e+05 -5.67505e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99626e+02 -1.98058e+02 -5.37775e+01 2.59680e-06 Step Time 34000 68.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.21629e+02 9.28184e+02 7.35274e+02 2.55109e+01 5.70921e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36871e+03 1.27569e+05 -6.06665e+03 -8.22116e+05 1.91367e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.35703e+01 -6.93575e+05 1.25512e+05 -5.68063e+05 -5.67437e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97255e+02 -1.97982e+02 3.13514e+01 2.49357e-06 Step Time 34500 69.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.14090e+02 9.43319e+02 7.43164e+02 1.41697e+01 6.01899e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34550e+03 1.27669e+05 -6.07844e+03 -8.23302e+05 1.87028e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.73619e+01 -6.94791e+05 1.25888e+05 -5.68904e+05 -5.67288e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98144e+02 -1.98752e+02 -6.36192e+00 2.72675e-06 Step Time 35000 70.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70609e+02 9.16057e+02 7.11641e+02 2.80362e+01 5.70721e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29973e+03 1.26739e+05 -6.07399e+03 -8.23322e+05 1.81105e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.47041e+01 -6.95865e+05 1.26703e+05 -5.69162e+05 -5.67362e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00076e+02 -1.98461e+02 -1.70243e+02 2.34477e-06 Step Time 35500 71.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.72042e+02 8.61994e+02 7.13868e+02 2.18781e+01 6.03028e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28904e+03 1.27465e+05 -6.08704e+03 -8.23115e+05 1.93058e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.75774e+01 -6.94867e+05 1.26094e+05 -5.68773e+05 -5.67133e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98632e+02 -1.99314e+02 -3.69536e+01 2.51064e-06 Step Time 36000 72.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.81670e+02 9.09671e+02 7.47779e+02 2.80788e+01 5.72309e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23917e+03 1.26923e+05 -6.08547e+03 -8.22302e+05 1.96248e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.00257e+01 -6.94543e+05 1.26481e+05 -5.68062e+05 -5.67138e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99550e+02 -1.99212e+02 -7.17186e+01 2.39646e-06 Step Time 36500 73.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83921e+02 9.32475e+02 7.12248e+02 2.51655e+01 5.81833e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30678e+03 1.27852e+05 -6.09814e+03 -8.23292e+05 1.91999e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.59815e+01 -6.94600e+05 1.26719e+05 -5.67880e+05 -5.66943e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00114e+02 -2.00041e+02 6.50336e+01 2.81453e-06 Step Time 37000 74.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.61205e+02 8.37077e+02 7.51883e+02 2.51087e+01 6.03887e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37812e+03 1.28625e+05 -6.09383e+03 -8.23658e+05 1.83210e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.56374e+01 -6.94262e+05 1.26400e+05 -5.67862e+05 -5.67046e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99358e+02 -1.99759e+02 1.91129e+02 2.85711e-06 Step Time 37500 75.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.56645e+02 9.48732e+02 7.37101e+02 3.27838e+01 5.82922e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24935e+03 1.29051e+05 -6.09541e+03 -8.25455e+05 1.89388e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.62073e+01 -6.95601e+05 1.26208e+05 -5.69393e+05 -5.67023e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98904e+02 -1.99862e+02 1.15229e+02 2.77819e-06 Step Time 38000 76.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.96146e+02 8.93227e+02 7.64193e+02 2.69562e+01 5.64645e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29419e+03 1.28627e+05 -6.07496e+03 -8.23365e+05 1.93141e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.03252e+02 -6.93839e+05 1.26625e+05 -5.67214e+05 -5.67229e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99891e+02 -1.98525e+02 9.56508e+01 2.88266e-06 Step Time 38500 77.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.06232e+02 8.77118e+02 7.77789e+02 3.27341e+01 5.88894e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28341e+03 1.27028e+05 -6.06819e+03 -8.22841e+05 1.82867e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.34068e+01 -6.95023e+05 1.26589e+05 -5.68434e+05 -5.67376e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99806e+02 -1.98083e+02 -1.08543e+02 2.34813e-06 Step Time 39000 78.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.34761e+02 9.41445e+02 7.35282e+02 2.96325e+01 5.69265e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27628e+03 1.27338e+05 -6.06642e+03 -8.21805e+05 1.86237e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.54942e+01 -6.93699e+05 1.26010e+05 -5.67688e+05 -5.67370e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98435e+02 -1.97967e+02 -3.96303e+01 2.69178e-06 Step Time 39500 79.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.72152e+02 9.58894e+02 7.52012e+02 3.03226e+01 5.54660e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.44364e+03 1.26285e+05 -6.06059e+03 -8.22791e+05 1.88457e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.08333e+02 -6.95462e+05 1.27961e+05 -5.67501e+05 -5.67420e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.03055e+02 -1.97587e+02 -2.39458e+02 2.64567e-06 Step Time 40000 80.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.49431e+02 8.89283e+02 7.24353e+02 2.66082e+01 5.84200e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35207e+03 1.27790e+05 -6.06831e+03 -8.24069e+05 1.92479e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.77091e+01 -6.95419e+05 1.27434e+05 -5.67985e+05 -5.67359e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01807e+02 -1.98090e+02 -1.96861e+01 2.67068e-06 Step Time 40500 81.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.59005e+02 9.52599e+02 7.30472e+02 2.58089e+01 5.98353e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.44321e+03 1.27168e+05 -6.08251e+03 -8.22538e+05 1.97395e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.24043e+01 -6.94277e+05 1.26668e+05 -5.67610e+05 -5.67074e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99991e+02 -1.99018e+02 -3.73291e+01 2.62770e-06 Step Time 41000 82.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.22568e+02 8.73277e+02 7.27807e+02 3.11661e+01 5.63902e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31828e+03 1.27466e+05 -6.07942e+03 -8.23143e+05 1.94460e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68486e+01 -6.94808e+05 1.27357e+05 -5.67451e+05 -5.67172e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01624e+02 -1.98815e+02 -2.11106e+01 2.76928e-06 Step Time 41500 83.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.74296e+02 8.57480e+02 7.30443e+02 2.13985e+01 5.83992e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30185e+03 1.29349e+05 -6.07240e+03 -8.25600e+05 1.89041e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.90168e+01 -6.95485e+05 1.26959e+05 -5.68525e+05 -5.67251e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00683e+02 -1.98357e+02 7.46774e+01 3.27752e-06 Step Time 42000 84.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.47450e+02 9.17389e+02 6.96689e+02 1.74543e+01 5.79036e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32909e+03 1.27408e+05 -6.07062e+03 -8.23258e+05 1.94191e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.06032e+01 -6.95021e+05 1.26602e+05 -5.68419e+05 -5.67267e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99836e+02 -1.98241e+02 -5.43156e+01 3.96238e-06 Step Time 42500 85.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67263e+02 8.75095e+02 7.48646e+02 3.20027e+01 5.49175e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36483e+03 1.29020e+05 -6.07365e+03 -8.25443e+05 1.85982e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.02077e+02 -6.95597e+05 1.26440e+05 -5.69158e+05 -5.67177e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99452e+02 -1.98439e+02 6.59764e+01 3.21631e-06 Step Time 43000 86.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.22490e+02 9.47231e+02 7.38586e+02 2.60990e+01 5.88479e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33255e+03 1.29181e+05 -6.06679e+03 -8.25728e+05 1.99513e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.24568e+02 -6.95439e+05 1.27431e+05 -5.68008e+05 -5.67285e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01799e+02 -1.97992e+02 8.02883e+01 2.63441e-06 Step Time 43500 87.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67766e+02 8.84530e+02 7.09250e+02 3.46244e+01 5.62480e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30270e+03 1.26873e+05 -6.06818e+03 -8.22438e+05 1.89970e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62122e+01 -6.94806e+05 1.26781e+05 -5.68025e+05 -5.67256e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00261e+02 -1.98082e+02 -9.51756e+01 2.47365e-06 Step Time 44000 88.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73631e+02 8.68813e+02 7.71175e+02 2.73574e+01 5.75849e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36933e+03 1.28751e+05 -6.08203e+03 -8.24801e+05 1.91222e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.34267e+01 -6.95171e+05 1.27314e+05 -5.67856e+05 -5.67060e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01523e+02 -1.98987e+02 7.21085e+01 3.36722e-06 Step Time 44500 89.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.24780e+02 9.22313e+02 7.41002e+02 2.91422e+01 5.84544e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34208e+03 1.26610e+05 -6.08591e+03 -8.22371e+05 1.90284e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.37277e+01 -6.94927e+05 1.26778e+05 -5.68149e+05 -5.67001e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00254e+02 -1.99240e+02 -1.21728e+02 2.80043e-06 Step Time 45000 90.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.88758e+02 8.44893e+02 7.39540e+02 3.40049e+01 5.80242e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35006e+03 1.27719e+05 -6.08319e+03 -8.23814e+05 1.98568e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81677e+01 -6.95186e+05 1.26018e+05 -5.69169e+05 -5.67022e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98452e+02 -1.99062e+02 4.94288e+01 4.26525e-06 Step Time 45500 91.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.50730e+02 9.23743e+02 7.01651e+02 2.49957e+01 5.82500e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31034e+03 1.28615e+05 -6.08196e+03 -8.25075e+05 1.94781e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.23895e+01 -6.95628e+05 1.26835e+05 -5.68793e+05 -5.67069e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00388e+02 -1.98982e+02 1.21555e+02 2.35222e-06 Step Time 46000 92.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.09616e+02 9.09744e+02 7.57041e+02 3.57984e+01 5.75127e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36448e+03 1.28508e+05 -6.07584e+03 -8.25371e+05 1.89473e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.42619e+01 -6.95908e+05 1.26616e+05 -5.69292e+05 -5.67121e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99870e+02 -1.98582e+02 5.00575e+01 2.57797e-06 Step Time 46500 93.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.07865e+02 8.72800e+02 7.43479e+02 2.69038e+01 5.72524e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33840e+03 1.27696e+05 -6.08041e+03 -8.23709e+05 1.91116e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.77898e+01 -6.95142e+05 1.27102e+05 -5.68040e+05 -5.67070e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01019e+02 -1.98880e+02 1.04411e+00 2.56544e-06 Step Time 47000 94.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.36320e+02 9.63644e+02 7.13788e+02 2.07373e+01 5.84555e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.42377e+03 1.28008e+05 -6.08690e+03 -8.23508e+05 1.92899e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.01074e+01 -6.94525e+05 1.26547e+05 -5.67978e+05 -5.66960e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99705e+02 -1.99305e+02 6.71898e+01 2.78257e-06 Step Time 47500 95.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.39079e+02 9.63804e+02 7.01114e+02 2.62770e+01 5.80116e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30815e+03 1.29004e+05 -6.08713e+03 -8.24946e+05 1.95145e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.70245e+01 -6.95101e+05 1.26516e+05 -5.68585e+05 -5.66930e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99633e+02 -1.99320e+02 1.31606e+02 2.40540e-06 Step Time 48000 96.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67567e+02 8.94617e+02 6.95741e+02 2.62299e+01 5.75266e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37317e+03 1.27904e+05 -6.09192e+03 -8.24861e+05 1.83613e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.43323e+01 -6.96206e+05 1.26415e+05 -5.69791e+05 -5.66817e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99394e+02 -1.99633e+02 -5.24959e+01 2.27572e-06 Step Time 48500 97.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71388e+02 8.76340e+02 7.07156e+02 2.40661e+01 5.97639e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34813e+03 1.27961e+05 -6.09313e+03 -8.25019e+05 1.85612e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.51836e+01 -6.96314e+05 1.26803e+05 -5.69512e+05 -5.66849e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00311e+02 -1.99713e+02 3.31872e+01 2.89646e-06 Step Time 49000 98.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.94711e+02 9.34742e+02 7.18987e+02 2.34498e+01 5.81341e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36116e+03 1.26997e+05 -6.07398e+03 -8.21809e+05 1.84687e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.75070e+01 -6.93968e+05 1.26258e+05 -5.67710e+05 -5.67038e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99020e+02 -1.98461e+02 -6.91734e+01 2.44795e-06 Step Time 49500 99.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.49863e+02 9.15679e+02 7.34271e+02 2.40306e+01 5.76434e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36442e+03 1.28258e+05 -6.09223e+03 -8.23696e+05 1.84148e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.94578e+01 -6.94654e+05 1.26579e+05 -5.68075e+05 -5.66874e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99782e+02 -1.99654e+02 2.08854e+02 2.29715e-06 Step Time 50000 100.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.05070e+02 9.20423e+02 7.56047e+02 2.36009e+01 5.68140e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26954e+03 1.29016e+05 -6.07770e+03 -8.26200e+05 1.88147e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.77282e+01 -6.96380e+05 1.26732e+05 -5.69648e+05 -5.66959e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00143e+02 -1.98704e+02 8.11692e+01 2.66774e-06 Step Time 50500 101.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.48963e+02 8.71627e+02 7.55342e+02 3.37773e+01 6.09999e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32632e+03 1.29685e+05 -6.09137e+03 -8.27034e+05 1.92898e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.95033e+01 -6.96506e+05 1.26369e+05 -5.70137e+05 -5.66817e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99284e+02 -1.99597e+02 2.48907e+02 2.19667e-06 Step Time 51000 102.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.35558e+02 9.16628e+02 7.49709e+02 3.19046e+01 5.86348e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39822e+03 1.27398e+05 -6.07614e+03 -8.23682e+05 1.89124e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.57863e+01 -6.95375e+05 1.26574e+05 -5.68800e+05 -5.66999e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99770e+02 -1.98602e+02 2.44620e+01 2.51058e-06 Step Time 51500 103.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.35849e+02 9.40443e+02 7.60841e+02 2.79174e+01 5.91707e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25370e+03 1.27101e+05 -6.05053e+03 -8.22807e+05 1.89445e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.97231e+01 -6.94892e+05 1.26869e+05 -5.68023e+05 -5.67353e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00469e+02 -1.96933e+02 -1.40527e+02 2.78367e-06 Step Time 52000 104.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73474e+02 9.06089e+02 7.17263e+02 2.51761e+01 5.80031e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23165e+03 1.27659e+05 -6.07023e+03 -8.24921e+05 1.87508e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.57739e+01 -6.96548e+05 1.27069e+05 -5.69480e+05 -5.67107e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00942e+02 -1.98215e+02 -4.95924e+01 2.65958e-06 Step Time 52500 105.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75115e+02 9.29671e+02 7.76680e+02 2.57554e+01 5.76361e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27395e+03 1.27680e+05 -6.08139e+03 -8.24285e+05 1.89475e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.40781e+01 -6.95750e+05 1.27203e+05 -5.68546e+05 -5.66920e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01260e+02 -1.98945e+02 -5.98046e+01 2.57267e-06 Step Time 53000 106.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68221e+02 8.74740e+02 6.81857e+02 1.73224e+01 5.82275e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34148e+03 1.27524e+05 -6.08715e+03 -8.23908e+05 1.92716e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.42478e+01 -6.95594e+05 1.26067e+05 -5.69526e+05 -5.66800e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98570e+02 -1.99321e+02 -4.10985e+01 2.79505e-06 Step Time 53500 107.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.06822e+02 8.61940e+02 7.48788e+02 2.51106e+01 5.73713e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32913e+03 1.27841e+05 -6.08817e+03 -8.24053e+05 1.87225e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.16794e+01 -6.95410e+05 1.25835e+05 -5.69575e+05 -5.66755e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98019e+02 -1.99388e+02 -7.23585e+01 2.24525e-06 Step Time 54000 108.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.12606e+02 9.32517e+02 7.62654e+02 2.84556e+01 5.42822e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30442e+03 1.28006e+05 -6.11217e+03 -8.23989e+05 1.90455e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.86138e+01 -6.95129e+05 1.26902e+05 -5.68227e+05 -5.66517e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00546e+02 -2.00962e+02 5.41148e+01 2.81510e-06 Step Time 54500 109.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.36662e+02 9.17994e+02 7.69776e+02 2.79908e+01 5.79999e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39362e+03 1.28516e+05 -6.09480e+03 -8.25058e+05 1.88435e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.90435e+01 -6.95658e+05 1.25832e+05 -5.69826e+05 -5.66658e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98011e+02 -1.99822e+02 -5.47669e+00 2.49891e-06 Step Time 55000 110.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.09821e+02 9.13162e+02 7.28733e+02 2.19570e+01 5.68691e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29761e+03 1.26906e+05 -6.08863e+03 -8.22576e+05 1.87260e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.92734e+01 -6.94876e+05 1.27178e+05 -5.67698e+05 -5.66782e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01199e+02 -1.99418e+02 -7.59701e+01 2.46843e-06 Step Time 55500 111.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78759e+02 9.59604e+02 7.10206e+02 1.72675e+01 5.80927e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26237e+03 1.27686e+05 -6.09695e+03 -8.25226e+05 1.91514e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.02430e+01 -6.96742e+05 1.25763e+05 -5.70979e+05 -5.66657e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97848e+02 -1.99963e+02 -5.95939e+01 2.91494e-06 Step Time 56000 112.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.60233e+02 8.25940e+02 8.14017e+02 2.56103e+01 5.76658e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35488e+03 1.27373e+05 -6.08966e+03 -8.23332e+05 1.90916e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.54807e+01 -6.95097e+05 1.26753e+05 -5.68344e+05 -5.66718e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00192e+02 -1.99486e+02 -1.11766e+01 2.52046e-06 Step Time 56500 113.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.84810e+02 9.21743e+02 7.13093e+02 2.86206e+01 5.73471e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37351e+03 1.27683e+05 -6.07556e+03 -8.23771e+05 1.89137e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.50773e+01 -6.95202e+05 1.27060e+05 -5.68142e+05 -5.66938e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00920e+02 -1.98563e+02 -4.26791e+01 3.37283e-06 Step Time 57000 114.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.52369e+02 8.90076e+02 7.39961e+02 2.84361e+01 5.40993e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32375e+03 1.29820e+05 -6.07444e+03 -8.27570e+05 2.01701e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.75113e+01 -6.96834e+05 1.26313e+05 -5.70521e+05 -5.66905e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99153e+02 -1.98490e+02 9.23468e+01 2.45133e-06 Step Time 57500 115.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.55061e+02 9.56774e+02 7.26708e+02 2.58255e+01 5.88866e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34581e+03 1.27468e+05 -6.08646e+03 -8.25096e+05 1.92829e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.05869e+01 -6.96697e+05 1.27324e+05 -5.69373e+05 -5.66727e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01545e+02 -1.99276e+02 -1.25267e+02 2.87111e-06 Step Time 58000 116.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68664e+02 9.61313e+02 7.60196e+02 2.87645e+01 5.65514e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31140e+03 1.28489e+05 -6.08140e+03 -8.23164e+05 1.86317e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.81187e+01 -6.93809e+05 1.27396e+05 -5.66413e+05 -5.66807e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01717e+02 -1.98945e+02 2.02554e+02 2.67432e-06 Step Time 58500 117.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.36142e+02 9.67434e+02 7.55156e+02 2.85075e+01 5.75756e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32250e+03 1.26972e+05 -6.08372e+03 -8.22004e+05 1.96331e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.20721e+01 -6.94085e+05 1.27535e+05 -5.66550e+05 -5.66749e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02047e+02 -1.99097e+02 -1.47681e+02 2.79515e-06 Step Time 59000 118.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62625e+02 9.75013e+02 7.41060e+02 1.86549e+01 5.96742e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31746e+03 1.28325e+05 -6.09694e+03 -8.23731e+05 1.88867e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.28353e+01 -6.94520e+05 1.27164e+05 -5.67357e+05 -5.66570e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01166e+02 -1.99963e+02 6.86833e+01 3.17373e-06 Step Time 59500 119.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62130e+02 8.32721e+02 7.54816e+02 1.99296e+01 5.63843e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39986e+03 1.28606e+05 -6.10092e+03 -8.26282e+05 1.92727e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.21375e+01 -6.96824e+05 1.25929e+05 -5.70895e+05 -5.66503e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98242e+02 -2.00223e+02 7.67725e+01 2.52943e-06 Step Time 60000 120.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70731e+02 8.62577e+02 7.50797e+02 3.62522e+01 5.95321e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29595e+03 1.28262e+05 -6.09968e+03 -8.25074e+05 1.86089e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.72487e+01 -6.96051e+05 1.26939e+05 -5.69112e+05 -5.66529e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00634e+02 -2.00142e+02 4.43989e+01 2.25348e-06 Step Time 60500 121.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.27693e+02 9.26631e+02 7.47465e+02 3.19343e+01 6.15835e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38222e+03 1.28694e+05 -6.09902e+03 -8.24403e+05 1.82932e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.43597e+01 -6.94862e+05 1.26781e+05 -5.68081e+05 -5.66473e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00260e+02 -2.00099e+02 2.07466e+02 3.88722e-06 Step Time 61000 122.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67052e+02 8.41005e+02 7.08228e+02 2.16883e+01 5.71638e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35158e+03 1.28443e+05 -6.10538e+03 -8.24745e+05 1.95048e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61282e+01 -6.95530e+05 1.26463e+05 -5.69067e+05 -5.66419e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99506e+02 -2.00516e+02 8.78809e+01 3.50399e-06 Step Time 61500 123.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51241e+02 8.76692e+02 7.52279e+02 2.24535e+01 5.85176e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37766e+03 1.29377e+05 -6.09004e+03 -8.26721e+05 1.92915e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.79845e+01 -6.96481e+05 1.26759e+05 -5.69722e+05 -5.66600e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00208e+02 -1.99511e+02 1.02537e+02 2.94057e-06 Step Time 62000 124.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.61993e+02 9.30341e+02 8.01574e+02 3.13466e+01 5.91472e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29905e+03 1.28833e+05 -6.08206e+03 -8.24715e+05 1.92173e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.84504e+01 -6.94968e+05 1.27373e+05 -5.67595e+05 -5.66708e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01663e+02 -1.98988e+02 1.43889e+02 2.21255e-06 Step Time 62500 125.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73704e+02 8.90906e+02 7.69423e+02 2.39814e+01 5.87308e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32238e+03 1.27176e+05 -6.07895e+03 -8.23420e+05 1.94874e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.93457e+01 -6.95328e+05 1.27510e+05 -5.67818e+05 -5.66722e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01986e+02 -1.98785e+02 -9.49198e+01 3.51803e-06 Step Time 63000 126.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83709e+02 9.89561e+02 7.62575e+02 3.61890e+01 5.82092e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22619e+03 1.28149e+05 -6.07198e+03 -8.23213e+05 1.89449e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.75525e+01 -6.94204e+05 1.26958e+05 -5.67246e+05 -5.66838e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00679e+02 -1.98330e+02 -3.20216e+01 3.09761e-06 Step Time 63500 127.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.91924e+02 8.37493e+02 7.39937e+02 2.30798e+01 6.01067e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29377e+03 1.30081e+05 -6.07052e+03 -8.27653e+05 1.82806e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70770e+01 -6.96860e+05 1.27506e+05 -5.69354e+05 -5.66887e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01976e+02 -1.98234e+02 1.91118e+02 2.68327e-06 Step Time 64000 128.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.48853e+02 9.39596e+02 7.37868e+02 2.85605e+01 5.88956e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27282e+03 1.27263e+05 -6.07691e+03 -8.23517e+05 1.97314e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.46238e+01 -6.95267e+05 1.26595e+05 -5.68672e+05 -5.66760e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99819e+02 -1.98652e+02 -7.36418e+01 2.45452e-06 Step Time 64500 129.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.57030e+02 8.79095e+02 7.46086e+02 2.73808e+01 6.19727e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25208e+03 1.30152e+05 -6.08736e+03 -8.28105e+05 1.85429e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.45283e+01 -6.97230e+05 1.26697e+05 -5.70534e+05 -5.66608e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00061e+02 -1.99335e+02 1.97172e+02 2.71281e-06 Step Time 65000 130.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.55427e+02 8.75564e+02 7.33895e+02 2.45318e+01 6.19833e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25632e+03 1.28008e+05 -6.07796e+03 -8.25498e+05 1.86527e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.89830e+01 -6.96769e+05 1.27319e+05 -5.69450e+05 -5.66724e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01534e+02 -1.98720e+02 -6.49253e+01 3.13666e-06 Step Time 65500 131.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.69525e+02 8.62448e+02 7.68949e+02 2.49951e+01 5.74487e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27979e+03 1.27182e+05 -6.06367e+03 -8.22839e+05 1.94883e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.81113e+01 -6.94834e+05 1.26179e+05 -5.68655e+05 -5.66924e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98835e+02 -1.97788e+02 -4.02890e+01 2.34172e-06 Step Time 66000 132.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.82991e+02 8.97249e+02 7.51170e+02 2.67627e+01 6.02365e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29880e+03 1.28507e+05 -6.05971e+03 -8.25201e+05 1.96344e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.21939e+01 -6.95749e+05 1.26406e+05 -5.69343e+05 -5.66923e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99372e+02 -1.97530e+02 -4.06604e+01 2.83437e-06 Step Time 66500 133.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.88283e+02 8.89605e+02 7.40119e+02 2.49361e+01 5.89104e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.17219e+03 1.28591e+05 -6.06586e+03 -8.25519e+05 1.90266e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.13804e+01 -6.96205e+05 1.26172e+05 -5.70034e+05 -5.66847e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98817e+02 -1.97931e+02 -2.44895e+01 2.92571e-06 Step Time 67000 134.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83703e+02 9.10874e+02 7.32039e+02 2.67481e+01 5.75053e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26012e+03 1.28157e+05 -6.07539e+03 -8.25236e+05 1.88579e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79115e+01 -6.96313e+05 1.25691e+05 -5.70622e+05 -5.66746e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97679e+02 -1.98553e+02 -2.66662e+01 2.77977e-06 Step Time 67500 135.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.23038e+02 9.02765e+02 7.97375e+02 2.84395e+01 5.75145e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22420e+03 1.27936e+05 -6.08901e+03 -8.23566e+05 1.97048e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.73209e+01 -6.94721e+05 1.26191e+05 -5.68529e+05 -5.66542e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98863e+02 -1.99443e+02 1.02078e+02 2.43623e-06 Step Time 68000 136.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.80034e+02 8.49093e+02 7.69268e+02 3.36349e+01 5.54834e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22137e+03 1.28339e+05 -6.09001e+03 -8.25377e+05 1.90698e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.03939e+02 -6.96308e+05 1.25650e+05 -5.70659e+05 -5.66503e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97581e+02 -1.99509e+02 9.77662e+01 2.24972e-06 Step Time 68500 137.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.12690e+02 9.07373e+02 7.54737e+02 1.94650e+01 5.53214e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.16918e+03 1.28326e+05 -6.05714e+03 -8.23995e+05 1.91829e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.06714e+02 -6.94885e+05 1.26837e+05 -5.68047e+05 -5.66908e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00393e+02 -1.97362e+02 -6.94925e+01 2.88526e-06 Step Time 69000 138.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.23262e+02 9.28662e+02 7.59363e+02 2.27695e+01 5.84318e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22746e+03 1.27859e+05 -6.06770e+03 -8.23254e+05 1.93020e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.96004e+01 -6.94527e+05 1.27936e+05 -5.66591e+05 -5.66758e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02996e+02 -1.98051e+02 -1.31354e+01 2.98967e-06 Step Time 69500 139.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.80251e+02 9.26254e+02 7.87655e+02 2.13663e+01 5.72034e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27040e+03 1.28203e+05 -6.07186e+03 -8.23273e+05 2.04462e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.12732e+01 -6.94048e+05 1.27072e+05 -5.66976e+05 -5.66685e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00949e+02 -1.98322e+02 -3.95030e+00 2.59811e-06 Step Time 70000 140.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.21062e+02 8.78864e+02 7.57449e+02 2.57982e+01 5.83920e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25756e+03 1.28567e+05 -6.07366e+03 -8.26828e+05 1.86343e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.66866e+01 -6.97560e+05 1.27069e+05 -5.70491e+05 -5.66692e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00941e+02 -1.98440e+02 -8.08566e+01 3.86777e-06 Step Time 70500 141.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.20351e+02 8.76523e+02 7.33287e+02 2.27735e+01 6.03050e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27525e+03 1.27484e+05 -6.07605e+03 -8.23998e+05 1.96741e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.20406e+02 -6.95671e+05 1.26282e+05 -5.69389e+05 -5.66641e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99079e+02 -1.98595e+02 1.92301e+01 3.40963e-06 Step Time 71000 142.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.06365e+02 9.49795e+02 7.56283e+02 3.21128e+01 5.69167e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22947e+03 1.28599e+05 -6.09033e+03 -8.24716e+05 1.86751e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.50423e+01 -6.95302e+05 1.27192e+05 -5.68109e+05 -5.66447e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01234e+02 -1.99529e+02 9.68569e+01 2.93709e-06 Step Time 71500 143.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.29969e+02 9.58439e+02 7.53916e+02 1.81602e+01 5.72372e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19914e+03 1.28077e+05 -6.08506e+03 -8.24755e+05 1.87793e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.45686e+01 -6.95998e+05 1.27122e+05 -5.68876e+05 -5.66479e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01068e+02 -1.99185e+02 3.82807e+00 2.56119e-06 Step Time 72000 144.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.29374e+02 9.35719e+02 7.26855e+02 2.97661e+01 6.04769e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26523e+03 1.27732e+05 -6.07515e+03 -8.23593e+05 1.92927e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59250e+01 -6.95050e+05 1.26021e+05 -5.69028e+05 -5.66632e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98461e+02 -1.98537e+02 -1.81483e+01 2.79543e-06 Step Time 72500 145.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.27631e+02 9.13357e+02 7.74549e+02 2.51313e+01 5.94852e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21156e+03 1.28493e+05 -6.07935e+03 -8.24302e+05 1.87721e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.67640e+01 -6.94978e+05 1.27209e+05 -5.67769e+05 -5.66547e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01273e+02 -1.98811e+02 1.26491e+02 3.03182e-06 Step Time 73000 146.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.36907e+02 9.14662e+02 7.76630e+02 2.85893e+01 5.86575e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.17778e+03 1.26075e+05 -6.07035e+03 -8.22155e+05 1.85245e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.18926e+01 -6.95394e+05 1.26327e+05 -5.69067e+05 -5.66681e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99185e+02 -1.98223e+02 -1.53287e+02 2.71791e-06 Step Time 73500 147.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.99508e+02 9.34266e+02 7.73346e+02 2.09854e+01 5.64123e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19013e+03 1.28813e+05 -6.08280e+03 -8.26768e+05 1.96778e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.02190e+01 -6.97128e+05 1.26956e+05 -5.70172e+05 -5.66435e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00674e+02 -1.99037e+02 -3.45350e+01 2.40619e-06 Step Time 74000 148.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 2.90218e+02 8.90380e+02 7.49786e+02 2.64361e+01 5.73598e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37590e+03 1.28573e+05 -6.08621e+03 -8.25102e+05 2.01061e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.88448e+01 -6.95609e+05 1.25155e+05 -5.70454e+05 -5.66434e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96409e+02 -1.99260e+02 7.28186e+01 2.49642e-06 Step Time 74500 149.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.26956e+02 9.59668e+02 7.48370e+02 2.47491e+01 5.93977e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19925e+03 1.29518e+05 -6.09540e+03 -8.26157e+05 1.90437e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.48316e+01 -6.95893e+05 1.26757e+05 -5.69136e+05 -5.66314e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00202e+02 -1.99861e+02 1.80789e+02 3.47638e-06 Step Time 75000 150.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.28862e+02 8.92228e+02 7.11292e+02 1.81028e+01 5.88224e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31861e+03 1.28889e+05 -6.08618e+03 -8.27280e+05 1.90029e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.01124e+01 -6.97669e+05 1.27158e+05 -5.70511e+05 -5.66375e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01152e+02 -1.99258e+02 1.49217e+01 2.37121e-06 Step Time 75500 151.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71984e+02 8.87571e+02 7.40397e+02 3.05124e+01 5.87653e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34065e+03 1.27928e+05 -6.09217e+03 -8.25461e+05 1.92366e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.64986e+01 -6.96656e+05 1.26087e+05 -5.70569e+05 -5.66255e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98615e+02 -1.99650e+02 -4.61891e+01 2.74155e-06 Step Time 76000 152.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.57248e+02 8.81033e+02 7.57730e+02 2.60399e+01 5.90186e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33623e+03 1.28137e+05 -6.08188e+03 -8.24266e+05 1.96627e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.02144e+01 -6.95206e+05 1.27297e+05 -5.67910e+05 -5.66447e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01481e+02 -1.98976e+02 1.28578e+01 3.24770e-06 Step Time 76500 153.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.33820e+02 9.28446e+02 7.53306e+02 2.54742e+01 5.92809e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24230e+03 1.27544e+05 -6.07650e+03 -8.24028e+05 1.91254e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.39167e+01 -6.95688e+05 1.26333e+05 -5.69355e+05 -5.66516e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99199e+02 -1.98625e+02 -1.02469e+02 2.21013e-06 Step Time 77000 154.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.38506e+02 8.89824e+02 8.16308e+02 2.65273e+01 5.89993e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32496e+03 1.27806e+05 -6.08026e+03 -8.24324e+05 1.91157e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.26135e+01 -6.95628e+05 1.26119e+05 -5.69509e+05 -5.66434e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98691e+02 -1.98871e+02 -1.74422e+01 2.16489e-06 Step Time 77500 155.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78145e+02 8.76088e+02 7.88025e+02 2.76397e+01 6.09201e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38616e+03 1.28161e+05 -6.07296e+03 -8.22760e+05 1.89985e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.08200e+02 -6.93598e+05 1.26688e+05 -5.66910e+05 -5.66527e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00040e+02 -1.98394e+02 8.50819e+01 2.82348e-06 Step Time 78000 156.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.96130e+02 9.12568e+02 7.84403e+02 1.95085e+01 5.61135e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30587e+03 1.28171e+05 -6.08872e+03 -8.24324e+05 1.92593e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.82037e+01 -6.95248e+05 1.26979e+05 -5.68269e+05 -5.66264e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00728e+02 -1.99424e+02 1.71116e+01 2.52337e-06 Step Time 78500 157.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71910e+02 9.60605e+02 7.44231e+02 3.07768e+01 6.05001e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36101e+03 1.28727e+05 -6.08448e+03 -8.24289e+05 1.92034e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57226e+01 -6.94586e+05 1.26221e+05 -5.68365e+05 -5.66395e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98933e+02 -1.99146e+02 1.47265e+02 2.70370e-06 Step Time 79000 158.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.48537e+02 9.35118e+02 7.73114e+02 2.20373e+01 5.86128e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33386e+03 1.27707e+05 -6.08891e+03 -8.23391e+05 1.89527e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65284e+01 -6.94812e+05 1.26724e+05 -5.68088e+05 -5.66320e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00124e+02 -1.99436e+02 -6.52992e+00 2.42490e-06 Step Time 79500 159.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51783e+02 9.32815e+02 7.50827e+02 3.32910e+01 5.82393e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32930e+03 1.28590e+05 -6.08430e+03 -8.26034e+05 1.85355e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.08481e+01 -6.96603e+05 1.26681e+05 -5.69922e+05 -5.66412e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00023e+02 -1.99135e+02 6.65200e+01 2.83190e-06 Step Time 80000 160.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.92262e+02 8.98965e+02 7.37559e+02 2.04298e+01 5.79106e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.46320e+03 1.27403e+05 -6.07357e+03 -8.23422e+05 1.90791e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.85660e+01 -6.95034e+05 1.26643e+05 -5.68391e+05 -5.66502e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99934e+02 -1.98434e+02 -9.14675e+01 4.31291e-06 Step Time 80500 161.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.50561e+02 9.43213e+02 7.78364e+02 3.03132e+01 6.32517e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36301e+03 1.27469e+05 -6.07762e+03 -8.22909e+05 1.95412e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.11682e+01 -6.94394e+05 1.26401e+05 -5.67993e+05 -5.66394e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99360e+02 -1.98698e+02 9.12443e+01 2.53439e-06 Step Time 81000 162.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71352e+02 9.25256e+02 7.48841e+02 2.28971e+01 5.95721e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26136e+03 1.28882e+05 -6.07659e+03 -8.25511e+05 1.85702e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.05106e+01 -6.95842e+05 1.26070e+05 -5.69772e+05 -5.66379e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98577e+02 -1.98631e+02 1.01121e+02 2.33664e-06 Step Time 81500 163.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.53537e+02 8.75881e+02 7.00421e+02 1.69224e+01 5.72835e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27564e+03 1.28268e+05 -6.08022e+03 -8.24939e+05 1.99203e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.07172e+02 -6.95857e+05 1.25827e+05 -5.70030e+05 -5.66336e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98001e+02 -1.98868e+02 1.04215e+01 2.61290e-06 Step Time 82000 164.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68887e+02 9.04900e+02 7.37912e+02 2.33580e+01 5.72740e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34008e+03 1.27020e+05 -6.07025e+03 -8.23467e+05 1.89993e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.32110e+01 -6.95606e+05 1.27260e+05 -5.68346e+05 -5.66480e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01394e+02 -1.98217e+02 -1.81190e+02 2.37665e-06 Step Time 82500 165.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.28462e+02 9.37733e+02 7.45265e+02 2.31509e+01 5.77899e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39218e+03 1.28968e+05 -6.06900e+03 -8.24964e+05 1.89277e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.06351e+01 -6.95076e+05 1.26192e+05 -5.68885e+05 -5.66495e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98864e+02 -1.98136e+02 6.67132e+01 3.27030e-06 Step Time 83000 166.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77326e+02 9.26399e+02 7.30073e+02 3.27623e+01 5.89270e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.41949e+03 1.27793e+05 -6.07650e+03 -8.23264e+05 1.89272e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.75679e+01 -6.94502e+05 1.27253e+05 -5.67249e+05 -5.66382e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01378e+02 -1.98625e+02 2.33825e+01 3.52195e-06 Step Time 83500 167.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.10560e+02 8.80105e+02 7.07873e+02 2.18049e+01 5.78660e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27512e+03 1.28065e+05 -6.06454e+03 -8.22008e+05 1.96003e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.17171e+02 -6.93056e+05 1.25815e+05 -5.67241e+05 -5.66578e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97971e+02 -1.97845e+02 1.37552e+02 3.24634e-06 Step Time 84000 168.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68319e+02 8.74732e+02 7.45445e+02 2.39986e+01 5.75637e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35419e+03 1.28660e+05 -6.05153e+03 -8.25358e+05 1.91557e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.52248e+01 -6.95806e+05 1.25592e+05 -5.70214e+05 -5.66709e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97445e+02 -1.96998e+02 -1.00900e+02 2.73897e-06 Step Time 84500 169.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.52257e+02 9.57366e+02 7.39086e+02 3.09859e+01 5.94336e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26407e+03 1.27725e+05 -6.05758e+03 -8.24278e+05 1.93788e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.61039e+01 -6.95658e+05 1.26011e+05 -5.69648e+05 -5.66589e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98436e+02 -1.97391e+02 -1.08645e+02 2.47949e-06 Step Time 85000 170.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.54329e+02 8.33135e+02 7.50001e+02 3.93693e+01 5.86349e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24588e+03 1.27504e+05 -6.06203e+03 -8.23802e+05 1.90314e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.64055e+01 -6.95571e+05 1.25896e+05 -5.69675e+05 -5.66562e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98164e+02 -1.97681e+02 -6.38950e+01 2.28654e-06 Step Time 85500 171.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.14772e+02 9.40267e+02 7.86126e+02 2.43412e+01 6.03945e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39577e+03 1.27162e+05 -6.06953e+03 -8.23167e+05 1.91453e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.34934e+01 -6.95002e+05 1.26585e+05 -5.68416e+05 -5.66384e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99797e+02 -1.98170e+02 -4.36284e+01 2.32935e-06 Step Time 86000 172.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.60836e+02 9.24510e+02 7.09232e+02 2.76046e+01 5.62733e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29430e+03 1.27686e+05 -6.08491e+03 -8.24138e+05 1.89437e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.59674e+01 -6.95677e+05 1.26007e+05 -5.69670e+05 -5.66226e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98426e+02 -1.99175e+02 -5.44729e+00 2.25923e-06 Step Time 86500 173.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.35568e+02 8.97572e+02 7.34714e+02 3.12906e+01 5.82129e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27568e+03 1.27724e+05 -6.09261e+03 -8.23655e+05 1.93117e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47466e+01 -6.95171e+05 1.27449e+05 -5.67721e+05 -5.66120e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01842e+02 -1.99679e+02 4.00501e+01 3.48483e-06 Step Time 87000 174.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.50932e+02 8.70951e+02 7.02761e+02 1.74252e+01 5.80957e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25914e+03 1.28058e+05 -6.08519e+03 -8.24747e+05 1.93162e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.40663e+01 -6.95976e+05 1.26313e+05 -5.69663e+05 -5.66168e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99152e+02 -1.99193e+02 3.13478e+01 2.80322e-06 Step Time 87500 175.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.79402e+02 9.68581e+02 7.62646e+02 2.40650e+01 5.61792e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27107e+03 1.28051e+05 -6.08453e+03 -8.24695e+05 1.82860e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.92580e+01 -6.95843e+05 1.26915e+05 -5.68928e+05 -5.66241e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00577e+02 -1.99150e+02 -4.49134e+01 2.26813e-06 Step Time 88000 176.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51749e+02 9.54289e+02 7.45101e+02 3.04045e+01 5.77469e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33449e+03 1.29975e+05 -6.05264e+03 -8.26487e+05 1.92487e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.01211e+01 -6.95556e+05 1.26003e+05 -5.69554e+05 -5.66612e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98417e+02 -1.97070e+02 1.20816e+02 2.81631e-06 Step Time 88500 177.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.98505e+02 9.04361e+02 8.16691e+02 3.74310e+01 6.04033e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29878e+03 1.27941e+05 -6.05297e+03 -8.24680e+05 1.88322e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.56080e+01 -6.95764e+05 1.27161e+05 -5.68603e+05 -5.66582e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01159e+02 -1.97091e+02 -1.23038e+02 3.07579e-06 Step Time 89000 178.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.82144e+02 9.01565e+02 7.05330e+02 1.88777e+01 5.80742e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21591e+03 1.27826e+05 -6.04851e+03 -8.24437e+05 1.96442e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.06918e+01 -6.95809e+05 1.25922e+05 -5.69887e+05 -5.66647e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98226e+02 -1.96801e+02 -8.47534e+01 2.35641e-06 Step Time 89500 179.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.80729e+02 8.99980e+02 6.93184e+02 1.43936e+01 5.91340e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34419e+03 1.28428e+05 -6.05467e+03 -8.26062e+05 1.87128e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.78708e+01 -6.96806e+05 1.26324e+05 -5.70482e+05 -5.66551e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99177e+02 -1.97202e+02 -3.13993e+01 2.18039e-06 Step Time 90000 180.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.24771e+02 8.77245e+02 7.56494e+02 3.00824e+01 6.09119e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38520e+03 1.29610e+05 -6.05739e+03 -8.27251e+05 1.91234e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.90182e+01 -6.96715e+05 1.27194e+05 -5.69520e+05 -5.66521e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01238e+02 -1.97379e+02 -4.91196e+00 2.89125e-06 Step Time 90500 181.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.96532e+02 9.80756e+02 7.35611e+02 2.04710e+01 5.79334e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28011e+03 1.28703e+05 -6.06711e+03 -8.25914e+05 1.92246e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.69923e+01 -6.96267e+05 1.26523e+05 -5.69744e+05 -5.66299e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99649e+02 -1.98012e+02 3.85907e+01 2.97637e-06 Step Time 91000 182.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.36832e+02 8.77314e+02 8.00408e+02 2.06375e+01 5.97045e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26588e+03 1.28424e+05 -6.06939e+03 -8.24832e+05 1.91769e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58380e+01 -6.95596e+05 1.26740e+05 -5.68857e+05 -5.66318e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00162e+02 -1.98161e+02 2.67883e+01 2.86093e-06 Step Time 91500 183.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44028e+02 9.16719e+02 7.75517e+02 2.09561e+01 5.98940e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34550e+03 1.28102e+05 -6.06298e+03 -8.24026e+05 1.93910e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.83183e+01 -6.94978e+05 1.26013e+05 -5.68965e+05 -5.66389e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98441e+02 -1.97743e+02 -5.88421e+01 2.27534e-06 Step Time 92000 184.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.11865e+02 9.01692e+02 7.41401e+02 2.60250e+01 5.83313e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36642e+03 1.28826e+05 -6.06247e+03 -8.24264e+05 1.91545e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.88927e+01 -6.94586e+05 1.25742e+05 -5.68844e+05 -5.66408e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97798e+02 -1.97710e+02 1.27410e+02 2.45820e-06 Step Time 92500 185.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63190e+02 8.33700e+02 7.22779e+02 2.69216e+01 5.73365e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36429e+03 1.27549e+05 -6.05949e+03 -8.25215e+05 1.90403e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.76987e+01 -6.96850e+05 1.27010e+05 -5.69839e+05 -5.66447e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00803e+02 -1.97516e+02 -1.93242e+02 2.10154e-06 Step Time 93000 186.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.97506e+02 9.00611e+02 7.42292e+02 2.89563e+01 5.62136e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29474e+03 1.26634e+05 -6.05681e+03 -8.21980e+05 1.94739e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.77298e+01 -6.94441e+05 1.25937e+05 -5.68504e+05 -5.66463e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98261e+02 -1.97341e+02 -1.64443e+02 2.13242e-06 Step Time 93500 187.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.32070e+02 9.23441e+02 7.43747e+02 2.26950e+01 6.26290e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31345e+03 1.28463e+05 -6.04799e+03 -8.24049e+05 1.82569e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.29212e+01 -6.94763e+05 1.25917e+05 -5.68846e+05 -5.66560e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98214e+02 -1.96767e+02 -3.36732e-01 2.73570e-06 Step Time 94000 188.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.56164e+02 9.26333e+02 7.67749e+02 3.35589e+01 6.09678e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.41865e+03 1.27242e+05 -6.05550e+03 -8.23811e+05 1.88090e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.23212e+01 -6.95549e+05 1.28223e+05 -5.67327e+05 -5.66480e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.03674e+02 -1.97256e+02 -7.16390e+01 3.91310e-06 Step Time 94500 189.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.53120e+02 8.81689e+02 7.61077e+02 3.23460e+01 6.19242e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29695e+03 1.27614e+05 -6.03820e+03 -8.21984e+05 1.88047e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.05531e+01 -6.93503e+05 1.26096e+05 -5.67407e+05 -5.66673e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98639e+02 -1.96132e+02 -4.26706e+01 2.80403e-06 Step Time 95000 190.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.89137e+02 8.88459e+02 7.51713e+02 2.08865e+01 5.70689e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31739e+03 1.27778e+05 -6.04986e+03 -8.23062e+05 1.87430e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.84993e+01 -6.94433e+05 1.26555e+05 -5.67877e+05 -5.66549e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99726e+02 -1.96889e+02 -9.25639e+01 2.96006e-06 Step Time 95500 191.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63362e+02 9.94026e+02 7.35603e+02 1.83744e+01 5.60439e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.15840e+03 1.27796e+05 -6.03739e+03 -8.23286e+05 1.92649e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.03070e+01 -6.94700e+05 1.26572e+05 -5.68128e+05 -5.66663e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99765e+02 -1.96079e+02 -6.15058e+01 2.47322e-06 Step Time 96000 192.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.02776e+02 8.68646e+02 7.31519e+02 1.87884e+01 5.82488e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29879e+03 1.27738e+05 -6.05648e+03 -8.24161e+05 1.92335e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.65042e+01 -6.95577e+05 1.26860e+05 -5.68717e+05 -5.66393e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00447e+02 -1.97320e+02 -1.02762e+02 2.84736e-06 Step Time 96500 193.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.59760e+02 8.44416e+02 7.34625e+02 2.92751e+01 5.79046e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30298e+03 1.28128e+05 -6.05659e+03 -8.24331e+05 1.97269e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.34401e+01 -6.95353e+05 1.27223e+05 -5.68130e+05 -5.66397e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01306e+02 -1.97327e+02 -3.09739e+01 2.40114e-06 Step Time 97000 194.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.79470e+02 9.50508e+02 7.60557e+02 2.66977e+01 5.67704e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21353e+03 1.27141e+05 -6.06371e+03 -8.22031e+05 1.91983e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47820e+01 -6.94071e+05 1.26631e+05 -5.67440e+05 -5.66306e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99904e+02 -1.97790e+02 -5.11744e+01 2.53863e-06 Step Time 97500 195.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.31479e+02 9.44036e+02 7.33772e+02 2.71341e+01 6.04458e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33326e+03 1.27227e+05 -6.06450e+03 -8.22780e+05 1.91020e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.41271e+01 -6.94650e+05 1.26626e+05 -5.68023e+05 -5.66221e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99894e+02 -1.97842e+02 -4.92428e+01 2.36412e-06 Step Time 98000 196.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.02145e+02 9.24283e+02 7.58043e+02 2.88551e+01 6.00659e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24678e+03 1.26269e+05 -6.05823e+03 -8.22820e+05 1.87626e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.06790e+01 -6.95802e+05 1.27070e+05 -5.68732e+05 -5.66325e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00944e+02 -1.97433e+02 -1.61933e+02 2.81751e-06 Step Time 98500 197.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.38833e+02 9.19945e+02 7.60663e+02 3.07599e+01 5.69823e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29546e+03 1.28788e+05 -6.07024e+03 -8.24635e+05 1.83942e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.67228e+01 -6.94985e+05 1.26446e+05 -5.68539e+05 -5.66146e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99466e+02 -1.98217e+02 3.44209e+01 3.43399e-06 Step Time 99000 198.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.54921e+02 8.56138e+02 7.46508e+02 3.15430e+01 5.89143e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35217e+03 1.29290e+05 -6.08163e+03 -8.25800e+05 1.88373e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.09186e+02 -6.95668e+05 1.27545e+05 -5.68123e+05 -5.65989e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02069e+02 -1.98960e+02 2.01399e+02 2.23427e-06 Step Time 99500 199.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.93935e+02 8.65767e+02 7.10883e+02 2.16084e+01 6.00667e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29145e+03 1.28740e+05 -6.08279e+03 -8.25532e+05 1.91491e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.72404e+01 -6.95978e+05 1.25727e+05 -5.70251e+05 -5.65963e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97764e+02 -1.99036e+02 3.16941e+01 2.66326e-06 Step Time 100000 200.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.88863e+02 9.49831e+02 7.39565e+02 3.09286e+01 5.68987e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32941e+03 1.27885e+05 -6.09280e+03 -8.23694e+05 1.89683e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.45950e+01 -6.94923e+05 1.26887e+05 -5.68036e+05 -5.65804e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00510e+02 -1.99691e+02 -5.68254e+00 2.61560e-06 Step Time 100500 201.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.80651e+02 9.14365e+02 7.37776e+02 2.94980e+01 5.89971e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27531e+03 1.28989e+05 -6.08412e+03 -8.25502e+05 1.86894e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.70870e+01 -6.95724e+05 1.27327e+05 -5.68398e+05 -5.65948e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01552e+02 -1.99123e+02 1.27941e+02 3.56096e-06 Step Time 101000 202.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.57623e+02 8.90692e+02 7.64632e+02 2.56487e+01 5.98098e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32811e+03 1.26962e+05 -6.08117e+03 -8.23085e+05 1.88858e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.56663e+01 -6.95255e+05 1.27407e+05 -5.67848e+05 -5.65972e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01743e+02 -1.98930e+02 -1.63608e+02 2.45571e-06 Step Time 101500 203.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.96490e+02 9.10639e+02 7.14094e+02 2.31254e+01 5.52698e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21055e+03 1.26328e+05 -6.08322e+03 -8.22029e+05 1.88873e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.36678e+01 -6.94994e+05 1.26545e+05 -5.68449e+05 -5.65932e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99701e+02 -1.99064e+02 -1.73813e+02 2.97740e-06 Step Time 102000 204.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70684e+02 9.58637e+02 7.35074e+02 2.64900e+01 6.23936e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39610e+03 1.28314e+05 -6.08201e+03 -8.24108e+05 1.88078e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.78285e+01 -6.94797e+05 1.27145e+05 -5.67652e+05 -5.65956e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01121e+02 -1.98985e+02 1.62235e+02 2.62044e-06 Step Time 102500 205.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.40357e+02 9.06609e+02 7.09951e+02 3.62550e+01 5.95745e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28664e+03 1.28878e+05 -6.08715e+03 -8.27307e+05 1.85660e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.87643e+01 -6.97705e+05 1.25896e+05 -5.71809e+05 -5.65846e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98164e+02 -1.99321e+02 -3.88669e+01 3.31127e-06 Step Time 103000 206.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.32517e+02 8.71387e+02 7.38388e+02 3.48179e+01 5.52646e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26392e+03 1.27397e+05 -6.10622e+03 -8.23855e+05 1.87765e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.58634e+01 -6.95707e+05 1.26255e+05 -5.69451e+05 -5.65595e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99015e+02 -2.00571e+02 -1.11309e+02 3.50146e-06 Step Time 103500 207.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.79155e+02 9.41587e+02 7.36369e+02 2.54054e+01 5.64595e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27616e+03 1.29644e+05 -6.09941e+03 -8.25066e+05 1.90279e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.17984e+01 -6.94603e+05 1.27036e+05 -5.67567e+05 -5.65714e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00864e+02 -2.00124e+02 2.44946e+02 2.81077e-06 Step Time 104000 208.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.58781e+02 9.50356e+02 7.77251e+02 2.61897e+01 6.08747e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33320e+03 1.28674e+05 -6.09472e+03 -8.24880e+05 1.95621e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.39570e+01 -6.95216e+05 1.26486e+05 -5.68730e+05 -5.65693e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99562e+02 -1.99817e+02 1.49876e+02 2.94598e-06 Step Time 104500 209.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.14742e+02 9.27527e+02 7.69224e+02 3.07471e+01 5.82947e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34970e+03 1.30779e+05 -6.10801e+03 -8.28276e+05 1.92533e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.50639e+01 -6.96529e+05 1.27359e+05 -5.69171e+05 -5.65554e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01628e+02 -2.00689e+02 2.66542e+02 3.48056e-06 Step Time 105000 210.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.52232e+02 9.33131e+02 7.83276e+02 2.45766e+01 6.02993e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39806e+03 1.28855e+05 -6.10670e+03 -8.25521e+05 1.91863e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.76862e+01 -6.95662e+05 1.27433e+05 -5.68229e+05 -5.65538e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01805e+02 -2.00603e+02 1.45050e+02 4.32017e-06 Step Time 105500 211.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.13314e+02 8.67726e+02 7.48504e+02 3.60492e+01 5.69204e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38559e+03 1.28205e+05 -6.08682e+03 -8.24838e+05 1.93008e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.34217e+01 -6.95697e+05 1.26580e+05 -5.69116e+05 -5.65813e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99785e+02 -1.99299e+02 -1.70050e+00 3.59015e-06 Step Time 106000 212.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.00016e+02 8.81967e+02 7.26113e+02 2.35885e+01 5.67592e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32966e+03 1.27999e+05 -6.07507e+03 -8.22997e+05 1.85697e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.20402e+01 -6.94204e+05 1.26746e+05 -5.67458e+05 -5.65998e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00177e+02 -1.98532e+02 -2.22966e+01 2.44491e-06 Step Time 106500 213.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63089e+02 9.14710e+02 7.63893e+02 3.04976e+01 5.97459e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27757e+03 1.28408e+05 -6.08543e+03 -8.23796e+05 1.94584e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.88788e+01 -6.94501e+05 1.26053e+05 -5.68448e+05 -5.65830e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98535e+02 -1.99209e+02 1.16382e+02 2.88593e-06 Step Time 107000 214.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.54132e+02 9.37051e+02 7.49012e+02 1.95515e+01 5.57452e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34827e+03 1.27232e+05 -6.07759e+03 -8.23328e+05 1.88508e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.02373e+01 -6.95232e+05 1.25681e+05 -5.69551e+05 -5.65889e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97654e+02 -1.98696e+02 -1.60437e+02 3.15617e-06 Step Time 107500 215.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67250e+02 8.99360e+02 7.61088e+02 3.40352e+01 6.05676e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35833e+03 1.27708e+05 -6.07635e+03 -8.24191e+05 1.93613e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.59044e+01 -6.95522e+05 1.26726e+05 -5.68796e+05 -5.65886e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00131e+02 -1.98615e+02 -8.02989e+01 3.07721e-06 Step Time 108000 216.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64439e+02 9.08290e+02 7.77041e+02 1.79971e+01 5.72486e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26784e+03 1.29619e+05 -6.07561e+03 -8.25076e+05 1.92963e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.32346e+01 -6.94612e+05 1.25738e+05 -5.68875e+05 -5.65928e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97789e+02 -1.98567e+02 1.84526e+02 2.53812e-06 Step Time 108500 217.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.94803e+02 9.19829e+02 7.22414e+02 2.97341e+01 5.88434e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24077e+03 1.28956e+05 -6.08355e+03 -8.25656e+05 2.01993e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.54961e+01 -6.95812e+05 1.27624e+05 -5.68188e+05 -5.65781e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02255e+02 -1.99086e+02 1.46752e+02 2.68496e-06 Step Time 109000 218.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.43434e+02 9.41719e+02 7.73864e+02 3.43462e+01 6.18078e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31226e+03 1.27211e+05 -6.07403e+03 -8.23296e+05 1.87237e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.71823e+01 -6.95176e+05 1.26670e+05 -5.68506e+05 -5.65924e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99997e+02 -1.98464e+02 -5.51884e+01 2.63896e-06 Step Time 109500 219.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77170e+02 9.85343e+02 7.40169e+02 3.59261e+01 5.81995e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28602e+03 1.27366e+05 -6.06119e+03 -8.23077e+05 1.92308e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.45954e+01 -6.94777e+05 1.27217e+05 -5.67560e+05 -5.66095e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01292e+02 -1.97627e+02 -8.96400e+01 2.53012e-06 Step Time 110000 220.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.84943e+02 9.21647e+02 7.20477e+02 1.78985e+01 5.71700e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26369e+03 1.27392e+05 -6.06473e+03 -8.24004e+05 1.88407e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84899e+01 -6.95844e+05 1.26369e+05 -5.69475e+05 -5.65988e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99284e+02 -1.97857e+02 -1.56226e+02 2.24010e-06 Step Time 110500 221.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.72053e+02 9.14123e+02 7.71434e+02 2.04776e+01 5.91191e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37278e+03 1.28731e+05 -6.07389e+03 -8.25387e+05 1.86900e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.12067e+01 -6.95727e+05 1.27205e+05 -5.68522e+05 -5.65876e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01264e+02 -1.98455e+02 1.08228e+01 3.09871e-06 Step Time 111000 222.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.89737e+02 8.85955e+02 7.15726e+02 2.65438e+01 6.04247e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25892e+03 1.26556e+05 -6.07307e+03 -8.23952e+05 1.85832e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.49079e+01 -6.96645e+05 1.27660e+05 -5.68985e+05 -5.65917e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02343e+02 -1.98401e+02 -1.96948e+02 2.15322e-06 Step Time 111500 223.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70870e+02 8.82006e+02 7.35536e+02 1.90836e+01 5.78095e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25216e+03 1.28736e+05 -6.06597e+03 -8.26343e+05 1.97708e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.08363e+02 -6.96750e+05 1.27565e+05 -5.69185e+05 -5.65970e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02117e+02 -1.97938e+02 2.22594e+01 2.96949e-06 Step Time 112000 224.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44028e+02 9.56730e+02 7.49827e+02 2.28862e+01 6.26453e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34231e+03 1.28617e+05 -6.05312e+03 -8.24887e+05 1.90330e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.14815e+01 -6.95306e+05 1.27475e+05 -5.67831e+05 -5.66164e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01905e+02 -1.97101e+02 4.64647e+00 3.00652e-06 Step Time 112500 225.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.11533e+02 9.72491e+02 7.80407e+02 3.75692e+01 5.85441e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32544e+03 1.26405e+05 -6.04822e+03 -8.20717e+05 1.90432e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.01424e+02 -6.93242e+05 1.26927e+05 -5.66315e+05 -5.66202e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00605e+02 -1.96782e+02 -1.45868e+02 3.35975e-06 Step Time 113000 226.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 2.91982e+02 9.95089e+02 7.42761e+02 2.06217e+01 5.97018e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36931e+03 1.27676e+05 -6.06496e+03 -8.25006e+05 1.85622e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.00354e+02 -6.96421e+05 1.26555e+05 -5.69866e+05 -5.65936e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99725e+02 -1.97872e+02 -1.23527e+02 3.08875e-06 Step Time 113500 227.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44612e+02 9.37132e+02 7.73354e+02 2.55996e+01 6.24259e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26580e+03 1.28130e+05 -6.07978e+03 -8.25445e+05 1.96757e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.99707e+01 -6.96376e+05 1.26554e+05 -5.69822e+05 -5.65753e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99721e+02 -1.98839e+02 -9.74184e+00 2.58331e-06 Step Time 114000 228.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70134e+02 8.83094e+02 7.48424e+02 2.84222e+01 5.83052e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31624e+03 1.27771e+05 -6.08078e+03 -8.23985e+05 1.88753e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.95633e+01 -6.95388e+05 1.27575e+05 -5.67813e+05 -5.65690e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02141e+02 -1.98905e+02 1.56259e+01 2.96774e-06 Step Time 114500 229.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85606e+02 9.35410e+02 6.95766e+02 2.17116e+01 6.06740e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24013e+03 1.26796e+05 -6.07229e+03 -8.21283e+05 2.01117e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.36836e+01 -6.93578e+05 1.26328e+05 -5.67251e+05 -5.65864e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99186e+02 -1.98350e+02 1.04573e+02 2.76017e-06 Step Time 115000 230.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.66551e+02 8.79497e+02 7.30380e+02 2.63127e+01 5.90247e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38912e+03 1.27224e+05 -6.08231e+03 -8.22795e+05 1.92104e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.23239e+01 -6.94658e+05 1.27905e+05 -5.66753e+05 -5.65695e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02921e+02 -1.99005e+02 -3.53249e+01 2.82463e-06 Step Time 115500 231.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62516e+02 8.99191e+02 8.01105e+02 3.47939e+01 6.10974e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.41657e+03 1.29353e+05 -6.07801e+03 -8.25659e+05 1.87014e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.63174e+01 -6.95303e+05 1.27466e+05 -5.67837e+05 -5.65711e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01882e+02 -1.98724e+02 1.27074e+02 2.93535e-06 Step Time 116000 232.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.38277e+02 9.85594e+02 7.86165e+02 2.58828e+01 5.76525e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26925e+03 1.28989e+05 -6.08564e+03 -8.24179e+05 1.88745e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.88842e+01 -6.94329e+05 1.27066e+05 -5.67262e+05 -5.65657e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00936e+02 -1.99222e+02 8.28379e+01 2.88631e-06 Step Time 116500 233.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.35621e+02 8.72317e+02 7.60828e+02 2.11091e+01 5.48729e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29266e+03 1.28928e+05 -6.07884e+03 -8.24461e+05 1.91668e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.22656e+01 -6.94691e+05 1.27177e+05 -5.67515e+05 -5.65663e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01197e+02 -1.98778e+02 8.06422e+01 2.84091e-06 Step Time 117000 234.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.60772e+02 8.62104e+02 7.73796e+02 3.11630e+01 5.81354e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36634e+03 1.28928e+05 -6.08833e+03 -8.25541e+05 1.87869e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.70369e+01 -6.95801e+05 1.26670e+05 -5.69131e+05 -5.65542e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99996e+02 -1.99398e+02 7.91007e+01 2.19035e-06 Step Time 117500 235.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75273e+02 9.18424e+02 7.63510e+02 2.67603e+01 5.83729e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25775e+03 1.28405e+05 -6.09906e+03 -8.25130e+05 1.87330e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.08150e+01 -6.95945e+05 1.26926e+05 -5.69018e+05 -5.65404e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00604e+02 -2.00101e+02 2.29213e+01 2.89913e-06 Step Time 118000 236.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.90378e+02 8.32256e+02 7.75111e+02 3.06895e+01 5.66170e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27821e+03 1.28359e+05 -6.09561e+03 -8.25431e+05 1.89618e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.02673e+01 -6.96339e+05 1.26742e+05 -5.69597e+05 -5.65438e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00167e+02 -1.99875e+02 3.40758e+01 2.62648e-06 Step Time 118500 237.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75069e+02 8.80727e+02 7.68979e+02 2.78815e+01 5.75576e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31177e+03 1.29746e+05 -6.09818e+03 -8.26011e+05 1.92584e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.00601e+02 -6.95397e+05 1.27454e+05 -5.67944e+05 -5.65414e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01853e+02 -2.00044e+02 2.02632e+02 2.98208e-06 Step Time 119000 238.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62989e+02 9.36299e+02 7.38620e+02 2.58659e+01 5.72948e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22557e+03 1.26761e+05 -6.07620e+03 -8.22146e+05 1.85692e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.41504e+01 -6.94679e+05 1.26227e+05 -5.68451e+05 -5.65656e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98949e+02 -1.98605e+02 -7.32950e+01 2.46222e-06 Step Time 119500 239.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.61467e+02 8.91583e+02 6.98078e+02 2.79971e+01 5.40209e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19539e+03 1.27328e+05 -6.08559e+03 -8.23253e+05 1.97783e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.99581e+01 -6.95139e+05 1.27146e+05 -5.67993e+05 -5.65561e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01124e+02 -1.99219e+02 -5.56778e+01 3.67648e-06 Step Time 120000 240.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.23854e+02 9.14231e+02 7.29578e+02 3.50022e+01 5.65389e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25072e+03 1.28403e+05 -6.08509e+03 -8.23519e+05 1.94228e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.09068e+01 -6.94250e+05 1.27411e+05 -5.66839e+05 -5.65519e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01751e+02 -1.99187e+02 3.99076e+01 2.37473e-06 Step Time 120500 241.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68213e+02 9.87603e+02 7.35015e+02 2.65978e+01 5.71642e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26569e+03 1.26851e+05 -6.07870e+03 -8.20860e+05 1.91715e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.09596e+01 -6.93135e+05 1.27244e+05 -5.65890e+05 -5.65625e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01357e+02 -1.98769e+02 -4.12434e+01 2.94978e-06 Step Time 121000 242.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.39274e+02 8.84139e+02 7.56952e+02 2.59257e+01 5.72242e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29590e+03 1.27855e+05 -6.08820e+03 -8.23998e+05 1.92626e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.36495e+01 -6.95367e+05 1.26867e+05 -5.68500e+05 -5.65479e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00462e+02 -1.99390e+02 -5.27817e+01 3.46654e-06 Step Time 121500 243.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.82426e+02 9.26968e+02 7.41033e+02 1.93905e+01 5.88030e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21275e+03 1.25756e+05 -6.08682e+03 -8.20587e+05 1.91294e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.88998e+01 -6.94055e+05 1.27207e+05 -5.66848e+05 -5.65507e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01269e+02 -1.99300e+02 -1.69287e+02 3.63460e-06 Step Time 122000 244.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.22803e+02 9.67135e+02 7.53299e+02 3.59841e+01 5.72758e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29275e+03 1.26455e+05 -6.08624e+03 -8.21125e+05 1.96667e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.42263e+01 -6.93680e+05 1.27240e+05 -5.66440e+05 -5.65489e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01348e+02 -1.99262e+02 -8.52892e+01 2.75268e-06 Step Time 122500 245.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.28639e+02 8.94577e+02 7.69351e+02 3.19058e+01 6.00192e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34494e+03 1.26798e+05 -6.07740e+03 -8.21790e+05 1.93827e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.67894e+01 -6.94075e+05 1.26821e+05 -5.67255e+05 -5.65595e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00354e+02 -1.98684e+02 -8.00053e+01 2.79015e-06 Step Time 123000 246.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.65795e+02 9.30760e+02 7.37729e+02 2.49338e+01 5.56519e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26941e+03 1.28722e+05 -6.07693e+03 -8.23595e+05 1.98894e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.35240e+01 -6.94023e+05 1.26632e+05 -5.67391e+05 -5.65584e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99907e+02 -1.98653e+02 1.36381e+02 2.37416e-06 Step Time 123500 247.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.56956e+02 9.73435e+02 7.49149e+02 2.74922e+01 5.76548e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39551e+03 1.27891e+05 -6.07749e+03 -8.23912e+05 1.89406e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.87289e+01 -6.95047e+05 1.26670e+05 -5.68378e+05 -5.65583e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99997e+02 -1.98690e+02 -3.19977e+01 2.37310e-06 Step Time 124000 248.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.13275e+02 9.16770e+02 7.38839e+02 1.69189e+01 5.79304e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24130e+03 1.29703e+05 -6.07333e+03 -8.25289e+05 1.96810e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.73382e+01 -6.94708e+05 1.26634e+05 -5.68074e+05 -5.65631e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99912e+02 -1.98418e+02 2.48843e+02 3.17849e-06 Step Time 124500 249.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.45505e+02 8.76087e+02 7.57995e+02 1.88825e+01 5.48161e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28124e+03 1.27736e+05 -6.06194e+03 -8.24355e+05 1.93617e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.00280e+01 -6.95827e+05 1.26080e+05 -5.69747e+05 -5.65750e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98600e+02 -1.97675e+02 -1.32276e+02 2.02174e-06 Step Time 125000 250.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.79650e+02 8.55388e+02 7.46769e+02 2.15227e+01 5.82815e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38307e+03 1.29590e+05 -6.07854e+03 -8.25133e+05 1.89678e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.98679e+01 -6.94676e+05 1.26352e+05 -5.68324e+05 -5.65493e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99244e+02 -1.98758e+02 1.75524e+02 4.29834e-06 Step Time 125500 251.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.33079e+02 9.24576e+02 7.62240e+02 2.27872e+01 5.93955e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25591e+03 1.28506e+05 -6.07515e+03 -8.24216e+05 1.95426e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.53287e+01 -6.94853e+05 1.27580e+05 -5.67272e+05 -5.65581e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02153e+02 -1.98537e+02 7.05249e+01 3.62215e-06 Step Time 126000 252.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 2.92227e+02 8.54769e+02 7.37223e+02 2.38031e+01 6.15588e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28026e+03 1.26999e+05 -6.07687e+03 -8.23219e+05 1.92720e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.71727e+01 -6.95488e+05 1.27238e+05 -5.68251e+05 -5.65557e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01342e+02 -1.98649e+02 -7.46060e+01 2.96975e-06 Step Time 126500 253.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.33154e+02 8.70349e+02 7.44277e+02 1.91984e+01 6.10874e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34662e+03 1.28869e+05 -6.08115e+03 -8.25935e+05 1.87505e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.62575e+01 -6.96271e+05 1.25990e+05 -5.70281e+05 -5.65463e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98387e+02 -1.98929e+02 8.86825e+01 2.28591e-06 Step Time 127000 254.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.65629e+02 9.17645e+02 8.02407e+02 2.89277e+01 5.92533e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28671e+03 1.26580e+05 -6.06144e+03 -8.22158e+05 1.92138e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.56611e+01 -6.94649e+05 1.26800e+05 -5.67849e+05 -5.65747e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00305e+02 -1.97642e+02 -1.67878e+02 2.91055e-06 Step Time 127500 255.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.02854e+02 9.10088e+02 7.63665e+02 2.42292e+01 5.73958e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26633e+03 1.28273e+05 -6.07646e+03 -8.22716e+05 1.91748e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.72053e+01 -6.93584e+05 1.27200e+05 -5.66384e+05 -5.65527e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01253e+02 -1.98623e+02 1.70333e+02 3.45096e-06 Step Time 128000 256.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.86085e+02 9.34082e+02 7.89512e+02 3.27354e+01 6.12923e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35297e+03 1.28839e+05 -6.06550e+03 -8.23835e+05 1.93728e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.65790e+01 -6.93939e+05 1.26692e+05 -5.67246e+05 -5.65671e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00050e+02 -1.97907e+02 8.99446e+01 2.56262e-06 Step Time 128500 257.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68891e+02 8.79624e+02 7.72375e+02 3.39370e+01 5.72517e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29483e+03 1.27194e+05 -6.05694e+03 -8.23602e+05 1.94304e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.14341e+01 -6.95508e+05 1.27216e+05 -5.68292e+05 -5.65792e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01289e+02 -1.97349e+02 -1.38795e+02 2.81366e-06 Step Time 129000 258.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73925e+02 9.12857e+02 7.85726e+02 2.94770e+01 5.41108e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31669e+03 1.28058e+05 -6.06868e+03 -8.25259e+05 1.91823e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69624e+01 -6.96325e+05 1.26407e+05 -5.69918e+05 -5.65565e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99374e+02 -1.98114e+02 -8.00684e+01 2.27938e-06 Step Time 129500 259.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.24693e+02 9.48297e+02 7.63331e+02 2.50743e+01 5.94120e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34501e+03 1.28681e+05 -6.07616e+03 -8.25607e+05 1.90817e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.28233e+01 -6.95911e+05 1.26327e+05 -5.69584e+05 -5.65462e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99185e+02 -1.98603e+02 4.93797e+00 2.36338e-06 Step Time 130000 260.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.61023e+02 8.92082e+02 8.19749e+02 3.04672e+01 5.92446e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38461e+03 1.26438e+05 -6.08593e+03 -8.22771e+05 1.83759e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.94890e+01 -6.95431e+05 1.26446e+05 -5.68985e+05 -5.65285e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99467e+02 -1.99241e+02 -1.89543e+02 2.56513e-06 Step Time 130500 261.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.61016e+02 9.39374e+02 7.70726e+02 3.64155e+01 5.61370e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30426e+03 1.27734e+05 -6.07932e+03 -8.23933e+05 1.89776e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.37413e+01 -6.95333e+05 1.27159e+05 -5.68174e+05 -5.65424e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01155e+02 -1.98809e+02 -6.26839e+01 2.55666e-06 Step Time 131000 262.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.82142e+02 8.98336e+02 7.88666e+02 3.03313e+01 6.09984e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25465e+03 1.28457e+05 -6.08195e+03 -8.25294e+05 1.95532e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.17458e+01 -6.95928e+05 1.26624e+05 -5.69304e+05 -5.65342e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99888e+02 -1.98981e+02 2.24351e+00 3.02402e-06 Step Time 131500 263.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68751e+02 9.34836e+02 7.95752e+02 2.54741e+01 5.93584e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33794e+03 1.29053e+05 -6.08350e+03 -8.25786e+05 1.95345e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.23858e+01 -6.95724e+05 1.26465e+05 -5.69259e+05 -5.65294e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99511e+02 -1.99083e+02 1.19686e+02 2.71640e-06 Step Time 132000 264.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.27903e+02 9.21145e+02 7.46395e+02 2.33168e+01 5.75813e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33950e+03 1.29934e+05 -6.08417e+03 -8.26949e+05 2.00740e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.94737e+01 -6.96058e+05 1.27091e+05 -5.68968e+05 -5.65294e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00993e+02 -1.99126e+02 1.53335e+02 3.08309e-06 Step Time 132500 265.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44645e+02 9.22262e+02 7.42196e+02 3.10653e+01 5.75102e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29078e+03 1.28348e+05 -6.08031e+03 -8.25027e+05 1.90605e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.19467e+01 -6.95876e+05 1.26930e+05 -5.68946e+05 -5.65337e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00613e+02 -1.98874e+02 1.50577e+00 3.01560e-06 Step Time 133000 266.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.90826e+02 9.70214e+02 7.09163e+02 1.98886e+01 5.85405e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31038e+03 1.28822e+05 -6.07520e+03 -8.24817e+05 1.87530e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.19192e+01 -6.95117e+05 1.27028e+05 -5.68090e+05 -5.65431e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00844e+02 -1.98540e+02 9.78600e+01 2.88132e-06 Step Time 133500 267.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.02290e+02 9.28855e+02 7.23347e+02 2.21889e+01 5.73473e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25495e+03 1.26696e+05 -6.07235e+03 -8.23465e+05 1.96758e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.91993e+01 -6.95879e+05 1.25660e+05 -5.70220e+05 -5.65398e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97605e+02 -1.98354e+02 -1.66255e+02 2.37186e-06 Step Time 134000 268.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.48217e+02 9.25968e+02 7.52096e+02 3.21377e+01 5.57405e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25207e+03 1.28755e+05 -6.05803e+03 -8.24643e+05 1.99357e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.28242e+01 -6.94902e+05 1.26863e+05 -5.68039e+05 -5.65588e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00454e+02 -1.97421e+02 4.54502e+01 2.56881e-06 Step Time 134500 269.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.46858e+02 9.25329e+02 7.66420e+02 2.46376e+01 5.97375e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30309e+03 1.26656e+05 -6.05236e+03 -8.21682e+05 1.91943e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.26069e+01 -6.94132e+05 1.26816e+05 -5.67316e+05 -5.65673e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00343e+02 -1.97051e+02 -1.51554e+02 3.34506e-06 Step Time 135000 270.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.23226e+02 9.05942e+02 7.17273e+02 2.67014e+01 5.92216e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27060e+03 1.28321e+05 -6.06796e+03 -8.25157e+05 1.88729e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.32065e+01 -6.96007e+05 1.27106e+05 -5.68901e+05 -5.65450e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01030e+02 -1.98068e+02 -1.38846e+01 2.58272e-06 Step Time 135500 271.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.97700e+02 8.82303e+02 7.48338e+02 2.48550e+01 5.64682e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25749e+03 1.28628e+05 -6.07814e+03 -8.24342e+05 1.92152e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.56927e+01 -6.94939e+05 1.26417e+05 -5.68522e+05 -5.65329e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99398e+02 -1.98732e+02 4.19938e+01 3.83936e-06 Step Time 136000 272.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44492e+02 8.94474e+02 7.89182e+02 2.44661e+01 5.67809e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28833e+03 1.26665e+05 -6.06081e+03 -8.22772e+05 1.90088e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79965e+01 -6.95290e+05 1.26327e+05 -5.68963e+05 -5.65596e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99185e+02 -1.97602e+02 -1.56387e+02 2.72983e-06 Step Time 136500 273.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.24076e+02 8.24186e+02 7.30422e+02 3.62876e+01 5.70620e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24900e+03 1.28136e+05 -6.04996e+03 -8.24026e+05 1.86070e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.20538e+01 -6.95152e+05 1.26353e+05 -5.68799e+05 -5.65688e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99246e+02 -1.96895e+02 -6.26760e+01 2.65291e-06 Step Time 137000 274.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.02188e+02 9.62005e+02 7.32471e+02 2.97619e+01 5.73891e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22668e+03 1.26780e+05 -6.04996e+03 -8.23362e+05 1.93732e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.95966e+01 -6.95778e+05 1.26080e+05 -5.69698e+05 -5.65690e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98600e+02 -1.96895e+02 -2.05320e+02 2.48985e-06 Step Time 137500 275.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51454e+02 8.97990e+02 7.96571e+02 2.36410e+01 5.78138e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34738e+03 1.29722e+05 -6.06005e+03 -8.25617e+05 1.91927e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.49457e+01 -6.94956e+05 1.26944e+05 -5.68012e+05 -5.65509e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00646e+02 -1.97552e+02 2.41840e+02 2.77257e-06 Step Time 138000 276.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44253e+02 9.60141e+02 7.41672e+02 2.24740e+01 5.66532e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25841e+03 1.28320e+05 -6.06766e+03 -8.23852e+05 2.01145e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.77432e+01 -6.94617e+05 1.26535e+05 -5.68082e+05 -5.65432e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99677e+02 -1.98048e+02 4.49890e+01 2.50067e-06 Step Time 138500 277.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.69528e+02 8.39200e+02 7.97234e+02 2.02880e+01 6.19461e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35659e+03 1.27010e+05 -6.07194e+03 -8.21531e+05 1.86258e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65403e+01 -6.93662e+05 1.26751e+05 -5.66910e+05 -5.65319e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00190e+02 -1.98328e+02 5.16986e+01 3.01958e-06 Step Time 139000 278.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.66315e+02 9.28908e+02 7.95935e+02 2.90057e+01 5.48836e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29185e+03 1.27685e+05 -6.06710e+03 -8.23104e+05 1.90082e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.89209e+01 -6.94556e+05 1.25555e+05 -5.69001e+05 -5.65395e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97356e+02 -1.98012e+02 -6.01441e+01 3.08385e-06 Step Time 139500 279.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.24682e+02 9.55680e+02 7.40200e+02 2.20258e+01 6.01758e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24756e+03 1.27053e+05 -6.07402e+03 -8.22607e+05 1.94049e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.61082e+01 -6.94710e+05 1.26588e+05 -5.68122e+05 -5.65290e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99803e+02 -1.98463e+02 -3.67705e+01 2.33355e-06 Step Time 140000 280.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44582e+02 9.01410e+02 7.72332e+02 2.46845e+01 5.98161e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29467e+03 1.28293e+05 -6.09270e+03 -8.23910e+05 1.84554e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.62418e+01 -6.94842e+05 1.26799e+05 -5.68043e+05 -5.65033e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00302e+02 -1.99685e+02 1.51514e+02 3.85910e-06 Step Time 140500 281.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.45011e+02 9.31090e+02 7.32303e+02 1.93342e+01 5.66402e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28164e+03 1.27815e+05 -6.09779e+03 -8.23002e+05 1.90185e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.58006e+01 -6.94421e+05 1.27357e+05 -5.67064e+05 -5.64958e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01624e+02 -2.00018e+02 1.39220e+01 3.33269e-06 Step Time 141000 282.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.38746e+02 8.77860e+02 7.14938e+02 2.39540e+01 6.11924e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29177e+03 1.28574e+05 -6.10580e+03 -8.24278e+05 1.89734e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79436e+01 -6.94986e+05 1.26408e+05 -5.68577e+05 -5.64807e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99377e+02 -2.00543e+02 1.22759e+02 3.14491e-06 Step Time 141500 283.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85344e+02 9.44092e+02 7.61384e+02 2.47075e+01 5.81160e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29707e+03 1.30426e+05 -6.09408e+03 -8.27120e+05 1.98385e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.31275e+01 -6.95728e+05 1.27435e+05 -5.68293e+05 -5.65002e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01809e+02 -1.99775e+02 1.76490e+02 3.27667e-06 Step Time 142000 284.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.99392e+02 8.51267e+02 7.39251e+02 2.37584e+01 5.86515e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33775e+03 1.29495e+05 -6.08225e+03 -8.26416e+05 1.96467e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.02508e+02 -6.95998e+05 1.26499e+05 -5.69499e+05 -5.65120e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99592e+02 -1.99001e+02 7.66062e+01 2.63421e-06 Step Time 142500 285.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.57410e+02 8.60374e+02 7.64891e+02 2.81258e+01 5.81091e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28397e+03 1.27962e+05 -6.05933e+03 -8.23886e+05 1.94877e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.43553e+01 -6.95105e+05 1.27655e+05 -5.67450e+05 -5.65396e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02329e+02 -1.97505e+02 -8.41354e+01 2.75980e-06 Step Time 143000 286.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.45760e+02 9.19817e+02 7.58137e+02 2.65270e+01 6.10853e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33855e+03 1.27931e+05 -6.05767e+03 -8.23655e+05 1.93726e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.87290e+01 -6.94757e+05 1.26449e+05 -5.68308e+05 -5.65422e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99473e+02 -1.97397e+02 -2.30867e+01 3.51677e-06 Step Time 143500 287.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.94842e+02 9.78582e+02 7.98951e+02 4.45961e+01 5.81435e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28049e+03 1.27751e+05 -6.06176e+03 -8.23292e+05 1.91701e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.93166e+01 -6.94507e+05 1.26873e+05 -5.67635e+05 -5.65399e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00477e+02 -1.97663e+02 -5.65187e+01 2.24864e-06 Step Time 144000 288.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.41726e+02 9.37721e+02 7.30424e+02 2.24485e+01 6.01380e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33041e+03 1.27899e+05 -6.06816e+03 -8.23746e+05 1.90570e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.00494e+01 -6.94976e+05 1.27378e+05 -5.67597e+05 -5.65299e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01675e+02 -1.98081e+02 -4.39625e+00 3.25523e-06 Step Time 144500 289.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63733e+02 9.69469e+02 7.67150e+02 3.50140e+01 5.78267e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26395e+03 1.28273e+05 -6.06682e+03 -8.23559e+05 1.96087e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.86303e+01 -6.94366e+05 1.27221e+05 -5.67145e+05 -5.65295e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01302e+02 -1.97993e+02 7.04964e+01 2.46313e-06 Step Time 145000 290.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.65009e+02 8.70492e+02 7.18197e+02 2.29115e+01 6.01880e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30678e+03 1.28724e+05 -6.08210e+03 -8.25306e+05 1.88931e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.47077e+01 -6.95814e+05 1.26867e+05 -5.68948e+05 -5.65125e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00463e+02 -1.98991e+02 1.59235e+01 3.62012e-06 Step Time 145500 291.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.48240e+02 9.06877e+02 7.49135e+02 3.09722e+01 5.75635e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34601e+03 1.29269e+05 -6.08449e+03 -8.27045e+05 1.84718e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.99025e+01 -6.96967e+05 1.26500e+05 -5.70468e+05 -5.65030e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99593e+02 -1.99147e+02 6.58642e+01 2.72032e-06 Step Time 146000 292.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.23731e+02 8.36155e+02 7.23052e+02 2.74824e+01 5.70901e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29510e+03 1.27992e+05 -6.08101e+03 -8.26129e+05 1.91816e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.04331e+01 -6.97464e+05 1.26682e+05 -5.70782e+05 -5.65062e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00025e+02 -1.98920e+02 -1.28527e+02 2.64085e-06 Step Time 146500 293.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78856e+02 9.08655e+02 7.61601e+02 2.39776e+01 6.07608e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35156e+03 1.27363e+05 -6.08390e+03 -8.22865e+05 1.90065e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.03817e+02 -6.94549e+05 1.26280e+05 -5.68269e+05 -5.65017e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99072e+02 -1.99109e+02 -1.05157e+02 2.69370e-06 Step Time 147000 294.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.47684e+02 8.41459e+02 7.17143e+02 2.46114e+01 5.86235e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36721e+03 1.28440e+05 -6.08386e+03 -8.25762e+05 1.87472e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.06402e+01 -6.96577e+05 1.26337e+05 -5.70240e+05 -5.65010e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99208e+02 -1.99106e+02 -9.22580e+01 3.61473e-06 Step Time 147500 295.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.21400e+02 9.76261e+02 7.38923e+02 3.43294e+01 5.73677e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29818e+03 1.28940e+05 -6.07805e+03 -8.25425e+05 1.94407e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.90989e+01 -6.95497e+05 1.26211e+05 -5.69286e+05 -5.65075e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98909e+02 -1.98726e+02 4.50216e+01 2.18662e-06 Step Time 148000 296.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.52476e+02 8.73905e+02 7.36490e+02 2.28804e+01 5.78499e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.40007e+03 1.25627e+05 -6.06435e+03 -8.22293e+05 1.88929e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.67405e+01 -6.95820e+05 1.28025e+05 -5.67795e+05 -5.65274e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.03205e+02 -1.97832e+02 -2.90769e+02 3.04362e-06 Step Time 148500 297.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.56013e+02 9.11093e+02 7.45043e+02 3.04960e+01 5.98536e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31923e+03 1.26630e+05 -6.06833e+03 -8.22839e+05 1.90497e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.87906e+01 -6.95333e+05 1.26963e+05 -5.68370e+05 -5.65213e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00691e+02 -1.98092e+02 -1.58732e+02 3.17959e-06 Step Time 149000 298.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63785e+02 8.61535e+02 7.56990e+02 2.74138e+01 5.97943e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35754e+03 1.27406e+05 -6.06384e+03 -8.24278e+05 1.91496e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.02927e+01 -6.95985e+05 1.26959e+05 -5.69027e+05 -5.65265e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00681e+02 -1.97799e+02 -1.43282e+02 2.50189e-06 Step Time 149500 299.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.76219e+02 8.97932e+02 7.41829e+02 2.48948e+01 5.96201e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32071e+03 1.28106e+05 -6.07916e+03 -8.24843e+05 1.94638e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.40526e+01 -6.95838e+05 1.26619e+05 -5.69219e+05 -5.65002e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99876e+02 -1.98799e+02 -6.07715e+01 3.21708e-06 Step Time 150000 300.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.41601e+02 8.89586e+02 7.86461e+02 3.11634e+01 5.66809e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37719e+03 1.27076e+05 -6.08367e+03 -8.22664e+05 1.91964e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.43935e+01 -6.94694e+05 1.26286e+05 -5.68408e+05 -5.64953e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99088e+02 -1.99094e+02 -2.93292e+01 3.34682e-06 Step Time 150500 301.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.30650e+02 9.55268e+02 7.42888e+02 2.10014e+01 5.60953e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31281e+03 1.27910e+05 -6.09095e+03 -8.24250e+05 1.91807e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.03247e+02 -6.95486e+05 1.26766e+05 -5.68720e+05 -5.64839e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00225e+02 -1.99570e+02 4.72114e+01 2.20156e-06 Step Time 151000 302.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73160e+02 9.69105e+02 7.10437e+02 2.66385e+01 6.09836e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39302e+03 1.28101e+05 -6.08612e+03 -8.24891e+05 1.88531e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.82737e+01 -6.95820e+05 1.26742e+05 -5.69078e+05 -5.64915e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00167e+02 -1.99254e+02 -1.86499e+01 2.58131e-06 Step Time 151500 303.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.43030e+02 9.23209e+02 7.32490e+02 2.56663e+01 5.65717e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35117e+03 1.27928e+05 -6.08347e+03 -8.24898e+05 1.95585e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.77589e+01 -6.96079e+05 1.26683e+05 -5.69396e+05 -5.64910e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00027e+02 -1.99080e+02 2.52847e+01 2.86720e-06 Step Time 152000 304.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.34381e+02 9.07746e+02 7.83784e+02 2.29754e+01 5.98514e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36184e+03 1.27717e+05 -6.08275e+03 -8.25337e+05 1.91282e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65763e+01 -6.96715e+05 1.26591e+05 -5.70123e+05 -5.64903e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99811e+02 -1.99033e+02 -4.50466e+01 3.45824e-06 Step Time 152500 305.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.46538e+02 9.27910e+02 7.65173e+02 2.62830e+01 6.21548e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38163e+03 1.26954e+05 -6.07185e+03 -8.23115e+05 2.00824e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.99994e+01 -6.95056e+05 1.26240e+05 -5.68815e+05 -5.65075e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98979e+02 -1.98322e+02 -5.35426e+01 2.45919e-06 Step Time 153000 306.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.03498e+02 9.34518e+02 7.78573e+02 3.33892e+01 5.96537e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31214e+03 1.28780e+05 -6.07479e+03 -8.24583e+05 1.91187e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.82313e+01 -6.94818e+05 1.27076e+05 -5.67742e+05 -5.65028e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00960e+02 -1.98514e+02 1.62052e+02 2.68335e-06 Step Time 153500 307.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.90025e+02 9.18585e+02 7.27097e+02 1.97187e+01 5.65927e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30814e+03 1.28504e+05 -6.07630e+03 -8.25787e+05 1.95903e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.21707e+01 -6.96399e+05 1.27561e+05 -5.68837e+05 -5.64966e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02108e+02 -1.98612e+02 2.94174e+01 2.85112e-06 Step Time 154000 308.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.98313e+02 9.16552e+02 7.04540e+02 2.56114e+01 5.73253e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27257e+03 1.27698e+05 -6.08912e+03 -8.22824e+05 1.94012e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.73666e+01 -6.94297e+05 1.26579e+05 -5.67718e+05 -5.64841e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99782e+02 -1.99450e+02 1.98424e+01 3.29497e-06 Step Time 154500 309.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.37907e+02 8.73769e+02 7.20438e+02 1.79165e+01 5.75592e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33333e+03 1.28220e+05 -6.08120e+03 -8.23492e+05 1.85292e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.37954e+01 -6.94458e+05 1.27758e+05 -5.66700e+05 -5.64920e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02574e+02 -1.98932e+02 5.78721e+01 3.05530e-06 Step Time 155000 310.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.05910e+02 9.56779e+02 7.68791e+02 3.32060e+01 5.67667e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24564e+03 1.28498e+05 -6.09062e+03 -8.25157e+05 1.95140e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55726e+01 -6.95755e+05 1.27827e+05 -5.67928e+05 -5.64778e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02738e+02 -1.99549e+02 2.81155e+01 2.47102e-06 Step Time 155500 311.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78416e+02 9.85457e+02 8.20972e+02 2.82835e+01 5.83291e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18797e+03 1.27718e+05 -6.07440e+03 -8.24746e+05 1.95214e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.48283e+01 -6.96102e+05 1.27947e+05 -5.68154e+05 -5.64957e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.03022e+02 -1.98488e+02 -1.18845e+02 2.28310e-06 Step Time 156000 312.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.35480e+02 8.90759e+02 7.44645e+02 2.78291e+01 5.89192e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30564e+03 1.26867e+05 -6.07358e+03 -8.23764e+05 1.90008e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56717e+01 -6.96112e+05 1.26475e+05 -5.69637e+05 -5.64926e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99535e+02 -1.98434e+02 -2.09324e+02 2.92206e-06 Step Time 156500 313.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.89674e+02 8.77544e+02 7.23218e+02 2.28508e+01 5.84458e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25650e+03 1.28636e+05 -6.09295e+03 -8.24757e+05 1.86187e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.89794e+01 -6.95418e+05 1.26660e+05 -5.68758e+05 -5.64691e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99974e+02 -1.99701e+02 1.39637e+02 2.23672e-06 Step Time 157000 314.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51877e+02 9.15950e+02 7.31746e+02 2.10717e+01 6.13156e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30974e+03 1.25915e+05 -6.08818e+03 -8.20637e+05 1.91719e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.26766e+01 -6.93866e+05 1.27560e+05 -5.66306e+05 -5.64738e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02105e+02 -1.99389e+02 -9.92101e+01 3.44057e-06 Step Time 157500 315.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78288e+02 9.89677e+02 7.37120e+02 2.13275e+01 5.81186e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31623e+03 1.28278e+05 -6.09529e+03 -8.23895e+05 1.90108e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.32132e+01 -6.94704e+05 1.26560e+05 -5.68144e+05 -5.64636e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99736e+02 -1.99854e+02 9.36228e+01 2.73687e-06 Step Time 158000 316.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.05575e+02 9.30151e+02 7.72754e+02 2.98360e+01 5.79587e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26587e+03 1.26422e+05 -6.09174e+03 -8.21457e+05 1.91110e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.45837e+01 -6.94157e+05 1.25409e+05 -5.68749e+05 -5.64695e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97010e+02 -1.99622e+02 -7.78999e+01 2.51535e-06 Step Time 158500 317.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62760e+02 8.56387e+02 7.52108e+02 2.32261e+01 5.84099e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31090e+03 1.26349e+05 -6.09046e+03 -8.21369e+05 1.95967e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.25556e+01 -6.94168e+05 1.26380e+05 -5.67788e+05 -5.64685e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99311e+02 -1.99538e+02 -8.67362e+01 2.88276e-06 Step Time 159000 318.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.03702e+02 8.85392e+02 7.76336e+02 2.94755e+01 5.57388e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29965e+03 1.28150e+05 -6.08105e+03 -8.24671e+05 1.86050e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.76811e+01 -6.95692e+05 1.26530e+05 -5.69162e+05 -5.64822e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99665e+02 -1.98922e+02 -5.51354e+01 2.67094e-06 Step Time 159500 319.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77951e+02 8.71289e+02 7.60321e+02 2.58447e+01 5.93631e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29457e+03 1.29601e+05 -6.08544e+03 -8.26996e+05 1.93333e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.35792e+01 -6.96530e+05 1.27657e+05 -5.68873e+05 -5.64762e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02333e+02 -1.99209e+02 8.78724e+01 2.17946e-06 Step Time 160000 320.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.54007e+02 9.36142e+02 7.27261e+02 2.69609e+01 5.97015e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28127e+03 1.27312e+05 -6.08118e+03 -8.23118e+05 1.89355e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.43485e+01 -6.95007e+05 1.26828e+05 -5.68178e+05 -5.64810e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00372e+02 -1.98931e+02 -1.10754e+01 2.65627e-06 Step Time 160500 321.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.46346e+02 9.61152e+02 7.57030e+02 1.96503e+01 5.52206e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28263e+03 1.29289e+05 -6.08660e+03 -8.25230e+05 1.96845e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.92644e+01 -6.95051e+05 1.26510e+05 -5.68541e+05 -5.64730e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99619e+02 -1.99285e+02 1.31879e+02 3.51426e-06 Step Time 161000 322.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.09229e+02 8.54069e+02 7.35823e+02 2.93013e+01 5.70084e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28857e+03 1.28052e+05 -6.08043e+03 -8.24954e+05 1.92123e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.10494e+01 -6.96094e+05 1.25112e+05 -5.70981e+05 -5.64765e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96308e+02 -1.98882e+02 -5.55798e+01 2.90662e-06 Step Time 161500 323.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73172e+02 9.07863e+02 7.14778e+02 2.02349e+01 5.81369e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31603e+03 1.28770e+05 -6.09209e+03 -8.26860e+05 1.82935e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.66195e+01 -6.97352e+05 1.27236e+05 -5.70117e+05 -5.64618e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01337e+02 -1.99644e+02 4.30988e+00 2.00893e-06 Step Time 162000 324.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.49131e+02 8.92652e+02 7.45513e+02 2.70860e+01 6.03849e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27002e+03 1.26929e+05 -6.09652e+03 -8.24140e+05 1.83477e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.65751e+01 -6.96538e+05 1.26521e+05 -5.70017e+05 -5.64502e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99644e+02 -1.99935e+02 -1.01153e+02 3.12752e-06 Step Time 162500 325.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63142e+02 8.57034e+02 7.69754e+02 2.28071e+01 6.08116e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31086e+03 1.29883e+05 -6.08141e+03 -8.27173e+05 1.90748e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.17170e+01 -6.96470e+05 1.26693e+05 -5.69778e+05 -5.64750e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00050e+02 -1.98946e+02 1.48408e+02 2.25272e-06 Step Time 163000 326.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.38455e+02 9.24625e+02 7.52999e+02 2.43738e+01 6.10512e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38140e+03 1.28133e+05 -6.07124e+03 -8.24014e+05 1.95899e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62276e+01 -6.94895e+05 1.26546e+05 -5.68348e+05 -5.64875e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99704e+02 -1.98282e+02 3.91470e+01 2.94334e-06 Step Time 163500 327.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.41174e+02 9.14993e+02 7.36381e+02 2.39141e+01 5.78373e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39275e+03 1.29711e+05 -6.07719e+03 -8.27432e+05 1.93484e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.65945e+01 -6.96789e+05 1.26592e+05 -5.70197e+05 -5.64800e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99812e+02 -1.98670e+02 1.10361e+02 2.57154e-06 Step Time 164000 328.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.41702e+02 9.15564e+02 7.35697e+02 2.07278e+01 5.65152e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38013e+03 1.27448e+05 -6.07979e+03 -8.25776e+05 1.96913e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.87449e+01 -6.97400e+05 1.26530e+05 -5.70871e+05 -5.64695e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99665e+02 -1.98840e+02 -1.38476e+02 3.12779e-06 Step Time 164500 329.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85256e+02 8.45625e+02 7.77636e+02 3.62982e+01 6.12154e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37760e+03 1.28397e+05 -6.07581e+03 -8.26227e+05 1.88743e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.05043e+01 -6.96913e+05 1.27135e+05 -5.69779e+05 -5.64768e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01097e+02 -1.98580e+02 7.13943e+01 2.84470e-06 Step Time 165000 330.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77062e+02 9.36400e+02 7.86766e+02 2.55598e+01 6.07090e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.44490e+03 1.26711e+05 -6.08832e+03 -8.21009e+05 1.89626e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.77023e+01 -6.93235e+05 1.26154e+05 -5.67080e+05 -5.64606e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98776e+02 -1.99398e+02 2.27495e+01 2.81822e-06 Step Time 165500 331.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.58070e+02 8.96073e+02 7.63241e+02 1.94918e+01 5.83241e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.44003e+03 1.27899e+05 -6.08270e+03 -8.23398e+05 1.88645e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.80643e+01 -6.94556e+05 1.26065e+05 -5.68492e+05 -5.64643e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98563e+02 -1.99030e+02 4.76234e+01 3.09305e-06 Step Time 166000 332.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63277e+02 9.89641e+02 7.29599e+02 2.51209e+01 5.65518e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27670e+03 1.25816e+05 -6.07892e+03 -8.20433e+05 1.92259e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.66390e+01 -6.93746e+05 1.26594e+05 -5.67152e+05 -5.64682e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99817e+02 -1.98783e+02 -2.02558e+02 1.97696e-06 Step Time 166500 333.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.46256e+02 8.83286e+02 7.74436e+02 2.97170e+01 5.97495e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36836e+03 1.28110e+05 -6.07388e+03 -8.24867e+05 1.92720e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58640e+01 -6.95838e+05 1.27353e+05 -5.68485e+05 -5.64777e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01616e+02 -1.98454e+02 -5.30353e+00 2.79988e-06 Step Time 167000 334.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.53502e+02 9.26971e+02 7.71240e+02 2.32057e+01 5.95164e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30781e+03 1.27596e+05 -6.06917e+03 -8.23435e+05 1.94696e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.37104e+01 -6.94910e+05 1.27647e+05 -5.67262e+05 -5.64811e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02312e+02 -1.98146e+02 7.54187e+00 3.26090e-06 Step Time 167500 335.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.69110e+02 9.80195e+02 7.21624e+02 1.91745e+01 5.91211e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.44004e+03 1.27419e+05 -6.06644e+03 -8.22549e+05 1.93528e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.39332e+01 -6.94066e+05 1.26751e+05 -5.67315e+05 -5.64808e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00189e+02 -1.97968e+02 -6.04888e+00 2.88654e-06 Step Time 168000 336.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.38875e+02 9.11052e+02 7.40721e+02 2.29780e+01 5.35205e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30280e+03 1.27380e+05 -6.07398e+03 -8.23899e+05 1.93795e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49290e+01 -6.95638e+05 1.26744e+05 -5.68894e+05 -5.64750e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00172e+02 -1.98460e+02 -4.61312e+01 2.80020e-06 Step Time 168500 337.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77947e+02 9.51964e+02 7.37869e+02 1.57260e+01 5.96971e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34939e+03 1.28179e+05 -6.07716e+03 -8.23374e+05 1.98389e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.02366e+02 -6.94156e+05 1.25949e+05 -5.68208e+05 -5.64639e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98289e+02 -1.98668e+02 3.43610e+01 2.80840e-06 Step Time 169000 338.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73797e+02 9.61443e+02 7.46194e+02 1.77123e+01 5.74375e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27061e+03 1.26657e+05 -6.08380e+03 -8.23597e+05 1.88395e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.00066e+01 -6.96126e+05 1.27287e+05 -5.68839e+05 -5.64539e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01459e+02 -1.99102e+02 -2.16317e+02 2.36392e-06 Step Time 169500 339.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.47888e+02 9.68612e+02 7.13253e+02 2.72122e+01 5.76403e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33028e+03 1.27762e+05 -6.07483e+03 -8.23866e+05 1.90334e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.12268e+01 -6.95221e+05 1.26775e+05 -5.68446e+05 -5.64653e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00245e+02 -1.98516e+02 2.68782e+01 3.22682e-06 Step Time 170000 340.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.87817e+02 8.80024e+02 7.55943e+02 1.82571e+01 5.89574e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30600e+03 1.26769e+05 -6.08457e+03 -8.25096e+05 1.91473e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.03976e+01 -6.97499e+05 1.26587e+05 -5.70912e+05 -5.64520e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99800e+02 -1.99152e+02 -2.23039e+02 2.84945e-06 Step Time 170500 341.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.34442e+02 8.88194e+02 7.65187e+02 2.53769e+01 5.99920e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29607e+03 1.28398e+05 -6.09879e+03 -8.24915e+05 1.94214e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.94926e+01 -6.95585e+05 1.26584e+05 -5.69001e+05 -5.64307e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99794e+02 -2.00084e+02 4.29324e+01 2.74852e-06 Step Time 171000 342.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.53471e+02 9.28658e+02 8.01710e+02 3.14001e+01 5.83616e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29023e+03 1.27745e+05 -6.09012e+03 -8.23449e+05 1.89060e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.39957e+01 -6.94821e+05 1.27125e+05 -5.67696e+05 -5.64401e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01074e+02 -1.99516e+02 7.24020e+01 2.99414e-06 Step Time 171500 343.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.96134e+02 9.76528e+02 7.55841e+02 2.63725e+01 5.75250e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31237e+03 1.27810e+05 -6.08469e+03 -8.24050e+05 1.94170e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69908e+01 -6.95273e+05 1.27624e+05 -5.67650e+05 -5.64439e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02256e+02 -1.99160e+02 -7.06754e+01 2.85969e-06 Step Time 172000 344.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75799e+02 8.86434e+02 7.86329e+02 2.48117e+01 5.68388e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22663e+03 1.28214e+05 -6.07879e+03 -8.25392e+05 1.85964e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.53291e+01 -6.96443e+05 1.26793e+05 -5.69650e+05 -5.64605e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00288e+02 -1.98774e+02 -2.46739e+01 3.41149e-06 Step Time 172500 345.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.26890e+02 8.69249e+02 7.93918e+02 2.14795e+01 5.88269e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35164e+03 1.26930e+05 -6.07412e+03 -8.22777e+05 1.93635e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.42441e+01 -6.94960e+05 1.25887e+05 -5.69073e+05 -5.64657e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98142e+02 -1.98470e+02 -1.05135e+02 2.18459e-06 Step Time 173000 346.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.36147e+02 8.81411e+02 7.77771e+02 2.58962e+01 5.81890e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34879e+03 1.29152e+05 -6.07128e+03 -8.28885e+05 1.88328e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.90369e+01 -6.98880e+05 1.25754e+05 -5.73126e+05 -5.64685e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97829e+02 -1.98284e+02 -3.97450e+01 2.16590e-06 Step Time 173500 347.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.38610e+02 9.29362e+02 7.75216e+02 2.12796e+01 6.08222e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25870e+03 1.28711e+05 -6.05622e+03 -8.26340e+05 1.90784e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.96690e+01 -6.96766e+05 1.26706e+05 -5.70060e+05 -5.64868e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00082e+02 -1.97303e+02 2.76335e+01 2.62610e-06 Step Time 174000 348.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.48192e+02 9.35183e+02 8.13138e+02 2.76789e+01 5.94988e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37051e+03 1.29238e+05 -6.04799e+03 -8.25828e+05 1.97828e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.52557e+01 -6.95484e+05 1.27575e+05 -5.67910e+05 -5.65005e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02140e+02 -1.96767e+02 2.40417e+01 2.97662e-06 Step Time 174500 349.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.93243e+02 8.80087e+02 7.57249e+02 2.17852e+01 6.03367e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38758e+03 1.27189e+05 -6.04276e+03 -8.23708e+05 1.90998e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.42457e+01 -6.95515e+05 1.27782e+05 -5.67733e+05 -5.65018e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02632e+02 -1.96428e+02 -2.05011e+02 2.51356e-06 Step Time 175000 350.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.65721e+02 9.31875e+02 7.61858e+02 2.11145e+01 5.77814e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29903e+03 1.26576e+05 -6.06637e+03 -8.21987e+05 1.86849e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.44104e+01 -6.94568e+05 1.26613e+05 -5.67955e+05 -5.64666e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99861e+02 -1.97964e+02 -1.25290e+02 2.26103e-06 Step Time 175500 351.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.47523e+02 9.10695e+02 7.63834e+02 2.29020e+01 6.15711e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.43494e+03 1.28656e+05 -6.07497e+03 -8.24697e+05 1.91771e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.29325e+01 -6.95019e+05 1.26172e+05 -5.68848e+05 -5.64558e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98816e+02 -1.98525e+02 5.58651e+01 3.45271e-06 Step Time 176000 352.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.60629e+02 9.04039e+02 7.87549e+02 3.86556e+01 5.93676e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38632e+03 1.27526e+05 -6.06353e+03 -8.22715e+05 1.83384e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.38838e+01 -6.94273e+05 1.26953e+05 -5.67320e+05 -5.64745e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00668e+02 -1.97779e+02 -7.58608e+01 2.88871e-06 Step Time 176500 353.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.74978e+02 8.86133e+02 7.90875e+02 2.52462e+01 5.66576e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.43870e+03 1.26614e+05 -6.04992e+03 -8.22658e+05 1.91234e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.14774e+01 -6.95027e+05 1.26610e+05 -5.68417e+05 -5.64858e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99854e+02 -1.96893e+02 -2.29783e+02 3.28797e-06 Step Time 177000 354.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 2.83924e+02 8.97331e+02 8.01561e+02 2.38812e+01 6.32338e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37706e+03 1.27323e+05 -6.05297e+03 -8.23425e+05 1.92347e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.93729e+01 -6.95126e+05 1.27865e+05 -5.67261e+05 -5.64819e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02827e+02 -1.97091e+02 -3.54756e+00 3.13747e-06 Step Time 177500 355.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77684e+02 8.89309e+02 7.68618e+02 2.84662e+01 5.80647e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27310e+03 1.27637e+05 -6.05978e+03 -8.22902e+05 1.94437e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.00170e+01 -6.94383e+05 1.26951e+05 -5.67432e+05 -5.64781e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00662e+02 -1.97534e+02 -1.71775e+01 2.88789e-06 Step Time 178000 356.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.53259e+02 8.18010e+02 7.70723e+02 2.90314e+01 5.67392e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32333e+03 1.26399e+05 -6.04513e+03 -8.21801e+05 1.91456e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.25582e+01 -6.94488e+05 1.26381e+05 -5.68107e+05 -5.64931e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99313e+02 -1.96581e+02 -2.11433e+02 2.60497e-06 Step Time 178500 357.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.81204e+02 8.58048e+02 7.59316e+02 3.07117e+01 6.22743e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26694e+03 1.28626e+05 -6.03808e+03 -8.24515e+05 1.91135e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.35745e+01 -6.95023e+05 1.27016e+05 -5.68007e+05 -5.65006e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00817e+02 -1.96124e+02 1.06726e+01 2.93067e-06 Step Time 179000 358.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.53526e+02 9.37475e+02 7.32405e+02 2.95046e+01 5.59435e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28245e+03 1.28463e+05 -6.06215e+03 -8.25850e+05 1.84341e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.67768e+01 -6.96624e+05 1.27215e+05 -5.69409e+05 -5.64675e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01289e+02 -1.97689e+02 -3.30540e+01 3.25280e-06 Step Time 179500 359.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.87823e+02 8.63615e+02 7.38471e+02 2.47435e+01 5.89541e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34444e+03 1.28171e+05 -6.06338e+03 -8.24201e+05 1.90687e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80209e+01 -6.95170e+05 1.26155e+05 -5.69015e+05 -5.64653e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98776e+02 -1.97769e+02 1.77766e+01 3.13001e-06 Step Time 180000 360.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.72119e+02 9.69131e+02 7.64056e+02 2.47255e+01 6.01421e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26802e+03 1.27576e+05 -6.06541e+03 -8.24112e+05 1.91863e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.92966e+01 -6.95604e+05 1.26785e+05 -5.68819e+05 -5.64616e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00270e+02 -1.97902e+02 -8.89877e+01 2.96402e-06 Step Time 180500 361.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.10617e+02 9.37078e+02 7.62001e+02 2.98831e+01 5.75946e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33634e+03 1.27455e+05 -6.07008e+03 -8.22857e+05 1.99980e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.13504e+01 -6.94349e+05 1.26784e+05 -5.67564e+05 -5.64519e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00268e+02 -1.98206e+02 -9.31926e+01 2.31158e-06 Step Time 181000 362.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.22290e+02 9.32293e+02 7.89596e+02 3.40269e+01 5.92038e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25077e+03 1.27234e+05 -6.07335e+03 -8.21816e+05 1.89098e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.32918e+01 -6.93650e+05 1.27482e+05 -5.66167e+05 -5.64463e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01921e+02 -1.98420e+02 -6.30192e+01 3.23842e-06 Step Time 181500 363.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.39279e+02 9.83246e+02 7.60049e+02 2.32939e+01 5.73889e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25895e+03 1.28622e+05 -6.08446e+03 -8.23901e+05 1.91752e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.05434e+02 -6.94402e+05 1.26486e+05 -5.67917e+05 -5.64305e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99560e+02 -1.99145e+02 1.00461e+02 2.84125e-06 Step Time 182000 364.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.31533e+02 9.13421e+02 7.38590e+02 1.60290e+01 5.94749e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38657e+03 1.26992e+05 -6.07609e+03 -8.21864e+05 1.89601e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.01219e+01 -6.93911e+05 1.26669e+05 -5.67243e+05 -5.64453e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99994e+02 -1.98598e+02 -4.87823e+01 2.24471e-06 Step Time 182500 365.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.55689e+02 9.78758e+02 7.43012e+02 1.59403e+01 5.98912e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28251e+03 1.28833e+05 -6.08227e+03 -8.24305e+05 1.86762e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.52026e+01 -6.94637e+05 1.27253e+05 -5.67384e+05 -5.64375e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01377e+02 -1.99002e+02 2.05498e+02 2.44348e-06 Step Time 183000 366.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.58505e+02 8.88983e+02 7.68551e+02 2.74564e+01 6.01779e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27471e+03 1.26490e+05 -6.08950e+03 -8.21947e+05 1.91304e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.06570e+01 -6.94622e+05 1.26683e+05 -5.67939e+05 -5.64216e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00028e+02 -1.99475e+02 -8.50331e+01 2.75441e-06 Step Time 183500 367.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.30720e+02 8.97620e+02 8.15784e+02 2.58929e+01 5.89425e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31528e+03 1.26748e+05 -6.09135e+03 -8.23688e+05 1.92338e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51989e+01 -6.96068e+05 1.27097e+05 -5.68971e+05 -5.64186e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01009e+02 -1.99596e+02 -6.78150e+01 2.45400e-06 Step Time 184000 368.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.82489e+02 8.41132e+02 7.57218e+02 2.52448e+01 5.87809e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27844e+03 1.26652e+05 -6.09311e+03 -8.23993e+05 2.00166e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.56531e+01 -6.96474e+05 1.27155e+05 -5.69319e+05 -5.64153e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01146e+02 -1.99711e+02 -1.02288e+02 3.30190e-06 Step Time 184500 369.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67164e+02 9.14936e+02 7.74966e+02 3.08491e+01 5.76792e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25757e+03 1.28343e+05 -6.08694e+03 -8.25121e+05 1.90170e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.46068e+01 -6.95976e+05 1.27284e+05 -5.68692e+05 -5.64247e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01451e+02 -1.99307e+02 3.76548e+01 2.23019e-06 Step Time 185000 370.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51423e+02 8.94148e+02 7.77252e+02 2.40240e+01 5.86649e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26473e+03 1.27894e+05 -6.09354e+03 -8.25307e+05 1.95546e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.05334e+02 -6.96547e+05 1.25963e+05 -5.70584e+05 -5.64116e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98324e+02 -1.99739e+02 -2.45459e+00 2.42141e-06 Step Time 185500 371.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85333e+02 9.67155e+02 7.94833e+02 3.30741e+01 5.83952e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26623e+03 1.28802e+05 -6.08888e+03 -8.25060e+05 1.98232e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.38521e+01 -6.95271e+05 1.27205e+05 -5.68066e+05 -5.64180e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01263e+02 -1.99434e+02 8.55026e+01 2.79352e-06 Step Time 186000 372.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.34958e+02 9.55375e+02 8.05789e+02 3.69738e+01 6.01194e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27663e+03 1.28441e+05 -6.08143e+03 -8.24449e+05 1.87055e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.16289e+01 -6.95116e+05 1.27065e+05 -5.68051e+05 -5.64279e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00934e+02 -1.98947e+02 1.12614e+02 2.80887e-06 Step Time 186500 373.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.32154e+02 9.11238e+02 7.57236e+02 2.72677e+01 5.99310e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28104e+03 1.27903e+05 -6.08271e+03 -8.24675e+05 1.92567e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.67792e+01 -6.95934e+05 1.26064e+05 -5.69870e+05 -5.64229e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98563e+02 -1.99031e+02 -4.22712e+01 1.97861e-06 Step Time 187000 374.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.20686e+02 9.31579e+02 7.36301e+02 1.99798e+01 5.58477e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23927e+03 1.28842e+05 -6.08046e+03 -8.24375e+05 1.95138e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53891e+01 -6.94690e+05 1.26038e+05 -5.68652e+05 -5.64225e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98501e+02 -1.98884e+02 2.83914e+01 2.78075e-06 Step Time 187500 375.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62235e+02 8.75888e+02 7.76801e+02 2.28600e+01 6.06993e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24640e+03 1.28372e+05 -6.08347e+03 -8.24900e+05 1.93202e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.35357e+01 -6.95725e+05 1.26592e+05 -5.69132e+05 -5.64248e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99812e+02 -1.99080e+02 8.40280e+01 2.76413e-06 Step Time 188000 376.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.95413e+02 9.34593e+02 7.85443e+02 3.47471e+01 6.06232e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32497e+03 1.28129e+05 -6.08064e+03 -8.24694e+05 1.87557e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.86456e+01 -6.95610e+05 1.26910e+05 -5.68701e+05 -5.64224e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00564e+02 -1.98895e+02 -4.80050e+00 2.81823e-06 Step Time 188500 377.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.90383e+02 9.02519e+02 7.65421e+02 2.48025e+01 6.06757e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26042e+03 1.29924e+05 -6.10048e+03 -8.27518e+05 1.93044e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.94151e+01 -6.96755e+05 1.27506e+05 -5.69248e+05 -5.63959e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01977e+02 -2.00194e+02 2.30834e+02 2.39548e-06 Step Time 189000 378.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77713e+02 9.27649e+02 7.62918e+02 2.03214e+01 5.67227e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32081e+03 1.28241e+05 -6.09502e+03 -8.24109e+05 1.89822e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.92666e+01 -6.95019e+05 1.26630e+05 -5.68389e+05 -5.64051e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99902e+02 -1.99837e+02 1.34369e+02 2.66588e-06 Step Time 189500 379.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.19045e+02 9.58190e+02 7.91492e+02 2.79564e+01 5.71395e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22304e+03 1.27980e+05 -6.08102e+03 -8.23932e+05 1.95062e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.67395e+01 -6.95015e+05 1.26648e+05 -5.68366e+05 -5.64179e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99946e+02 -1.98920e+02 -6.51713e+01 3.51369e-06 Step Time 190000 380.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.74414e+02 8.77270e+02 7.95179e+02 2.93431e+01 6.09048e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37667e+03 1.27945e+05 -6.08997e+03 -8.24772e+05 1.92702e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.29197e+01 -6.95875e+05 1.26919e+05 -5.68955e+05 -5.64090e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00588e+02 -1.99506e+02 -2.05502e+00 2.60529e-06 Step Time 190500 381.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70757e+02 8.63090e+02 7.53927e+02 2.03524e+01 5.95234e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38068e+03 1.26681e+05 -6.09040e+03 -8.23193e+05 1.91172e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.92656e+01 -6.95617e+05 1.25910e+05 -5.69707e+05 -5.64029e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98197e+02 -1.99534e+02 -2.02741e+02 2.61555e-06 Step Time 191000 382.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.92381e+02 8.49005e+02 7.85831e+02 2.44314e+01 5.74987e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32112e+03 1.28860e+05 -6.09714e+03 -8.24973e+05 1.83903e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.63718e+01 -6.95346e+05 1.26417e+05 -5.68929e+05 -5.63895e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99399e+02 -1.99975e+02 9.12744e+01 3.31959e-06 Step Time 191500 383.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.57839e+02 9.11901e+02 7.62331e+02 2.74883e+01 5.61038e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27574e+03 1.27112e+05 -6.09727e+03 -8.22889e+05 1.83226e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.17349e+01 -6.95084e+05 1.26626e+05 -5.68458e+05 -5.63965e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99893e+02 -1.99984e+02 -7.68569e+01 2.89503e-06 Step Time 192000 384.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.43817e+02 8.81213e+02 7.84337e+02 2.29996e+01 6.28084e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29965e+03 1.28751e+05 -6.10617e+03 -8.25465e+05 1.94283e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.92231e+01 -6.95758e+05 1.27168e+05 -5.68590e+05 -5.63830e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01177e+02 -2.00568e+02 1.85733e+02 2.73660e-06 Step Time 192500 385.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.16834e+02 8.56576e+02 7.56665e+02 1.56236e+01 5.58542e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29802e+03 1.29576e+05 -6.09678e+03 -8.27791e+05 1.97051e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84022e+01 -6.97370e+05 1.26146e+05 -5.71224e+05 -5.63891e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98757e+02 -1.99952e+02 4.78158e+00 2.22348e-06 Step Time 193000 386.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.74350e+02 8.83615e+02 7.64226e+02 2.50997e+01 5.90097e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29714e+03 1.28314e+05 -6.08505e+03 -8.24180e+05 1.82786e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82062e+01 -6.95120e+05 1.25425e+05 -5.69696e+05 -5.64067e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97048e+02 -1.99184e+02 2.94139e+01 3.31050e-06 Step Time 193500 387.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.39901e+02 8.89296e+02 7.97958e+02 2.49957e+01 5.58488e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19691e+03 1.29317e+05 -6.08062e+03 -8.26081e+05 1.82548e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.32946e+01 -6.96048e+05 1.26499e+05 -5.69550e+05 -5.64121e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99591e+02 -1.98894e+02 4.44969e+01 2.33636e-06 Step Time 194000 388.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.00133e+02 9.31624e+02 7.97489e+02 2.78688e+01 5.96664e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31473e+03 1.27422e+05 -6.07728e+03 -8.23413e+05 1.82495e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.15846e+01 -6.95104e+05 1.25413e+05 -5.69690e+05 -5.64157e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97021e+02 -1.98676e+02 -7.04768e+01 2.92144e-06 Step Time 194500 389.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.40984e+02 9.55362e+02 7.96296e+02 3.94392e+01 5.95182e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30829e+03 1.27571e+05 -6.09373e+03 -8.25013e+05 1.92523e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62007e+01 -6.96508e+05 1.27322e+05 -5.69186e+05 -5.63916e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01542e+02 -1.99752e+02 -3.59927e+01 2.85842e-06 Step Time 195000 390.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78536e+02 9.00456e+02 7.82167e+02 2.98206e+01 6.06266e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31061e+03 1.28934e+05 -6.09165e+03 -8.26464e+05 1.91143e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.14555e+01 -6.96610e+05 1.25696e+05 -5.70914e+05 -5.63942e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97690e+02 -1.99616e+02 1.10540e+02 2.35036e-06 Step Time 195500 391.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.66166e+02 8.77986e+02 7.60847e+02 2.25802e+01 5.93578e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26038e+03 1.29576e+05 -6.09420e+03 -8.27107e+05 1.96422e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.70400e+01 -6.96682e+05 1.26588e+05 -5.70094e+05 -5.63935e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99803e+02 -1.99783e+02 1.59663e+02 2.68715e-06 Step Time 196000 392.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.13546e+02 9.08747e+02 7.27957e+02 3.54781e+01 5.75166e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23642e+03 1.27953e+05 -6.08674e+03 -8.23420e+05 1.89638e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.24586e+01 -6.94668e+05 1.25955e+05 -5.68713e+05 -5.64014e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98303e+02 -1.99295e+02 -2.37103e+01 3.16491e-06 Step Time 196500 393.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.96783e+02 8.79046e+02 7.63951e+02 3.23955e+01 5.92237e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35221e+03 1.27374e+05 -6.07522e+03 -8.22469e+05 1.87505e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.75170e+01 -6.94200e+05 1.25396e+05 -5.68804e+05 -5.64182e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96980e+02 -1.98542e+02 -4.83564e+01 2.72550e-06 Step Time 197000 394.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.06794e+02 9.28278e+02 7.42334e+02 2.66119e+01 6.20241e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29155e+03 1.28282e+05 -6.07325e+03 -8.23954e+05 1.95265e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49841e+01 -6.94812e+05 1.26300e+05 -5.68512e+05 -5.64161e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99122e+02 -1.98413e+02 2.19695e+01 2.71506e-06 Step Time 197500 395.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.95797e+02 9.27382e+02 7.28909e+02 1.91826e+01 5.81904e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26456e+03 1.28595e+05 -6.07972e+03 -8.24926e+05 1.91386e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.48166e+01 -6.95494e+05 1.26718e+05 -5.68776e+05 -5.64113e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00111e+02 -1.98836e+02 8.43135e+01 3.10277e-06 Step Time 198000 396.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.52914e+02 8.62775e+02 7.42630e+02 1.78825e+01 5.72326e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31571e+03 1.27091e+05 -6.06689e+03 -8.23929e+05 1.83294e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.94861e+01 -6.96118e+05 1.26247e+05 -5.69871e+05 -5.64277e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98996e+02 -1.97998e+02 -1.96395e+02 3.28702e-06 Step Time 198500 397.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.94945e+02 9.19578e+02 8.15571e+02 2.39757e+01 5.90702e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35278e+03 1.27464e+05 -6.06218e+03 -8.23273e+05 1.95377e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.14422e+01 -6.94738e+05 1.26814e+05 -5.67924e+05 -5.64280e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00337e+02 -1.97691e+02 -1.36560e+02 3.29059e-06 Step Time 199000 398.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.26038e+02 9.68727e+02 7.64166e+02 2.42707e+01 5.72839e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24983e+03 1.29525e+05 -6.07237e+03 -8.25825e+05 1.89282e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.02527e+01 -6.95524e+05 1.26823e+05 -5.68701e+05 -5.64130e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00360e+02 -1.98355e+02 1.23691e+02 3.07134e-06 Step Time 199500 399.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.76467e+02 9.14675e+02 7.68084e+02 3.16238e+01 5.59619e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19696e+03 1.28120e+05 -6.07269e+03 -8.23702e+05 1.80417e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.10095e+02 -6.94893e+05 1.26276e+05 -5.68617e+05 -5.64109e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99064e+02 -1.98376e+02 5.90365e+01 2.41425e-06 Step Time 200000 400.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.90545e+02 9.43728e+02 8.13311e+02 2.14805e+01 5.97850e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21584e+03 1.28908e+05 -6.08402e+03 -8.25115e+05 1.96457e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.19816e+01 -6.95272e+05 1.26547e+05 -5.68726e+05 -5.64002e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99705e+02 -1.99116e+02 8.20853e+01 3.46524e-06 Step Time 200500 401.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.39442e+02 9.47142e+02 7.38894e+02 1.82812e+01 5.87061e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21762e+03 1.28326e+05 -6.06786e+03 -8.24524e+05 1.95435e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79106e+01 -6.95395e+05 1.26242e+05 -5.69153e+05 -5.64221e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98984e+02 -1.98061e+02 -5.11348e+00 2.91546e-06 Step Time 201000 402.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.65090e+02 9.50577e+02 8.06052e+02 2.36594e+01 5.87276e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24707e+03 1.28861e+05 -6.06393e+03 -8.24224e+05 1.98885e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.62125e+01 -6.94402e+05 1.26949e+05 -5.67453e+05 -5.64211e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00658e+02 -1.97805e+02 1.01497e+02 2.94072e-06 Step Time 201500 403.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.74354e+02 9.20897e+02 7.75324e+02 1.97989e+01 5.81701e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30456e+03 1.28100e+05 -6.07084e+03 -8.26166e+05 1.89965e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.87388e+01 -6.97182e+05 1.26721e+05 -5.70461e+05 -5.64106e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00117e+02 -1.98256e+02 -1.35975e+02 2.09539e-06 Step Time 202000 404.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.52297e+02 8.72899e+02 7.48309e+02 2.43783e+01 6.24252e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25836e+03 1.28237e+05 -6.07245e+03 -8.24818e+05 1.89713e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.08960e+02 -6.95767e+05 1.25624e+05 -5.70143e+05 -5.64037e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97520e+02 -1.98361e+02 -5.80892e+00 3.26043e-06 Step Time 202500 405.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.42219e+02 9.12434e+02 7.10005e+02 2.29615e+01 5.70292e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25725e+03 1.26614e+05 -6.08350e+03 -8.22466e+05 1.90197e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.51446e+01 -6.95124e+05 1.26329e+05 -5.68794e+05 -5.63892e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99190e+02 -1.99082e+02 -1.52302e+02 2.96804e-06 Step Time 203000 406.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.80290e+02 8.92777e+02 7.73757e+02 2.68698e+01 5.74696e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24355e+03 1.27135e+05 -6.08227e+03 -8.22980e+05 1.87792e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.81908e+01 -6.95059e+05 1.26958e+05 -5.68101e+05 -5.63907e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00679e+02 -1.99002e+02 -1.17999e+02 2.45020e-06 Step Time 203500 407.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.25606e+02 9.13760e+02 7.62992e+02 3.63842e+01 6.25978e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23695e+03 1.26636e+05 -6.09911e+03 -8.21980e+05 1.90332e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.92133e+01 -6.94569e+05 1.26908e+05 -5.67662e+05 -5.63702e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00560e+02 -2.00105e+02 -5.02602e+01 3.10699e-06 Step Time 204000 408.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.72982e+02 8.31980e+02 7.49740e+02 2.96247e+01 5.95332e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24470e+03 1.27169e+05 -6.07893e+03 -8.23391e+05 1.88869e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.02067e+01 -6.95528e+05 1.26565e+05 -5.68963e+05 -5.63984e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99748e+02 -1.98784e+02 -9.35490e+01 2.98188e-06 Step Time 204500 409.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.87229e+02 8.86981e+02 7.66882e+02 2.06995e+01 5.90360e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34277e+03 1.26858e+05 -6.07019e+03 -8.22799e+05 1.88135e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.02488e+01 -6.95065e+05 1.26549e+05 -5.68515e+05 -5.64077e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99711e+02 -1.98213e+02 -2.38695e+02 2.72662e-06 Step Time 205000 410.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.31895e+02 9.16685e+02 8.03258e+02 2.82352e+01 5.94763e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24298e+03 1.27952e+05 -6.06693e+03 -8.24718e+05 1.93024e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.03547e+01 -6.95804e+05 1.27031e+05 -5.68774e+05 -5.64076e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00852e+02 -1.98000e+02 -1.36459e+02 3.10070e-06 Step Time 205500 411.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.79108e+02 9.67196e+02 7.68999e+02 2.80915e+01 6.00839e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21599e+03 1.27400e+05 -6.07109e+03 -8.23511e+05 1.91873e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.41037e+01 -6.95219e+05 1.26884e+05 -5.68335e+05 -5.63976e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00505e+02 -1.98272e+02 -1.25459e+02 2.96551e-06 Step Time 206000 412.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83178e+02 9.05229e+02 7.61762e+02 1.78818e+01 6.10438e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25722e+03 1.28571e+05 -6.08678e+03 -8.24805e+05 1.88229e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.48212e+01 -6.95418e+05 1.26439e+05 -5.68979e+05 -5.63840e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99450e+02 -1.99297e+02 1.03392e+02 3.42134e-06 Step Time 206500 413.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.32513e+02 8.71751e+02 7.49897e+02 3.66226e+01 5.89768e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33392e+03 1.27927e+05 -6.07861e+03 -8.24677e+05 1.89923e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.50040e+01 -6.95960e+05 1.26966e+05 -5.68994e+05 -5.63922e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00698e+02 -1.98763e+02 -2.54616e+00 2.68455e-06 Step Time 207000 414.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.52366e+02 1.00418e+03 7.44087e+02 2.83617e+01 5.84409e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28532e+03 1.25900e+05 -6.07196e+03 -8.21675e+05 1.86868e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82860e+01 -6.94932e+05 1.27992e+05 -5.66939e+05 -5.63995e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.03128e+02 -1.98329e+02 -2.46952e+02 2.28936e-06 Step Time 207500 415.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.18167e+02 9.13065e+02 7.12654e+02 3.84330e+01 5.86941e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33436e+03 1.27569e+05 -6.07966e+03 -8.22989e+05 1.85875e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.95168e+01 -6.94648e+05 1.25490e+05 -5.69157e+05 -5.63884e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97203e+02 -1.98831e+02 -2.46500e+01 2.44165e-06 Step Time 208000 416.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.99810e+02 8.93637e+02 7.44850e+02 2.38834e+01 6.00115e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18452e+03 1.27504e+05 -6.06735e+03 -8.21890e+05 1.93277e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.78054e+01 -6.93596e+05 1.26586e+05 -5.67010e+05 -5.64056e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99799e+02 -1.98028e+02 -2.79634e+01 3.18489e-06 Step Time 208500 417.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.59002e+02 8.78372e+02 7.37208e+02 2.05893e+01 5.98479e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31505e+03 1.27795e+05 -6.05874e+03 -8.23349e+05 1.94631e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.99101e+01 -6.94668e+05 1.26704e+05 -5.67964e+05 -5.64195e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00078e+02 -1.97467e+02 4.27339e+01 3.14270e-06 Step Time 209000 418.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78938e+02 8.85093e+02 7.43627e+02 2.07542e+01 5.55652e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27545e+03 1.28315e+05 -6.06298e+03 -8.24108e+05 1.89863e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.41733e+01 -6.95033e+05 1.26585e+05 -5.68449e+05 -5.64114e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99795e+02 -1.97743e+02 -5.76457e+01 3.16096e-06 Step Time 209500 419.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.39277e+02 9.23521e+02 7.68629e+02 2.90614e+01 6.08997e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20239e+03 1.27750e+05 -6.05957e+03 -8.22830e+05 1.90540e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.08036e+02 -6.94254e+05 1.27670e+05 -5.66584e+05 -5.64148e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02364e+02 -1.97521e+02 -1.97162e+01 2.32897e-06 Step Time 210000 420.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.21071e+02 8.64236e+02 7.32560e+02 2.68190e+01 5.74796e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24206e+03 1.28126e+05 -6.06334e+03 -8.24368e+05 1.91291e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.84735e+01 -6.95443e+05 1.26338e+05 -5.69105e+05 -5.64091e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99211e+02 -1.97766e+02 6.66383e+01 2.43384e-06 Step Time 210500 421.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.96052e+02 9.21578e+02 7.51717e+02 3.34518e+01 5.96130e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.17257e+03 1.27525e+05 -6.07259e+03 -8.22251e+05 1.91624e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.00709e+02 -6.93910e+05 1.26858e+05 -5.67053e+05 -5.63907e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00441e+02 -1.98370e+02 -5.20522e+01 2.97974e-06 Step Time 211000 422.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.97769e+02 9.34268e+02 7.49483e+02 2.92905e+01 5.96590e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21023e+03 1.26307e+05 -6.06852e+03 -8.22009e+05 1.81754e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.76982e+01 -6.94937e+05 1.26629e+05 -5.68309e+05 -5.63992e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99899e+02 -1.98105e+02 -1.85069e+02 2.71006e-06 Step Time 211500 423.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68542e+02 8.75267e+02 7.53403e+02 2.65745e+01 5.80488e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24497e+03 1.28729e+05 -6.07147e+03 -8.24775e+05 1.88747e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.00798e+01 -6.95301e+05 1.25800e+05 -5.69501e+05 -5.63910e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97936e+02 -1.98297e+02 -2.03281e+00 2.97480e-06 Step Time 212000 424.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.08629e+02 8.94406e+02 7.57168e+02 2.39282e+01 5.93846e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18429e+03 1.26757e+05 -6.05567e+03 -8.23133e+05 1.87473e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.04155e+01 -6.95725e+05 1.25807e+05 -5.69918e+05 -5.64145e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97954e+02 -1.97267e+02 -1.86508e+02 2.60999e-06 Step Time 212500 425.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.61808e+02 9.07422e+02 8.04508e+02 3.38799e+01 5.92604e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18192e+03 1.28419e+05 -6.05295e+03 -8.24255e+05 1.93566e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.30447e+01 -6.94988e+05 1.26593e+05 -5.68396e+05 -5.64169e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99814e+02 -1.97090e+02 1.49816e+01 3.52201e-06 Step Time 213000 426.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.93450e+02 9.35030e+02 7.44859e+02 2.04671e+01 5.87156e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.15798e+03 1.27537e+05 -6.05715e+03 -8.24577e+05 1.99089e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.36524e+01 -6.96204e+05 1.25811e+05 -5.70393e+05 -5.64021e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97962e+02 -1.97363e+02 -1.74918e+02 2.27952e-06 Step Time 213500 427.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.49834e+02 9.52064e+02 7.37743e+02 2.78687e+01 5.78559e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.13917e+03 1.29265e+05 -6.06537e+03 -8.25575e+05 1.86665e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.18399e+01 -6.95672e+05 1.26466e+05 -5.69206e+05 -5.63978e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99514e+02 -1.97898e+02 8.94867e+01 4.20818e-06 Step Time 214000 428.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.95940e+02 8.80578e+02 7.67921e+02 2.55488e+01 5.80412e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.16248e+03 1.28342e+05 -6.06117e+03 -8.25060e+05 1.90107e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.84592e+01 -6.95977e+05 1.26050e+05 -5.69927e+05 -5.64016e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98529e+02 -1.97625e+02 -9.50156e+01 2.84351e-06 Step Time 214500 429.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.24969e+02 9.54264e+02 7.60013e+02 2.28150e+01 5.81973e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20847e+03 1.27041e+05 -6.05544e+03 -8.22729e+05 1.88789e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.45395e+01 -6.94939e+05 1.25934e+05 -5.69005e+05 -5.64049e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98254e+02 -1.97252e+02 -1.15133e+02 2.48896e-06 Step Time 215000 430.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.32285e+02 9.13836e+02 7.89607e+02 2.95217e+01 5.86108e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25296e+03 1.29340e+05 -6.06408e+03 -8.23808e+05 1.90174e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69706e+01 -6.93659e+05 1.27637e+05 -5.66022e+05 -5.63979e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02288e+02 -1.97814e+02 2.04643e+02 3.24589e-06 Step Time 215500 431.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71482e+02 9.63276e+02 7.53650e+02 2.34308e+01 5.84818e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28683e+03 1.27397e+05 -6.08301e+03 -8.22772e+05 1.88338e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.94430e+01 -6.94522e+05 1.27262e+05 -5.67260e+05 -5.63654e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01399e+02 -1.99050e+02 -7.75934e+01 2.26051e-06 Step Time 216000 432.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.21779e+02 9.00411e+02 7.54311e+02 2.37051e+01 5.94406e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23951e+03 1.28436e+05 -6.07341e+03 -8.24106e+05 1.89725e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.69711e+01 -6.94935e+05 1.26350e+05 -5.68586e+05 -5.63785e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99238e+02 -1.98423e+02 4.89808e+00 2.96361e-06 Step Time 216500 433.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.17684e+02 9.29265e+02 7.42868e+02 2.43745e+01 6.19041e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26447e+03 1.29605e+05 -6.05283e+03 -8.26408e+05 1.89477e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.88254e+01 -6.95995e+05 1.26238e+05 -5.69757e+05 -5.64092e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98974e+02 -1.97082e+02 1.20947e+02 2.63385e-06 Step Time 217000 434.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.54489e+02 9.05602e+02 7.53944e+02 2.46584e+01 5.92437e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27390e+03 1.28831e+05 -6.06050e+03 -8.27263e+05 1.83371e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.14283e+01 -6.97682e+05 1.26465e+05 -5.71217e+05 -5.63977e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99513e+02 -1.97581e+02 -2.98951e+01 2.40332e-06 Step Time 217500 435.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.11633e+02 9.45452e+02 7.32493e+02 2.65715e+01 5.88841e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19507e+03 1.27556e+05 -6.06270e+03 -8.23895e+05 1.88443e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.26246e+01 -6.95534e+05 1.27175e+05 -5.68359e+05 -5.63916e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01193e+02 -1.97725e+02 -9.07926e+01 2.59813e-06 Step Time 218000 436.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70217e+02 9.35991e+02 7.27650e+02 2.48621e+01 5.73379e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20908e+03 1.27879e+05 -6.07215e+03 -8.25549e+05 1.95918e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.20352e+01 -6.96869e+05 1.27498e+05 -5.69371e+05 -5.63803e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01958e+02 -1.98341e+02 -8.04160e+01 2.67606e-06 Step Time 218500 437.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70483e+02 9.15444e+02 7.64194e+02 1.49305e+01 5.92760e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39274e+03 1.27720e+05 -6.08266e+03 -8.23602e+05 1.90429e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.06960e+01 -6.94949e+05 1.26296e+05 -5.68653e+05 -5.63626e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99111e+02 -1.99028e+02 -4.03160e+01 2.47108e-06 Step Time 219000 438.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.29026e+02 8.27577e+02 7.62677e+02 2.62736e+01 5.90803e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24903e+03 1.28091e+05 -6.07526e+03 -8.23862e+05 1.91922e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.07668e+01 -6.95051e+05 1.26296e+05 -5.68755e+05 -5.63733e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99112e+02 -1.98544e+02 5.67305e+01 3.69717e-06 Step Time 219500 439.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.76426e+02 8.45023e+02 7.36157e+02 2.69226e+01 5.95318e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23475e+03 1.29054e+05 -6.07674e+03 -8.25280e+05 1.90344e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.38265e+01 -6.95521e+05 1.26841e+05 -5.68680e+05 -5.63652e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00402e+02 -1.98641e+02 4.43325e+01 3.36950e-06 Step Time 220000 440.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73994e+02 8.57513e+02 7.54333e+02 2.68698e+01 5.97659e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21032e+03 1.26903e+05 -6.07192e+03 -8.22549e+05 1.90154e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.85184e+01 -6.94907e+05 1.25684e+05 -5.69224e+05 -5.63674e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97662e+02 -1.98326e+02 -1.06915e+02 2.28312e-06 Step Time 220500 441.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85073e+02 8.64704e+02 7.16763e+02 2.14368e+01 5.72245e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24828e+03 1.28294e+05 -6.08550e+03 -8.23361e+05 1.92031e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.00825e+02 -6.94322e+05 1.26928e+05 -5.67395e+05 -5.63513e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00608e+02 -1.99213e+02 3.59955e+01 2.75196e-06 Step Time 221000 442.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.37056e+02 8.72981e+02 7.46437e+02 3.18771e+01 5.68008e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23217e+03 1.27848e+05 -6.08606e+03 -8.22760e+05 1.96675e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.30253e+01 -6.94070e+05 1.27213e+05 -5.66858e+05 -5.63544e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01283e+02 -1.99250e+02 4.31657e+01 2.82587e-06 Step Time 221500 443.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.91367e+02 8.56511e+02 7.64307e+02 2.49100e+01 5.87480e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28590e+03 1.28716e+05 -6.09216e+03 -8.25345e+05 1.90792e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71802e+01 -6.95836e+05 1.26788e+05 -5.69049e+05 -5.63394e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00276e+02 -1.99649e+02 2.43051e+01 2.63035e-06 Step Time 222000 444.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.22023e+02 9.65354e+02 7.31007e+02 2.07128e+01 5.67560e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23764e+03 1.29088e+05 -6.09128e+03 -8.24758e+05 1.95907e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.26179e+01 -6.94785e+05 1.26860e+05 -5.67925e+05 -5.63418e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00448e+02 -1.99592e+02 2.03088e+02 2.83174e-06 Step Time 222500 445.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64108e+02 8.77128e+02 7.50201e+02 3.04658e+01 5.63862e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28470e+03 1.30948e+05 -6.07886e+03 -8.28713e+05 1.88288e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.47191e+01 -6.97006e+05 1.26614e+05 -5.70392e+05 -5.63550e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99865e+02 -1.98779e+02 1.36440e+02 2.68378e-06 Step Time 223000 446.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78812e+02 9.89952e+02 7.45387e+02 2.74617e+01 6.00355e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21419e+03 1.27121e+05 -6.07662e+03 -8.22796e+05 1.97915e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.79385e+01 -6.94729e+05 1.27388e+05 -5.67341e+05 -5.63577e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01697e+02 -1.98633e+02 -8.81522e+01 2.60555e-06 Step Time 223500 447.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51821e+02 9.62460e+02 7.39683e+02 3.27358e+01 5.61051e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27467e+03 1.27173e+05 -6.08447e+03 -8.22072e+05 1.99052e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.58177e+01 -6.93985e+05 1.27055e+05 -5.66930e+05 -5.63508e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00910e+02 -1.99146e+02 -8.03957e+01 2.48901e-06 Step Time 224000 448.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.66011e+02 8.63082e+02 7.33845e+02 1.71746e+01 5.55345e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31162e+03 1.26505e+05 -6.07492e+03 -8.21395e+05 1.94864e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.99908e+01 -6.94079e+05 1.26577e+05 -5.67502e+05 -5.63562e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99777e+02 -1.98522e+02 -1.84957e+02 2.67689e-06 Step Time 224500 449.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.88152e+02 8.29999e+02 7.17037e+02 2.72132e+01 5.77980e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29751e+03 1.27126e+05 -6.06443e+03 -8.22284e+05 1.88079e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.12420e+01 -6.94442e+05 1.26120e+05 -5.68322e+05 -5.63712e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98695e+02 -1.97838e+02 -4.82173e+01 4.33641e-06 Step Time 225000 450.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.91137e+02 9.93779e+02 7.54858e+02 2.31087e+01 5.70369e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22370e+03 1.28632e+05 -6.08543e+03 -8.24375e+05 2.00759e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.74384e+01 -6.94786e+05 1.26885e+05 -5.67901e+05 -5.63428e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00506e+02 -1.99209e+02 7.62931e+01 2.71383e-06 Step Time 225500 451.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.59745e+02 9.24078e+02 7.28181e+02 3.10391e+01 5.78216e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22076e+03 1.28616e+05 -6.09023e+03 -8.24670e+05 1.86840e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.16189e+01 -6.95363e+05 1.27442e+05 -5.67921e+05 -5.63358e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01826e+02 -1.99523e+02 8.97076e+01 2.18483e-06 Step Time 226000 452.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77798e+02 9.45315e+02 7.24463e+02 1.98329e+01 5.98745e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24370e+03 1.28546e+05 -6.08314e+03 -8.23932e+05 1.86223e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.66303e+01 -6.94621e+05 1.27377e+05 -5.67244e+05 -5.63438e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01672e+02 -1.99059e+02 1.65521e+02 2.95232e-06 Step Time 226500 453.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.97580e+02 8.77491e+02 7.77747e+02 2.72398e+01 5.79547e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33490e+03 1.27646e+05 -6.08448e+03 -8.24680e+05 1.88572e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.56160e+01 -6.96142e+05 1.26935e+05 -5.69207e+05 -5.63388e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00624e+02 -1.99147e+02 2.00242e+00 3.10255e-06 Step Time 227000 454.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71830e+02 9.67048e+02 7.60233e+02 3.30221e+01 5.98413e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27468e+03 1.29849e+05 -6.10327e+03 -8.26332e+05 1.88162e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.16774e+01 -6.95609e+05 1.25942e+05 -5.69666e+05 -5.63168e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98274e+02 -2.00378e+02 2.74298e+02 2.36322e-06 Step Time 227500 455.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.34338e+02 9.00346e+02 7.95726e+02 3.00119e+01 5.73133e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28910e+03 1.26178e+05 -6.08882e+03 -8.21166e+05 1.89433e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.94082e+01 -6.94171e+05 1.25438e+05 -5.68734e+05 -5.63320e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97079e+02 -1.99430e+02 -8.84976e+01 2.78139e-06 Step Time 228000 456.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.13684e+02 9.54136e+02 7.47139e+02 2.13455e+01 5.88227e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31650e+03 1.27748e+05 -6.09963e+03 -8.25090e+05 1.92202e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.35256e+01 -6.96505e+05 1.26831e+05 -5.69674e+05 -5.63152e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00378e+02 -2.00139e+02 3.13331e+01 3.42328e-06 Step Time 228500 457.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.54277e+02 9.20707e+02 7.59012e+02 2.74545e+01 6.03877e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31314e+03 1.29139e+05 -6.09955e+03 -8.27178e+05 1.92669e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.99223e+01 -6.97163e+05 1.26512e+05 -5.70651e+05 -5.63135e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99623e+02 -2.00134e+02 9.87260e+01 3.00287e-06 Step Time 229000 458.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 2.98061e+02 8.44789e+02 7.76814e+02 3.18048e+01 6.05446e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29754e+03 1.28116e+05 -6.09491e+03 -8.25080e+05 1.97118e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.51033e+01 -6.96158e+05 1.26113e+05 -5.70046e+05 -5.63177e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98677e+02 -1.99829e+02 7.16010e+01 2.42571e-06 Step Time 229500 459.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.11565e+02 8.69741e+02 7.32209e+02 1.86405e+01 5.61671e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26596e+03 1.28612e+05 -6.08316e+03 -8.24475e+05 1.89995e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.07586e+02 -6.95078e+05 1.26530e+05 -5.68548e+05 -5.63393e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99665e+02 -1.99060e+02 5.29933e+01 2.90004e-06 Step Time 230000 460.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.99535e+02 8.94105e+02 7.60975e+02 1.86238e+01 5.85255e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30089e+03 1.27258e+05 -6.08544e+03 -8.23506e+05 1.94332e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54346e+01 -6.95366e+05 1.27012e+05 -5.68354e+05 -5.63384e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00806e+02 -1.99210e+02 -1.06335e+02 3.20993e-06 Step Time 230500 461.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.94707e+02 8.82571e+02 7.88942e+02 2.63106e+01 5.85300e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26915e+03 1.27840e+05 -6.08858e+03 -8.24451e+05 1.89888e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.08990e+01 -6.95783e+05 1.26963e+05 -5.68820e+05 -5.63273e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00690e+02 -1.99415e+02 1.96735e+01 3.91288e-06 Step Time 231000 462.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78642e+02 8.46707e+02 7.68188e+02 2.13372e+01 5.60031e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21046e+03 1.28356e+05 -6.09090e+03 -8.24496e+05 1.93746e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.35738e+01 -6.95445e+05 1.25240e+05 -5.70205e+05 -5.63226e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96610e+02 -1.99567e+02 -2.97106e+01 2.78784e-06 Step Time 231500 463.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.46409e+02 8.85535e+02 7.59011e+02 3.16482e+01 6.28120e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23643e+03 1.28100e+05 -6.10854e+03 -8.24637e+05 1.95491e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.98941e+01 -6.95744e+05 1.26655e+05 -5.69089e+05 -5.63040e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99962e+02 -2.00724e+02 6.45109e+01 3.15538e-06 Step Time 232000 464.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.69500e+02 8.64326e+02 7.48277e+02 2.46336e+01 5.71876e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29323e+03 1.30260e+05 -6.10736e+03 -8.27342e+05 1.91249e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.66161e+01 -6.96328e+05 1.25582e+05 -5.70746e+05 -5.63024e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97420e+02 -2.00646e+02 2.02927e+02 2.68278e-06 Step Time 232500 465.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.05872e+02 9.32081e+02 7.23764e+02 1.76415e+01 5.59585e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31256e+03 1.29750e+05 -6.10945e+03 -8.27639e+05 1.96552e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.12849e+01 -6.97111e+05 1.26536e+05 -5.70575e+05 -5.62972e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99681e+02 -2.00783e+02 1.90070e+02 2.61643e-06 Step Time 233000 466.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.52400e+02 9.08509e+02 7.57615e+02 2.77347e+01 5.89738e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26209e+03 1.28149e+05 -6.09987e+03 -8.25297e+05 1.86459e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.08111e+01 -6.96414e+05 1.26288e+05 -5.70126e+05 -5.63040e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99093e+02 -2.00154e+02 -1.06574e+01 3.18293e-06 Step Time 233500 467.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68210e+02 1.03262e+03 7.97242e+02 2.41194e+01 6.24124e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33413e+03 1.29002e+05 -6.10431e+03 -8.24602e+05 1.93110e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.45679e+01 -6.94518e+05 1.25792e+05 -5.68726e+05 -5.62994e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97918e+02 -2.00446e+02 2.26696e+02 2.63065e-06 Step Time 234000 468.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.26183e+02 9.36104e+02 7.66409e+02 2.80683e+01 6.10451e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21078e+03 1.29550e+05 -6.08666e+03 -8.25739e+05 1.85313e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.35919e+01 -6.95451e+05 1.27257e+05 -5.68193e+05 -5.63227e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01388e+02 -1.99289e+02 1.98132e+02 2.86009e-06 Step Time 234500 469.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.98662e+02 9.11198e+02 7.62642e+02 2.82712e+01 5.74464e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21282e+03 1.27652e+05 -6.09018e+03 -8.23450e+05 1.97804e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.10302e+01 -6.94941e+05 1.26793e+05 -5.68148e+05 -5.63179e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00289e+02 -1.99519e+02 1.54654e+01 2.88667e-06 Step Time 235000 470.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73821e+02 8.89042e+02 7.58882e+02 2.58607e+01 6.19323e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24203e+03 1.27694e+05 -6.09926e+03 -8.24343e+05 1.97433e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.36691e+01 -6.95781e+05 1.27072e+05 -5.68709e+05 -5.63057e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00949e+02 -2.00114e+02 5.12402e+01 2.79505e-06 Step Time 235500 471.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.45973e+02 9.40875e+02 7.53580e+02 3.51997e+01 5.82756e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29088e+03 1.28212e+05 -6.09832e+03 -8.23021e+05 1.83911e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.03368e+01 -6.93948e+05 1.26700e+05 -5.67248e+05 -5.63054e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00068e+02 -2.00053e+02 9.85832e+01 2.01938e-06 Step Time 236000 472.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.38863e+02 8.83682e+02 7.48995e+02 3.24535e+01 5.89876e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26158e+03 1.28746e+05 -6.08834e+03 -8.24838e+05 1.89862e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.63157e+01 -6.95249e+05 1.25904e+05 -5.69345e+05 -5.63150e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98183e+02 -1.99399e+02 4.03415e+01 2.97600e-06 Step Time 236500 473.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.49806e+02 8.54904e+02 7.52412e+02 2.25764e+01 5.78806e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30682e+03 1.28379e+05 -6.09048e+03 -8.24964e+05 1.95118e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.03559e+01 -6.95799e+05 1.26738e+05 -5.69061e+05 -5.63124e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00157e+02 -1.99539e+02 7.85916e+01 3.13440e-06 Step Time 237000 474.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73913e+02 8.68050e+02 7.46988e+02 2.48192e+01 5.92602e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28804e+03 1.28522e+05 -6.08580e+03 -8.24128e+05 1.96928e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.93979e+01 -6.94739e+05 1.26132e+05 -5.68606e+05 -5.63163e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98724e+02 -1.99233e+02 9.86288e+01 2.72808e-06 Step Time 237500 475.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.95378e+02 8.80570e+02 7.70709e+02 3.05540e+01 5.77428e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37608e+03 1.28743e+05 -6.07824e+03 -8.24660e+05 1.89912e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.61132e+01 -6.94970e+05 1.27256e+05 -5.67714e+05 -5.63293e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01384e+02 -1.98739e+02 5.07267e+01 2.67826e-06 Step Time 238000 476.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.92165e+02 8.57393e+02 7.31334e+02 2.63528e+01 5.63241e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34434e+03 1.28983e+05 -6.07258e+03 -8.26126e+05 1.86570e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.00489e+01 -6.96365e+05 1.26025e+05 -5.70340e+05 -5.63300e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98469e+02 -1.98369e+02 2.16559e+01 3.00498e-06 Step Time 238500 477.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70991e+02 9.96598e+02 7.56205e+02 2.14852e+01 5.97744e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30172e+03 1.28776e+05 -6.06597e+03 -8.24207e+05 1.86282e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.93799e+01 -6.94530e+05 1.26597e+05 -5.67932e+05 -5.63421e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99825e+02 -1.97938e+02 4.70490e+01 2.51479e-06 Step Time 239000 478.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.52742e+02 8.83768e+02 7.41912e+02 1.62967e+01 5.77276e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33398e+03 1.27594e+05 -6.06301e+03 -8.23319e+05 1.91528e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.17404e+01 -6.94896e+05 1.26706e+05 -5.68190e+05 -5.63520e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00081e+02 -1.97745e+02 -5.55623e+01 3.57588e-06 Step Time 239500 479.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83509e+02 9.54398e+02 7.79896e+02 3.16044e+01 5.67876e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21154e+03 1.29983e+05 -6.06427e+03 -8.27096e+05 1.88651e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.81264e+01 -6.96304e+05 1.27847e+05 -5.68457e+05 -5.63376e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02785e+02 -1.97827e+02 1.01209e+02 3.35387e-06 Step Time 240000 480.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63313e+02 9.59873e+02 7.74510e+02 3.08715e+01 5.98488e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28434e+03 1.26812e+05 -6.06033e+03 -8.22433e+05 1.94729e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.34646e+01 -6.94669e+05 1.27559e+05 -5.67110e+05 -5.63471e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02101e+02 -1.97571e+02 -6.11226e+01 2.57572e-06 Step Time 240500 481.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.31530e+02 9.78382e+02 7.37674e+02 2.54732e+01 5.74140e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26088e+03 1.27967e+05 -6.06300e+03 -8.23763e+05 1.88071e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.37587e+01 -6.94906e+05 1.27281e+05 -5.67625e+05 -5.63425e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01444e+02 -1.97744e+02 3.95396e+00 3.54106e-06 Step Time 241000 482.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44126e+02 9.10729e+02 7.73794e+02 3.30037e+01 5.87375e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21412e+03 1.25754e+05 -6.04960e+03 -8.20422e+05 1.93313e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76077e+01 -6.93853e+05 1.26072e+05 -5.67781e+05 -5.63554e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98580e+02 -1.96872e+02 -2.62058e+02 3.63557e-06 Step Time 241500 483.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.59375e+02 8.41690e+02 7.54925e+02 3.14610e+01 5.72713e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36498e+03 1.28231e+05 -6.04840e+03 -8.24545e+05 1.94240e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.44695e+01 -6.95410e+05 1.26699e+05 -5.68711e+05 -5.63569e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00066e+02 -1.96794e+02 -1.05239e+02 2.58329e-06 Step Time 242000 484.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.66700e+02 9.00359e+02 7.75909e+02 3.13714e+01 5.67200e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23559e+03 1.27940e+05 -6.04565e+03 -8.24433e+05 1.94800e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.15122e+01 -6.95642e+05 1.26890e+05 -5.68752e+05 -5.63614e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00517e+02 -1.96615e+02 -1.22803e+02 2.60109e-06 Step Time 242500 485.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.28406e+02 8.75855e+02 7.22013e+02 2.11265e+01 5.91224e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29967e+03 1.28426e+05 -6.06420e+03 -8.24141e+05 1.84930e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.15756e+01 -6.94910e+05 1.28082e+05 -5.66829e+05 -5.63390e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.03340e+02 -1.97822e+02 2.07465e+01 2.92133e-06 Step Time 243000 486.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83456e+02 1.04940e+03 7.51096e+02 2.65659e+01 5.89306e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31063e+03 1.26827e+05 -6.05984e+03 -8.22042e+05 1.86085e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.14331e+01 -6.94233e+05 1.27237e+05 -5.66995e+05 -5.63376e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01341e+02 -1.97539e+02 -1.50212e+02 2.39857e-06 Step Time 243500 487.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.59935e+02 9.54120e+02 8.12326e+02 3.16937e+01 5.96310e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22216e+03 1.27714e+05 -6.06509e+03 -8.23845e+05 1.86697e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.94072e+01 -6.95264e+05 1.26079e+05 -5.69184e+05 -5.63356e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98598e+02 -1.97881e+02 -1.23436e+02 3.47325e-06 Step Time 244000 488.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83352e+02 9.42162e+02 7.12175e+02 1.85737e+01 5.97698e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24443e+03 1.29182e+05 -6.07601e+03 -8.26892e+05 1.93209e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.44519e+01 -6.96891e+05 1.26793e+05 -5.70098e+05 -5.63182e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00288e+02 -1.98593e+02 1.02179e+02 2.20262e-06 Step Time 244500 489.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44262e+02 9.48344e+02 7.25753e+02 2.36105e+01 5.91724e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23334e+03 1.27883e+05 -6.06491e+03 -8.23813e+05 1.97253e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.64436e+01 -6.95059e+05 1.27047e+05 -5.68012e+05 -5.63334e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00890e+02 -1.97869e+02 7.20663e+00 2.05725e-06 Step Time 245000 490.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.23241e+02 8.61353e+02 7.50257e+02 3.30529e+01 6.34355e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20821e+03 1.29601e+05 -6.07067e+03 -8.25482e+05 1.91699e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58593e+01 -6.95158e+05 1.26570e+05 -5.68588e+05 -5.63213e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99761e+02 -1.98245e+02 2.04713e+02 2.57003e-06 Step Time 245500 491.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.94855e+02 8.75085e+02 7.43622e+02 2.46584e+01 5.77046e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23992e+03 1.28884e+05 -6.06646e+03 -8.24598e+05 1.87412e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.01335e+01 -6.94981e+05 1.26742e+05 -5.68240e+05 -5.63247e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00167e+02 -1.97970e+02 2.60647e+01 2.53968e-06 Step Time 246000 492.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.05735e+02 8.79241e+02 7.82198e+02 2.54003e+01 6.01312e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34600e+03 1.28606e+05 -6.06329e+03 -8.24634e+05 1.99810e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.05698e+02 -6.95048e+05 1.25308e+05 -5.69740e+05 -5.63277e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96770e+02 -1.97763e+02 -2.33553e+01 3.03486e-06 Step Time 246500 493.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.09993e+02 8.61300e+02 7.93974e+02 2.18132e+01 5.78110e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28570e+03 1.27595e+05 -6.06221e+03 -8.23687e+05 1.91453e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66301e+01 -6.95323e+05 1.26772e+05 -5.68551e+05 -5.63360e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00238e+02 -1.97693e+02 -1.53858e+02 2.32227e-06 Step Time 247000 494.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.80552e+02 8.94201e+02 7.81327e+02 2.11658e+01 5.95228e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33745e+03 1.28754e+05 -6.05561e+03 -8.24941e+05 1.88230e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.88084e+01 -6.95272e+05 1.26563e+05 -5.68709e+05 -5.63383e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99743e+02 -1.97263e+02 8.15993e+01 3.02172e-06 Step Time 247500 495.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.22184e+02 9.32215e+02 7.77031e+02 2.83951e+01 5.64064e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26467e+03 1.27392e+05 -6.03779e+03 -8.23130e+05 1.92962e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.26204e+01 -6.94775e+05 1.27267e+05 -5.67508e+05 -5.63630e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01410e+02 -1.96105e+02 -1.79261e+02 3.16050e-06 Step Time 248000 496.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.05906e+02 8.96598e+02 7.83361e+02 2.91697e+01 5.90129e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33618e+03 1.27828e+05 -6.03939e+03 -8.23812e+05 1.90373e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.48009e+01 -6.95093e+05 1.26136e+05 -5.68957e+05 -5.63574e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98732e+02 -1.96209e+02 -1.44665e+01 2.83035e-06 Step Time 248500 497.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.57213e+02 9.49639e+02 7.46941e+02 2.53361e+01 5.88360e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21627e+03 1.26706e+05 -6.04508e+03 -8.22655e+05 1.90250e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.27530e+01 -6.95145e+05 1.27037e+05 -5.68109e+05 -5.63503e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00865e+02 -1.96578e+02 -1.68330e+02 2.36994e-06 Step Time 249000 498.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.79959e+02 9.17050e+02 7.72889e+02 3.36507e+01 5.96820e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26904e+03 1.26651e+05 -6.06546e+03 -8.22458e+05 1.93894e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.42574e+01 -6.94889e+05 1.27162e+05 -5.67728e+05 -5.63230e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01161e+02 -1.97905e+02 -1.19861e+02 3.40521e-06 Step Time 249500 499.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77892e+02 9.07187e+02 7.91317e+02 2.25282e+01 6.10580e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35906e+03 1.25816e+05 -6.05252e+03 -8.21882e+05 1.95909e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.69857e+01 -6.95014e+05 1.27125e+05 -5.67889e+05 -5.63397e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01076e+02 -1.97062e+02 -2.27004e+02 2.46149e-06 Step Time 250000 500.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.41898e+02 9.87828e+02 7.16752e+02 2.58689e+01 6.03778e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26639e+03 1.27318e+05 -6.04306e+03 -8.22643e+05 1.93487e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.41754e+01 -6.94416e+05 1.26330e+05 -5.68086e+05 -5.63496e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99192e+02 -1.96447e+02 -1.00435e+01 2.66856e-06 Step Time 250500 501.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83985e+02 8.68745e+02 7.18898e+02 1.81089e+01 5.44994e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26104e+03 1.28965e+05 -6.06134e+03 -8.24229e+05 1.88401e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58091e+01 -6.94579e+05 1.26559e+05 -5.68020e+05 -5.63258e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99735e+02 -1.97636e+02 3.65956e+01 2.76485e-06 Step Time 251000 502.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51025e+02 9.09770e+02 7.45679e+02 2.76532e+01 6.12103e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25616e+03 1.27259e+05 -6.05789e+03 -8.23339e+05 1.99380e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.80923e+01 -6.95154e+05 1.26778e+05 -5.68375e+05 -5.63264e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00253e+02 -1.97411e+02 -1.16225e+02 2.06094e-06 Step Time 251500 503.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.76221e+02 8.96151e+02 7.88562e+02 2.28543e+01 5.84778e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38971e+03 1.29493e+05 -6.05777e+03 -8.25149e+05 1.94106e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.00366e+02 -6.94614e+05 1.27294e+05 -5.67321e+05 -5.63309e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01474e+02 -1.97404e+02 1.68646e+02 2.77510e-06 Step Time 252000 504.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.13347e+02 1.00537e+03 8.02545e+02 2.31412e+01 6.10218e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37903e+03 1.27768e+05 -6.05181e+03 -8.22651e+05 1.88453e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.27476e+01 -6.93724e+05 1.27335e+05 -5.66389e+05 -5.63323e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01571e+02 -1.97016e+02 -3.00100e-01 3.22059e-06 Step Time 252500 505.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.02987e+02 8.45640e+02 8.05970e+02 1.78763e+01 5.92351e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39916e+03 1.26920e+05 -6.05682e+03 -8.23004e+05 1.91723e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.13762e+01 -6.95098e+05 1.26651e+05 -5.68448e+05 -5.63270e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99952e+02 -1.97342e+02 -1.77679e+02 3.05203e-06 Step Time 253000 506.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.07924e+02 9.55547e+02 7.77500e+02 2.55682e+01 5.98175e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26563e+03 1.27566e+05 -6.06066e+03 -8.23499e+05 1.84996e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.38096e+01 -6.95050e+05 1.27020e+05 -5.68029e+05 -5.63183e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00827e+02 -1.97592e+02 -7.50474e+01 3.58154e-06 Step Time 253500 507.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.65732e+02 9.14665e+02 7.63393e+02 2.59156e+01 6.10651e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39154e+03 1.29452e+05 -6.06856e+03 -8.27097e+05 1.83730e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.56898e+01 -6.96749e+05 1.26976e+05 -5.69773e+05 -5.63114e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00723e+02 -1.98107e+02 4.70793e+01 3.61620e-06 Step Time 254000 508.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.49289e+02 9.54816e+02 8.10614e+02 3.04762e+01 5.68378e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33673e+03 1.28710e+05 -6.08169e+03 -8.24491e+05 1.89046e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.01759e+01 -6.94862e+05 1.27045e+05 -5.67816e+05 -5.62875e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00886e+02 -1.98964e+02 8.81222e+01 2.55542e-06 Step Time 254500 509.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.15999e+02 8.58084e+02 7.93654e+02 2.47034e+01 5.82449e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.41504e+03 1.28673e+05 -6.06083e+03 -8.25305e+05 1.88832e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.37874e+01 -6.95621e+05 1.26538e+05 -5.69083e+05 -5.63126e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99684e+02 -1.97603e+02 -1.05989e+01 2.97686e-06 Step Time 255000 510.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.11499e+02 9.16942e+02 7.64322e+02 2.34941e+01 5.53808e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31465e+03 1.28664e+05 -6.06720e+03 -8.24618e+05 1.96133e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.70322e+01 -6.94998e+05 1.26732e+05 -5.68266e+05 -5.63058e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00145e+02 -1.98018e+02 2.81856e+00 2.53755e-06 Step Time 255500 511.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.40487e+02 8.97359e+02 8.05806e+02 2.62813e+01 5.96066e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33533e+03 1.27335e+05 -6.06960e+03 -8.24164e+05 1.96539e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.23494e+01 -6.95849e+05 1.26933e+05 -5.68916e+05 -5.63037e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00621e+02 -1.98175e+02 -9.79298e+01 2.60575e-06 Step Time 256000 512.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64286e+02 8.75816e+02 7.82290e+02 2.38269e+01 5.73546e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29291e+03 1.28865e+05 -6.07669e+03 -8.24902e+05 1.96211e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.94789e+01 -6.95169e+05 1.25490e+05 -5.69678e+05 -5.62924e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97203e+02 -1.98637e+02 7.26686e+01 2.26038e-06 Step Time 256500 513.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.69809e+02 8.61642e+02 8.02982e+02 2.43423e+01 5.81017e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33485e+03 1.29383e+05 -6.09281e+03 -8.25750e+05 1.91162e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.83628e+01 -6.95496e+05 1.27211e+05 -5.68284e+05 -5.62725e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01279e+02 -1.99692e+02 1.92073e+02 3.82442e-06 Step Time 257000 514.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.96514e+02 9.93491e+02 8.02003e+02 2.13470e+01 6.05989e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26761e+03 1.27833e+05 -6.08611e+03 -8.23187e+05 1.94696e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.78242e+01 -6.94308e+05 1.27479e+05 -5.66829e+05 -5.62766e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01914e+02 -1.99254e+02 7.45234e+01 3.40221e-06 Step Time 257500 515.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.43472e+02 8.98414e+02 7.44077e+02 2.09055e+01 5.70110e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36169e+03 1.26927e+05 -6.07413e+03 -8.22821e+05 1.87892e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.55146e+01 -6.95066e+05 1.27258e+05 -5.67808e+05 -5.62932e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01389e+02 -1.98470e+02 -1.13966e+02 2.99123e-06 Step Time 258000 516.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.55838e+02 9.42582e+02 7.64747e+02 1.87619e+01 5.71161e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22187e+03 1.28664e+05 -6.07633e+03 -8.23953e+05 1.91169e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.52990e+01 -6.94514e+05 1.27124e+05 -5.67390e+05 -5.62861e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01073e+02 -1.98614e+02 1.44512e+02 2.76605e-06 Step Time 258500 517.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.81015e+02 9.62941e+02 7.60008e+02 2.79395e+01 5.83171e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29025e+03 1.25694e+05 -6.08151e+03 -8.20217e+05 2.00098e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.99838e+01 -6.93518e+05 1.26414e+05 -5.67104e+05 -5.62809e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99391e+02 -1.98952e+02 -1.33442e+02 2.48460e-06 Step Time 259000 518.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.89117e+02 9.23932e+02 7.73124e+02 2.76351e+01 5.80439e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29849e+03 1.28354e+05 -6.07706e+03 -8.24790e+05 1.88312e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.26940e+01 -6.95555e+05 1.27064e+05 -5.68491e+05 -5.62884e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00930e+02 -1.98662e+02 -3.48759e+01 2.75634e-06 Step Time 259500 519.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.11860e+02 9.09726e+02 7.27994e+02 2.13069e+01 5.90786e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22764e+03 1.29311e+05 -6.07121e+03 -8.26338e+05 1.83990e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.89886e+01 -6.96390e+05 1.25096e+05 -5.71294e+05 -5.62926e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96269e+02 -1.98279e+02 1.03969e+02 3.13300e-06 Step Time 260000 520.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.93236e+02 8.75679e+02 7.69834e+02 3.14102e+01 5.83523e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23079e+03 1.27543e+05 -6.06613e+03 -8.23261e+05 1.92998e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.90319e+01 -6.94911e+05 1.26523e+05 -5.68388e+05 -5.62967e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99648e+02 -1.97949e+02 -6.58965e+01 2.17895e-06 Step Time 260500 521.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.28678e+02 8.55042e+02 7.55217e+02 2.92359e+01 6.05215e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31749e+03 1.27338e+05 -6.06834e+03 -8.22789e+05 1.97254e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.26739e+01 -6.94563e+05 1.26777e+05 -5.67786e+05 -5.62929e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00250e+02 -1.98092e+02 -1.67460e+01 2.96024e-06 Step Time 261000 522.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62454e+02 8.59501e+02 7.86470e+02 3.71894e+01 5.82490e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29224e+03 1.28507e+05 -6.06736e+03 -8.24222e+05 1.94365e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.15273e+01 -6.94837e+05 1.26514e+05 -5.68323e+05 -5.62962e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99627e+02 -1.98029e+02 6.63120e+01 2.44993e-06 Step Time 261500 523.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.48732e+02 9.46518e+02 7.39336e+02 2.46815e+01 5.85506e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34337e+03 1.27206e+05 -6.07021e+03 -8.23315e+05 1.95380e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.02328e+01 -6.95177e+05 1.26594e+05 -5.68584e+05 -5.62922e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99816e+02 -1.98214e+02 -1.51602e+02 3.04411e-06 Step Time 262000 524.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.36029e+02 8.41681e+02 7.88743e+02 2.24470e+01 5.75050e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32579e+03 1.28139e+05 -6.08142e+03 -8.23615e+05 1.92739e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86900e+01 -6.94571e+05 1.26198e+05 -5.68373e+05 -5.62736e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98879e+02 -1.98946e+02 1.17296e+02 2.53781e-06 Step Time 262500 525.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.72721e+02 8.88328e+02 7.36648e+02 2.37383e+01 5.95604e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28152e+03 1.27423e+05 -6.08096e+03 -8.22772e+05 1.98327e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.60551e+01 -6.94462e+05 1.25933e+05 -5.68529e+05 -5.62773e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98252e+02 -1.98916e+02 3.25225e+01 2.98814e-06 Step Time 263000 526.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.07287e+02 8.94842e+02 7.20529e+02 1.83765e+01 5.96971e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23964e+03 1.26605e+05 -6.07400e+03 -8.21232e+05 1.84620e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.43776e+01 -6.93903e+05 1.26213e+05 -5.67689e+05 -5.62816e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98915e+02 -1.98462e+02 -1.31770e+01 2.57735e-06 Step Time 263500 527.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67326e+02 9.60460e+02 7.92244e+02 2.22634e+01 5.68300e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22588e+03 1.28879e+05 -6.06532e+03 -8.23842e+05 1.85870e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.96316e+01 -6.94134e+05 1.26775e+05 -5.67358e+05 -5.62954e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00246e+02 -1.97895e+02 -7.97375e-01 2.70123e-06 Step Time 264000 528.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.76089e+02 8.75012e+02 7.33994e+02 2.13047e+01 6.12906e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23194e+03 1.28218e+05 -6.06633e+03 -8.25497e+05 1.91523e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.03298e+01 -6.96508e+05 1.27153e+05 -5.69356e+05 -5.62908e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01140e+02 -1.97962e+02 -4.21027e+01 2.42835e-06 Step Time 264500 529.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.97481e+02 8.72408e+02 7.15535e+02 2.11920e+01 5.73372e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20665e+03 1.28751e+05 -6.07365e+03 -8.24624e+05 1.89231e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.45372e+01 -6.95193e+05 1.25918e+05 -5.69274e+05 -5.62838e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98217e+02 -1.98439e+02 2.85163e+01 3.02426e-06 Step Time 265000 530.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70695e+02 9.01885e+02 7.43002e+02 2.04032e+01 5.89167e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24660e+03 1.27929e+05 -6.06029e+03 -8.23517e+05 1.90589e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.85968e+01 -6.94802e+05 1.26782e+05 -5.68020e+05 -5.62961e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00263e+02 -1.97568e+02 -3.88212e+01 2.61278e-06 Step Time 265500 531.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85397e+02 9.33382e+02 7.51853e+02 3.14307e+01 5.61058e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21684e+03 1.28534e+05 -6.06637e+03 -8.24777e+05 1.99544e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.58557e+01 -6.95338e+05 1.26811e+05 -5.68526e+05 -5.62893e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00331e+02 -1.97964e+02 3.37772e+01 2.74454e-06 Step Time 266000 532.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.55277e+02 9.50603e+02 7.48610e+02 2.01464e+01 6.07331e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23203e+03 1.27747e+05 -6.06059e+03 -8.23660e+05 1.90603e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.40309e+01 -6.95079e+05 1.27275e+05 -5.67804e+05 -5.62959e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01430e+02 -1.97587e+02 -3.98045e+01 2.45575e-06 Step Time 266500 533.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.43046e+02 9.53215e+02 7.75547e+02 3.33264e+01 5.74583e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24365e+03 1.27259e+05 -6.05805e+03 -8.22783e+05 1.94468e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.37724e+01 -6.94650e+05 1.26598e+05 -5.68052e+05 -5.62918e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99827e+02 -1.97422e+02 -1.40051e+02 2.72371e-06 Step Time 267000 534.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.74583e+02 9.14518e+02 7.62435e+02 2.89072e+01 5.77042e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.14390e+03 1.29084e+05 -6.08956e+03 -8.24850e+05 1.95181e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.09888e+02 -6.94993e+05 1.26979e+05 -5.68015e+05 -5.62489e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00728e+02 -1.99479e+02 8.95462e+01 2.80902e-06 Step Time 267500 535.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.87777e+02 9.23754e+02 7.06403e+02 2.08140e+01 5.74889e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.12208e+03 1.28169e+05 -6.07577e+03 -8.23217e+05 1.86641e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.29034e+01 -6.94439e+05 1.27281e+05 -5.67158e+05 -5.62682e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01444e+02 -1.98577e+02 2.15289e+01 2.88156e-06 Step Time 268000 536.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.25568e+02 8.86532e+02 7.68807e+02 2.21286e+01 5.86136e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26266e+03 1.27257e+05 -6.07192e+03 -8.23700e+05 1.88038e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.41896e+01 -6.95728e+05 1.26632e+05 -5.69096e+05 -5.62742e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99907e+02 -1.98326e+02 -1.46589e+02 2.67026e-06 Step Time 268500 537.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.53919e+02 8.86067e+02 7.27930e+02 2.18156e+01 5.63349e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26788e+03 1.28558e+05 -6.07299e+03 -8.24729e+05 1.91396e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.68970e+01 -6.95432e+05 1.25893e+05 -5.69539e+05 -5.62710e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98158e+02 -1.98396e+02 5.14163e+01 2.46776e-06 Step Time 269000 538.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.23560e+02 1.00291e+03 7.83191e+02 2.95739e+01 6.07374e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24278e+03 1.27713e+05 -6.06133e+03 -8.22841e+05 1.95408e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65322e+01 -6.94180e+05 1.27503e+05 -5.66677e+05 -5.62855e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01970e+02 -1.97636e+02 -2.37043e+01 2.57874e-06 Step Time 269500 539.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.02892e+02 9.12135e+02 7.72274e+02 2.91719e+01 5.63146e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25556e+03 1.28490e+05 -6.06505e+03 -8.24627e+05 1.90067e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.28416e+01 -6.95284e+05 1.26340e+05 -5.68944e+05 -5.62776e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99215e+02 -1.97878e+02 6.98265e+01 2.86974e-06 Step Time 270000 540.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85151e+02 9.45963e+02 7.73010e+02 2.75119e+01 5.82855e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25422e+03 1.27246e+05 -6.06101e+03 -8.24083e+05 1.91720e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.40018e+01 -6.95947e+05 1.27172e+05 -5.68776e+05 -5.62854e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01186e+02 -1.97615e+02 -1.94561e+02 3.41839e-06 Step Time 270500 541.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83379e+02 9.37827e+02 7.50398e+02 2.63586e+01 5.74463e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21084e+03 1.27558e+05 -6.04866e+03 -8.23657e+05 1.92742e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.97605e+01 -6.95267e+05 1.26801e+05 -5.68466e+05 -5.63018e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00308e+02 -1.96811e+02 -1.94667e+02 2.45927e-06 Step Time 271000 542.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.19698e+02 8.95538e+02 7.38356e+02 2.46076e+01 5.90978e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29510e+03 1.26180e+05 -6.04535e+03 -8.22204e+05 1.86685e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.04870e+01 -6.95247e+05 1.26771e+05 -5.68476e+05 -5.62993e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00236e+02 -1.96596e+02 -2.56700e+02 2.38725e-06 Step Time 271500 543.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68176e+02 8.80925e+02 7.17785e+02 2.53284e+01 6.08973e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31236e+03 1.27584e+05 -6.05286e+03 -8.25258e+05 1.89690e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.70158e+01 -6.96829e+05 1.26898e+05 -5.69932e+05 -5.62933e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00537e+02 -1.97084e+02 -1.50126e+02 2.70932e-06 Step Time 272000 544.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.28697e+02 8.55496e+02 7.32528e+02 2.38723e+01 6.07940e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37646e+03 1.30726e+05 -6.05769e+03 -8.27500e+05 1.94309e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.93174e+01 -6.95795e+05 1.26938e+05 -5.68856e+05 -5.62829e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00632e+02 -1.97398e+02 1.65325e+02 2.13733e-06 Step Time 272500 545.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.43121e+02 8.69961e+02 7.85578e+02 2.50808e+01 6.05203e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20063e+03 1.28509e+05 -6.03784e+03 -8.26492e+05 1.90197e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.19945e+01 -6.97207e+05 1.25500e+05 -5.71707e+05 -5.63156e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97226e+02 -1.96108e+02 -8.31258e+01 2.21456e-06 Step Time 273000 546.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.36231e+02 8.86715e+02 7.28504e+02 2.24770e+01 5.84883e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35231e+03 1.29450e+05 -6.04896e+03 -8.26507e+05 1.90026e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.40347e+01 -6.96220e+05 1.25394e+05 -5.70827e+05 -5.62944e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96974e+02 -1.96830e+02 2.34720e+01 1.93074e-06 Step Time 273500 547.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68475e+02 9.29654e+02 7.49215e+02 1.47203e+01 5.75445e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22737e+03 1.28613e+05 -6.05560e+03 -8.26144e+05 1.88604e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.03158e+01 -6.96765e+05 1.26732e+05 -5.70033e+05 -5.62844e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00144e+02 -1.97263e+02 -6.86683e+01 2.48594e-06 Step Time 274000 548.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.74568e+02 8.31331e+02 7.59068e+02 2.08007e+01 5.86525e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23140e+03 1.27893e+05 -6.07146e+03 -8.24851e+05 1.87050e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.08464e+01 -6.96265e+05 1.26346e+05 -5.69919e+05 -5.62571e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99229e+02 -1.98296e+02 -1.86178e+01 2.35012e-06 Step Time 274500 549.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.26073e+02 9.18832e+02 7.70714e+02 2.48496e+01 6.29398e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30187e+03 1.28054e+05 -6.07773e+03 -8.22719e+05 2.01824e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.01735e+01 -6.93663e+05 1.27150e+05 -5.66513e+05 -5.62517e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01134e+02 -1.98706e+02 1.53700e+02 2.45668e-06 Step Time 275000 550.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.61315e+02 9.25201e+02 7.21468e+02 1.94444e+01 6.04243e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22359e+03 1.27754e+05 -6.08801e+03 -8.24746e+05 1.83002e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64356e+01 -6.96329e+05 1.26149e+05 -5.70179e+05 -5.62329e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98764e+02 -1.99378e+02 -6.11783e+01 2.90066e-06 Step Time 275500 551.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51524e+02 8.97969e+02 7.60217e+02 2.53040e+01 5.94813e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20001e+03 1.27419e+05 -6.09052e+03 -8.22741e+05 1.84565e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58549e+01 -6.94671e+05 1.26229e+05 -5.68442e+05 -5.62328e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98954e+02 -1.99542e+02 -5.10024e+01 2.74370e-06 Step Time 276000 552.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85743e+02 9.23808e+02 7.36981e+02 2.72649e+01 5.83632e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19106e+03 1.26477e+05 -6.09001e+03 -8.21675e+05 1.86900e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.11748e+01 -6.94510e+05 1.27904e+05 -5.66606e+05 -5.62320e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02919e+02 -1.99508e+02 -8.10942e+01 2.61706e-06 Step Time 276500 553.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.41940e+02 8.94275e+02 7.24421e+02 2.44533e+01 5.58041e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18912e+03 1.28889e+05 -6.09310e+03 -8.26863e+05 1.95786e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.09321e+01 -6.97286e+05 1.26507e+05 -5.70778e+05 -5.62264e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99612e+02 -1.99711e+02 3.66998e+01 2.42813e-06 Step Time 277000 554.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.14917e+02 8.43243e+02 7.57177e+02 2.59188e+01 5.83456e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26344e+03 1.28287e+05 -6.08914e+03 -8.24637e+05 1.95975e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.87113e+01 -6.95503e+05 1.25915e+05 -5.69588e+05 -5.62274e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98208e+02 -1.99452e+02 1.91178e+01 2.89031e-06 Step Time 277500 555.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.61487e+02 8.83418e+02 7.77889e+02 3.80961e+01 5.99253e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24741e+03 1.27146e+05 -6.09615e+03 -8.24502e+05 1.86868e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56529e+01 -6.96610e+05 1.26381e+05 -5.70229e+05 -5.62184e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99313e+02 -1.99910e+02 -6.87487e+01 2.99732e-06 Step Time 278000 556.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.59916e+02 8.62788e+02 7.57819e+02 3.09115e+01 5.59434e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23836e+03 1.27887e+05 -6.08669e+03 -8.24221e+05 1.89935e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.15431e+02 -6.95597e+05 1.26574e+05 -5.69023e+05 -5.62334e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99770e+02 -1.99291e+02 -6.06623e+01 2.12971e-06 Step Time 278500 557.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.11572e+02 9.74745e+02 7.51520e+02 2.49181e+01 5.82441e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34633e+03 1.28260e+05 -6.08782e+03 -8.23938e+05 1.85751e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.85660e+01 -6.94728e+05 1.26706e+05 -5.68022e+05 -5.62256e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00083e+02 -1.99365e+02 3.39928e+01 2.91314e-06 Step Time 279000 558.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.72318e+02 9.16552e+02 7.90420e+02 2.62189e+01 6.04202e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34444e+03 1.27093e+05 -6.09235e+03 -8.23462e+05 1.93971e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.51604e+01 -6.95392e+05 1.26627e+05 -5.68766e+05 -5.62216e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99894e+02 -1.99661e+02 -4.18094e+01 2.99824e-06 Step Time 279500 559.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.92356e+02 9.24682e+02 7.34843e+02 2.29115e+01 5.76867e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26006e+03 1.28313e+05 -6.09496e+03 -8.24331e+05 1.86899e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.55166e+01 -6.95246e+05 1.26979e+05 -5.68268e+05 -5.62204e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00728e+02 -1.99833e+02 6.94183e+01 3.03811e-06 Step Time 280000 560.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75015e+02 9.25437e+02 7.45341e+02 2.31340e+01 5.94580e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18500e+03 1.28362e+05 -6.06565e+03 -8.23847e+05 1.94661e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.03129e+02 -6.94652e+05 1.27111e+05 -5.67540e+05 -5.62537e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01042e+02 -1.97917e+02 9.10184e+01 2.91482e-06 Step Time 280500 561.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.72212e+02 8.87148e+02 7.67015e+02 2.05711e+01 5.99459e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20312e+03 1.27033e+05 -6.07684e+03 -8.22902e+05 1.91567e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.46408e+01 -6.95095e+05 1.27128e+05 -5.67968e+05 -5.62416e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01081e+02 -1.98647e+02 -4.26479e+01 2.49235e-06 Step Time 281000 562.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.44068e+02 9.42567e+02 7.21125e+02 2.78161e+01 5.64691e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20858e+03 1.27332e+05 -6.06991e+03 -8.21906e+05 1.96821e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.35329e+01 -6.93673e+05 1.26538e+05 -5.67135e+05 -5.62481e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99685e+02 -1.98195e+02 -3.14156e+01 2.24874e-06 Step Time 281500 563.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.97151e+02 9.70884e+02 7.33510e+02 2.66144e+01 6.00472e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.41696e+03 1.26324e+05 -6.05444e+03 -8.21488e+05 1.97164e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.24008e+01 -6.94008e+05 1.27387e+05 -5.66621e+05 -5.62702e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01696e+02 -1.97187e+02 -1.65916e+02 2.75722e-06 Step Time 282000 564.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75044e+02 8.87577e+02 7.35055e+02 2.07578e+01 5.86585e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33909e+03 1.28288e+05 -6.05751e+03 -8.23306e+05 1.92906e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.27008e+01 -6.94139e+05 1.26317e+05 -5.67822e+05 -5.62633e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99161e+02 -1.97387e+02 2.75461e+01 2.09474e-06 Step Time 282500 565.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.28932e+02 8.92188e+02 7.31674e+02 1.94022e+01 6.14406e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33391e+03 1.28151e+05 -6.07551e+03 -8.23932e+05 1.94834e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.66077e+01 -6.94892e+05 1.26700e+05 -5.68192e+05 -5.62435e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00068e+02 -1.98561e+02 1.31543e-01 3.39956e-06 Step Time 283000 566.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.79900e+02 8.80470e+02 7.07302e+02 1.71299e+01 5.71238e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28092e+03 1.29473e+05 -6.07151e+03 -8.25410e+05 1.90820e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.98322e+01 -6.95194e+05 1.26994e+05 -5.68199e+05 -5.62420e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00765e+02 -1.98300e+02 1.64928e+02 3.48205e-06 Step Time 283500 567.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.86447e+02 9.12343e+02 7.25188e+02 1.96850e+01 5.96893e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25415e+03 1.26810e+05 -6.07147e+03 -8.21400e+05 1.94052e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77429e+01 -6.93759e+05 1.26524e+05 -5.67235e+05 -5.62395e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99650e+02 -1.98297e+02 -7.72710e+01 2.95057e-06 Step Time 284000 568.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51131e+02 9.30927e+02 7.69312e+02 2.89886e+01 5.80935e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26419e+03 1.28240e+05 -6.09279e+03 -8.22971e+05 1.88000e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.90077e+01 -6.93949e+05 1.26773e+05 -5.67176e+05 -5.62115e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00241e+02 -1.99691e+02 1.17414e+02 2.26950e-06 Step Time 284500 569.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.06954e+02 8.73754e+02 7.78645e+02 3.05751e+01 6.21436e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39984e+03 1.27839e+05 -6.08558e+03 -8.25912e+05 1.92495e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.48827e+01 -6.97167e+05 1.26203e+05 -5.70965e+05 -5.62185e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98890e+02 -1.99219e+02 1.64396e+01 2.03313e-06 Step Time 285000 570.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.58098e+02 8.63779e+02 7.59128e+02 3.01582e+01 5.81431e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34027e+03 1.28782e+05 -6.09171e+03 -8.25973e+05 1.87417e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.64106e+01 -6.96389e+05 1.26814e+05 -5.69574e+05 -5.62130e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00339e+02 -1.99620e+02 1.87060e+02 3.01435e-06 Step Time 285500 571.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.93635e+02 8.12645e+02 7.98616e+02 2.67602e+01 5.87833e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34651e+03 1.27983e+05 -6.07367e+03 -8.24568e+05 1.97672e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.53721e+01 -6.95621e+05 1.27248e+05 -5.68374e+05 -5.62348e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01365e+02 -1.98440e+02 -3.10401e+01 3.46371e-06 Step Time 286000 572.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.28482e+02 9.37992e+02 8.16167e+02 2.64415e+01 5.79489e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32251e+03 1.27382e+05 -6.07041e+03 -8.23972e+05 1.95456e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.36268e+01 -6.95611e+05 1.27604e+05 -5.68008e+05 -5.62351e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02208e+02 -1.98227e+02 -6.42732e+01 2.25088e-06 Step Time 286500 573.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75600e+02 9.61371e+02 7.38133e+02 1.86182e+01 6.00769e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32822e+03 1.28398e+05 -6.07241e+03 -8.25484e+05 1.96480e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.18501e+01 -6.96109e+05 1.26369e+05 -5.69740e+05 -5.62325e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99284e+02 -1.98358e+02 4.59439e+01 2.31203e-06 Step Time 287000 574.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.66566e+02 8.78295e+02 7.70126e+02 2.06947e+01 5.73697e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26559e+03 1.28251e+05 -6.06827e+03 -8.25270e+05 1.87957e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.08376e+01 -6.96262e+05 1.25092e+05 -5.71170e+05 -5.62388e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96260e+02 -1.98088e+02 -6.33502e+01 1.91627e-06 Step Time 287500 575.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.29781e+02 9.39756e+02 7.56421e+02 2.55450e+01 6.02463e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35732e+03 1.30345e+05 -6.07188e+03 -8.27721e+05 1.96510e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.23809e+01 -6.96390e+05 1.25872e+05 -5.70518e+05 -5.62333e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98107e+02 -1.98324e+02 1.79580e+02 2.15217e-06 Step Time 288000 576.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70197e+02 9.86791e+02 7.41320e+02 2.29486e+01 5.81791e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38626e+03 1.28445e+05 -6.06980e+03 -8.24226e+05 1.94832e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.98015e+01 -6.94744e+05 1.26643e+05 -5.68101e+05 -5.62389e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99933e+02 -1.98188e+02 5.17960e-01 3.04778e-06 Step Time 288500 577.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.96619e+02 8.84589e+02 7.53927e+02 2.51402e+01 5.81326e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31564e+03 1.28406e+05 -6.05542e+03 -8.24249e+05 1.89729e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.27166e+01 -6.94971e+05 1.27308e+05 -5.67663e+05 -5.62508e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01509e+02 -1.97250e+02 6.62198e+01 2.63809e-06 Step Time 289000 578.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.80793e+02 9.74803e+02 7.53860e+02 2.65859e+01 5.67689e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26536e+03 1.28114e+05 -6.06420e+03 -8.25210e+05 1.91015e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.23477e+01 -6.96098e+05 1.27826e+05 -5.68273e+05 -5.62421e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02735e+02 -1.97822e+02 -1.63731e+02 2.30921e-06 Step Time 289500 579.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.41110e+02 8.73833e+02 8.02685e+02 2.52184e+01 5.83575e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23774e+03 1.28824e+05 -6.04621e+03 -8.24631e+05 1.87211e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.82776e+01 -6.95038e+05 1.26741e+05 -5.68297e+05 -5.62643e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00165e+02 -1.96652e+02 3.36378e+01 3.02418e-06 Step Time 290000 580.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.36278e+02 9.54228e+02 7.61223e+02 2.52224e+01 5.75302e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29130e+03 1.26282e+05 -6.05422e+03 -8.20774e+05 1.89419e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.13522e+02 -6.93495e+05 1.26611e+05 -5.66884e+05 -5.62533e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99858e+02 -1.97173e+02 -1.75575e+02 3.19601e-06 Step Time 290500 581.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.69628e+02 9.56737e+02 7.52948e+02 2.15961e+01 5.87996e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29760e+03 1.29278e+05 -6.05369e+03 -8.25370e+05 1.92128e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.71560e+01 -6.95151e+05 1.26067e+05 -5.69084e+05 -5.62518e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98568e+02 -1.97138e+02 1.00716e+02 3.41210e-06 Step Time 291000 582.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.37263e+02 8.97822e+02 7.40769e+02 3.14070e+01 6.13180e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30782e+03 1.26002e+05 -6.07561e+03 -8.20847e+05 1.85912e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.70079e+01 -6.94046e+05 1.26661e+05 -5.67386e+05 -5.62168e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99975e+02 -1.98567e+02 -1.28733e+02 3.25006e-06 Step Time 291500 583.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.21804e+02 9.17695e+02 7.73834e+02 2.64895e+01 6.09033e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.09889e+03 1.28097e+05 -6.08084e+03 -8.23432e+05 1.87781e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.75596e+01 -6.94612e+05 1.26314e+05 -5.68298e+05 -5.62130e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99154e+02 -1.98908e+02 2.34128e+01 2.12364e-06 Step Time 292000 584.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.33159e+02 8.99362e+02 7.61521e+02 2.20385e+01 6.00769e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32510e+03 1.27963e+05 -6.07368e+03 -8.24322e+05 1.88098e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.19255e+01 -6.95518e+05 1.26224e+05 -5.69294e+05 -5.62221e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98940e+02 -1.98441e+02 5.95112e+00 2.75031e-06 Step Time 292500 585.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.99039e+02 8.49628e+02 7.51045e+02 1.95091e+01 5.93457e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28524e+03 1.27945e+05 -6.06449e+03 -8.23743e+05 1.90335e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.44640e+01 -6.94997e+05 1.27480e+05 -5.67517e+05 -5.62328e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01915e+02 -1.97841e+02 -6.99211e+01 2.79783e-06 Step Time 293000 586.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.42420e+02 8.71641e+02 7.39201e+02 2.82700e+01 5.83440e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22487e+03 1.28162e+05 -6.06943e+03 -8.22719e+05 1.95075e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.99359e+01 -6.93706e+05 1.26224e+05 -5.67483e+05 -5.62263e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98940e+02 -1.98164e+02 7.31750e+00 2.45519e-06 Step Time 293500 587.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.89215e+02 9.11055e+02 7.71115e+02 2.38150e+01 5.61545e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21348e+03 1.27724e+05 -6.05202e+03 -8.21618e+05 1.93168e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.08969e+01 -6.93083e+05 1.26532e+05 -5.66551e+05 -5.62504e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99671e+02 -1.97029e+02 2.03260e+01 2.96961e-06 Step Time 294000 588.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.01989e+02 9.43343e+02 7.27282e+02 1.88413e+01 5.72172e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.17159e+03 1.27369e+05 -6.05450e+03 -8.22213e+05 1.96403e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.98927e+01 -6.94010e+05 1.27642e+05 -5.66367e+05 -5.62429e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02299e+02 -1.97191e+02 -1.68297e+02 2.42931e-06 Step Time 294500 589.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.49952e+02 8.78971e+02 7.23652e+02 1.73524e+01 5.66009e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26078e+03 1.26976e+05 -6.06774e+03 -8.22917e+05 1.94777e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70287e+01 -6.95197e+05 1.26459e+05 -5.68738e+05 -5.62290e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99497e+02 -1.98053e+02 -1.31095e+02 2.55251e-06 Step Time 295000 590.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.33130e+02 9.02362e+02 7.27210e+02 2.19316e+01 5.62619e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18884e+03 1.26626e+05 -6.06602e+03 -8.21572e+05 1.92977e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.44407e+01 -6.94271e+05 1.26521e+05 -5.67750e+05 -5.62244e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99645e+02 -1.97941e+02 -1.50733e+02 3.10419e-06 Step Time 295500 591.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.79770e+02 8.11924e+02 7.94060e+02 2.54077e+01 5.79542e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21990e+03 1.27934e+05 -6.06763e+03 -8.23099e+05 1.90396e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68558e+01 -6.94452e+05 1.27236e+05 -5.67216e+05 -5.62211e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01337e+02 -1.98046e+02 3.49627e+01 2.95955e-06 Step Time 296000 592.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.45379e+02 9.89945e+02 7.88264e+02 4.15559e+01 5.80172e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19142e+03 1.29214e+05 -6.08373e+03 -8.24292e+05 1.95739e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.48157e+01 -6.94193e+05 1.27346e+05 -5.66847e+05 -5.61946e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01599e+02 -1.99098e+02 1.56002e+02 2.96689e-06 Step Time 296500 593.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.55802e+02 9.07662e+02 8.10895e+02 2.39276e+01 5.87742e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22414e+03 1.28255e+05 -6.07843e+03 -8.24909e+05 1.96241e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79080e+01 -6.95792e+05 1.27309e+05 -5.68483e+05 -5.62052e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01510e+02 -1.98751e+02 3.68380e+01 3.01118e-06 Step Time 297000 594.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85490e+02 9.34156e+02 7.45532e+02 2.32842e+01 5.85846e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.14226e+03 1.26972e+05 -6.08062e+03 -8.23386e+05 1.92054e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.21916e+01 -6.95706e+05 1.26406e+05 -5.69300e+05 -5.62025e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99372e+02 -1.98895e+02 -1.45300e+02 2.42668e-06 Step Time 297500 595.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.49953e+02 9.28150e+02 7.49056e+02 2.80814e+01 6.14416e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18473e+03 1.28322e+05 -6.06120e+03 -8.24747e+05 1.88786e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.91585e+01 -6.95685e+05 1.26327e+05 -5.69358e+05 -5.62294e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99184e+02 -1.97627e+02 5.89563e+00 3.75852e-06 Step Time 298000 596.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.53011e+02 9.96499e+02 7.69068e+02 2.19197e+01 5.74350e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23807e+03 1.27959e+05 -6.05633e+03 -8.23827e+05 1.86303e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75563e+01 -6.95040e+05 1.27438e+05 -5.67602e+05 -5.62377e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01817e+02 -1.97310e+02 -8.57217e+00 3.22982e-06 Step Time 298500 597.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.05951e+02 8.50072e+02 8.02654e+02 2.42787e+01 5.79247e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25230e+03 1.29548e+05 -6.06188e+03 -8.25861e+05 1.87811e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.30688e+01 -6.95509e+05 1.26058e+05 -5.69451e+05 -5.62249e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98547e+02 -1.97672e+02 1.00688e+02 3.08887e-06 Step Time 299000 598.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.15816e+02 8.92106e+02 8.14729e+02 3.00598e+01 5.96699e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27516e+03 1.29284e+05 -6.07368e+03 -8.24737e+05 1.90285e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.46863e+01 -6.94514e+05 1.27504e+05 -5.67010e+05 -5.62084e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01972e+02 -1.98441e+02 1.00963e+02 2.79904e-06 Step Time 299500 599.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.72636e+02 9.50112e+02 7.61980e+02 2.35608e+01 5.62554e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22612e+03 1.26019e+05 -6.06910e+03 -8.19685e+05 1.88792e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.98636e+01 -6.92770e+05 1.26804e+05 -5.65965e+05 -5.62099e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00315e+02 -1.98142e+02 -1.60750e+02 2.85102e-06 Step Time 300000 600.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.40671e+02 9.32913e+02 7.42560e+02 2.04502e+01 5.77643e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22514e+03 1.27613e+05 -6.07782e+03 -8.23582e+05 1.89022e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.22366e+01 -6.95246e+05 1.26714e+05 -5.68531e+05 -5.61990e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00102e+02 -1.98711e+02 -1.60149e+02 2.62783e-06 Step Time 300500 601.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.55450e+02 9.60316e+02 7.47979e+02 2.94010e+01 6.12426e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21316e+03 1.27801e+05 -6.06967e+03 -8.23639e+05 1.87797e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.00931e+02 -6.95010e+05 1.26841e+05 -5.68170e+05 -5.62107e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00401e+02 -1.98179e+02 -4.12739e+01 2.38958e-06 Step Time 301000 602.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.01905e+02 9.87251e+02 7.84178e+02 2.67846e+01 6.05053e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32839e+03 1.27939e+05 -6.06394e+03 -8.23965e+05 1.90457e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.69153e+01 -6.94995e+05 1.27575e+05 -5.67420e+05 -5.62162e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02140e+02 -1.97805e+02 -7.25632e+01 2.35275e-06 Step Time 301500 603.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.93204e+02 9.23315e+02 7.28586e+02 2.28939e+01 5.78360e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.15368e+03 1.27002e+05 -6.06149e+03 -8.22429e+05 1.92994e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.81272e+01 -6.94670e+05 1.26335e+05 -5.68335e+05 -5.62169e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99203e+02 -1.97646e+02 -1.33636e+02 2.93895e-06 Step Time 302000 604.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.92616e+02 8.55357e+02 7.72608e+02 2.92145e+01 5.87679e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21489e+03 1.30113e+05 -6.09312e+03 -8.28008e+05 1.83049e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69759e+01 -6.97239e+05 1.26710e+05 -5.70529e+05 -5.61789e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00092e+02 -1.99712e+02 1.37395e+02 2.81624e-06 Step Time 302500 605.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.86928e+02 9.38075e+02 7.70149e+02 1.90565e+01 5.89258e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24898e+03 1.29163e+05 -6.07903e+03 -8.24721e+05 1.91518e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.48852e+01 -6.94684e+05 1.27576e+05 -5.67108e+05 -5.61948e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02142e+02 -1.98790e+02 1.65559e+02 2.42657e-06 Step Time 303000 606.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.91077e+02 9.23288e+02 7.27810e+02 1.88448e+01 5.86321e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33234e+03 1.28469e+05 -6.07750e+03 -8.25028e+05 1.94096e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.18107e+01 -6.95645e+05 1.27462e+05 -5.68183e+05 -5.61900e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01872e+02 -1.98691e+02 2.53729e+01 2.70013e-06 Step Time 303500 607.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.54397e+02 9.55717e+02 7.49958e+02 3.24845e+01 5.94864e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27127e+03 1.27348e+05 -6.06820e+03 -8.24152e+05 1.90202e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.79697e+01 -6.95933e+05 1.26883e+05 -5.69050e+05 -5.62074e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00502e+02 -1.98083e+02 -1.83786e+02 2.83471e-06 Step Time 304000 608.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85948e+02 9.61431e+02 7.63468e+02 2.31203e+01 5.91059e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21297e+03 1.28430e+05 -6.07953e+03 -8.25134e+05 1.85413e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.59727e+01 -6.95916e+05 1.27112e+05 -5.68804e+05 -5.61874e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01045e+02 -1.98823e+02 2.42377e+01 2.43787e-06 Step Time 304500 609.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.87489e+02 8.64048e+02 7.62778e+02 2.70763e+01 5.64918e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23250e+03 1.28294e+05 -6.07938e+03 -8.24779e+05 1.87747e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.87946e+01 -6.95780e+05 1.26604e+05 -5.69176e+05 -5.61868e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99841e+02 -1.98813e+02 -6.78621e+00 2.53853e-06 Step Time 305000 610.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.41477e+02 9.01750e+02 7.74259e+02 2.57345e+01 5.95791e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22888e+03 1.29749e+05 -6.09865e+03 -8.25119e+05 1.91611e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.15107e+01 -6.94524e+05 1.27654e+05 -5.66870e+05 -5.61639e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02327e+02 -2.00074e+02 2.45860e+02 2.55698e-06 Step Time 305500 611.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.56651e+02 8.64143e+02 7.85621e+02 2.40407e+01 5.72603e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27076e+03 1.28359e+05 -6.08116e+03 -8.24341e+05 1.91275e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.98663e+01 -6.95206e+05 1.26679e+05 -5.68527e+05 -5.61883e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00018e+02 -1.98929e+02 2.80828e+01 2.79429e-06 Step Time 306000 612.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.61222e+02 9.02881e+02 7.65056e+02 2.70552e+01 5.71937e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25925e+03 1.28652e+05 -6.06354e+03 -8.24926e+05 1.88600e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.70479e+01 -6.95507e+05 1.26702e+05 -5.68805e+05 -5.62081e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00072e+02 -1.97780e+02 2.56698e+01 2.46631e-06 Step Time 306500 613.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.84746e+02 1.02352e+03 8.09335e+02 2.55936e+01 5.81300e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25963e+03 1.28436e+05 -6.07933e+03 -8.23519e+05 1.96207e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.02127e+02 -6.94014e+05 1.27280e+05 -5.66734e+05 -5.61818e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01442e+02 -1.98810e+02 3.21304e+01 3.45735e-06 Step Time 307000 614.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.93648e+02 8.56704e+02 7.41436e+02 2.15419e+01 5.80071e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24769e+03 1.28919e+05 -6.09555e+03 -8.24717e+05 1.93143e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75117e+01 -6.95053e+05 1.26254e+05 -5.68799e+05 -5.61618e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99012e+02 -1.99871e+02 1.53473e+02 3.04232e-06 Step Time 307500 615.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83882e+02 9.35807e+02 7.68106e+02 2.27071e+01 5.82463e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18142e+03 1.28044e+05 -6.10912e+03 -8.23844e+05 1.87605e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.62717e+01 -6.95082e+05 1.26228e+05 -5.68854e+05 -5.61426e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98951e+02 -2.00761e+02 3.06720e+01 2.31545e-06 Step Time 308000 616.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.14864e+02 9.57157e+02 7.73983e+02 2.85474e+01 6.05921e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21078e+03 1.28432e+05 -6.10165e+03 -8.23745e+05 1.98448e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.36358e+01 -6.94465e+05 1.26984e+05 -5.67481e+05 -5.61516e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00741e+02 -2.00271e+02 1.09679e+02 2.26392e-06 Step Time 308500 617.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44632e+02 9.21435e+02 7.49253e+02 3.28133e+01 5.98762e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25627e+03 1.27635e+05 -6.07671e+03 -8.24572e+05 1.95591e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.13700e+01 -6.96083e+05 1.27167e+05 -5.68916e+05 -5.61856e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01174e+02 -1.98639e+02 -3.74579e+01 2.97105e-06 Step Time 309000 618.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.21180e+02 9.73015e+02 7.88134e+02 3.03276e+01 5.90639e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.17577e+03 1.29387e+05 -6.07644e+03 -8.25757e+05 1.94814e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.41602e+01 -6.95435e+05 1.27151e+05 -5.68284e+05 -5.61820e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01137e+02 -1.98621e+02 1.00898e+02 3.17578e-06 Step Time 309500 619.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51457e+02 8.18862e+02 7.87913e+02 3.56693e+01 6.00883e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29340e+03 1.28329e+05 -6.07227e+03 -8.25954e+05 1.90052e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.22173e+01 -6.96847e+05 1.27013e+05 -5.69834e+05 -5.61908e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00809e+02 -1.98349e+02 -8.14283e+00 3.41792e-06 Step Time 310000 620.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64667e+02 9.55261e+02 7.69255e+02 3.73066e+01 5.80333e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32097e+03 1.28001e+05 -6.09088e+03 -8.23609e+05 1.92196e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53559e+01 -6.94684e+05 1.25891e+05 -5.68793e+05 -5.61586e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98152e+02 -1.99565e+02 1.04300e+02 2.74546e-06 Step Time 310500 621.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.92653e+02 9.47031e+02 7.76284e+02 2.46386e+01 6.24776e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29212e+03 1.28167e+05 -6.07333e+03 -8.24243e+05 1.91900e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.02030e+02 -6.95070e+05 1.26663e+05 -5.68408e+05 -5.61813e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99979e+02 -1.98418e+02 1.34419e+02 3.27187e-06 Step Time 311000 622.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.28416e+02 8.57336e+02 7.31722e+02 3.17949e+01 5.88227e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28201e+03 1.30027e+05 -6.09212e+03 -8.27358e+05 1.94307e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.90851e+01 -6.96582e+05 1.25352e+05 -5.71230e+05 -5.61570e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96875e+02 -1.99647e+02 1.11691e+02 4.07953e-06 Step Time 311500 623.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44725e+02 8.73771e+02 7.55052e+02 2.55089e+01 5.95972e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27634e+03 1.28041e+05 -6.07817e+03 -8.25134e+05 1.94883e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.90537e+01 -6.96261e+05 1.26356e+05 -5.69905e+05 -5.61797e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99254e+02 -1.98734e+02 -2.12965e+01 3.07906e-06 Step Time 312000 624.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.84313e+02 9.35479e+02 7.97867e+02 3.73065e+01 6.00183e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21182e+03 1.28050e+05 -6.06026e+03 -8.24346e+05 1.97150e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.08047e+01 -6.95367e+05 1.26625e+05 -5.68743e+05 -5.61963e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99889e+02 -1.97566e+02 -5.32117e+01 2.93539e-06 Step Time 312500 625.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.84783e+02 8.63531e+02 7.25731e+02 2.38167e+01 5.56809e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23763e+03 1.28142e+05 -6.06820e+03 -8.24214e+05 1.93036e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.85176e+01 -6.95330e+05 1.27415e+05 -5.67914e+05 -5.61843e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01762e+02 -1.98084e+02 -5.88364e+01 3.95464e-06 Step Time 313000 626.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.14717e+02 9.08031e+02 7.55363e+02 2.81446e+01 5.98907e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22093e+03 1.27700e+05 -6.07142e+03 -8.24567e+05 1.90366e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.96613e+01 -6.96128e+05 1.26416e+05 -5.69712e+05 -5.61828e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99396e+02 -1.98294e+02 -6.00305e+01 3.44997e-06 Step Time 313500 627.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.19129e+02 8.89966e+02 7.53122e+02 2.27625e+01 5.69134e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22637e+03 1.27890e+05 -6.08797e+03 -8.22451e+05 1.94475e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.52278e+01 -6.93749e+05 1.25942e+05 -5.67807e+05 -5.61600e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98273e+02 -1.99375e+02 9.67012e+01 2.40010e-06 Step Time 314000 628.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.39308e+02 8.55337e+02 7.58644e+02 2.22112e+01 5.73970e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26829e+03 1.28626e+05 -6.08901e+03 -8.25050e+05 1.94364e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59414e+01 -6.95686e+05 1.25902e+05 -5.69784e+05 -5.61542e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98177e+02 -1.99443e+02 5.22934e+01 3.36180e-06 Step Time 314500 629.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.12245e+02 9.35822e+02 8.10457e+02 3.25988e+01 5.82168e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26613e+03 1.28920e+05 -6.07093e+03 -8.26019e+05 1.92500e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.33200e+01 -6.96132e+05 1.26682e+05 -5.69451e+05 -5.61780e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00024e+02 -1.98261e+02 1.32133e+01 2.59203e-06 Step Time 315000 630.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.12433e+02 9.34686e+02 7.60790e+02 2.63962e+01 5.78942e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20124e+03 1.27838e+05 -6.06512e+03 -8.23386e+05 1.89164e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.34705e+01 -6.94743e+05 1.26676e+05 -5.68067e+05 -5.61867e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00012e+02 -1.97883e+02 -3.72944e+01 2.57667e-06 Step Time 315500 631.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.99662e+02 8.89773e+02 7.50316e+02 2.05742e+01 5.81754e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24266e+03 1.28376e+05 -6.07892e+03 -8.25007e+05 1.95692e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.97055e+01 -6.95769e+05 1.26539e+05 -5.69230e+05 -5.61663e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99686e+02 -1.98783e+02 3.27116e+01 2.39794e-06 Step Time 316000 632.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.15683e+02 8.90373e+02 7.90620e+02 2.53892e+01 6.00032e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28314e+03 1.28002e+05 -6.08529e+03 -8.23702e+05 1.87014e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.80993e+01 -6.94832e+05 1.27674e+05 -5.67158e+05 -5.61594e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02375e+02 -1.99200e+02 8.50630e+01 3.19583e-06 Step Time 316500 633.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.82818e+02 8.87012e+02 8.00771e+02 3.46476e+01 5.93128e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30086e+03 1.27778e+05 -6.08083e+03 -8.23201e+05 1.94741e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.04223e+02 -6.94453e+05 1.26469e+05 -5.67984e+05 -5.61575e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99520e+02 -1.98908e+02 4.73573e+01 2.32997e-06 Step Time 317000 634.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77834e+02 9.19758e+02 7.66248e+02 3.10749e+01 5.89110e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24729e+03 1.27781e+05 -6.08402e+03 -8.24173e+05 1.90451e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.72925e+01 -6.95563e+05 1.25822e+05 -5.69741e+05 -5.61562e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97987e+02 -1.99116e+02 -5.54809e+01 3.31919e-06 Step Time 317500 635.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.04642e+02 8.84225e+02 7.95333e+02 3.54502e+01 5.60186e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29080e+03 1.28933e+05 -6.08630e+03 -8.25032e+05 1.95196e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.80022e+01 -6.95184e+05 1.25594e+05 -5.69590e+05 -5.61511e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97449e+02 -1.99266e+02 2.63595e+01 2.36550e-06 Step Time 318000 636.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.96297e+02 9.45813e+02 8.16433e+02 2.54375e+01 5.83740e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26165e+03 1.27938e+05 -6.08250e+03 -8.24927e+05 1.87150e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50244e+01 -6.96106e+05 1.27164e+05 -5.68941e+05 -5.61582e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01167e+02 -1.99017e+02 -6.38494e+01 2.71774e-06 Step Time 318500 637.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.95232e+02 9.83427e+02 7.96390e+02 3.22413e+01 5.95131e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.14240e+03 1.28838e+05 -6.08629e+03 -8.23927e+05 1.92798e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.29828e+01 -6.94220e+05 1.26516e+05 -5.67704e+05 -5.61463e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99631e+02 -1.99265e+02 1.32605e+02 3.26161e-06 Step Time 319000 638.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64853e+02 9.21878e+02 7.94550e+02 1.92258e+01 5.83336e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.15818e+03 1.30168e+05 -6.09048e+03 -8.26727e+05 1.94576e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.25053e+01 -6.95789e+05 1.27269e+05 -5.68520e+05 -5.61429e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01415e+02 -1.99539e+02 2.34085e+02 3.36701e-06 Step Time 319500 639.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.02412e+02 9.00771e+02 8.06381e+02 2.40452e+01 5.93834e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20025e+03 1.28711e+05 -6.08658e+03 -8.25356e+05 1.87724e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.18456e+01 -6.95955e+05 1.26688e+05 -5.69267e+05 -5.61460e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00039e+02 -1.99284e+02 6.36453e+01 2.49877e-06 Step Time 320000 640.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.20729e+02 9.14916e+02 7.69729e+02 2.55071e+01 6.13560e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36458e+03 1.28674e+05 -6.07037e+03 -8.26198e+05 1.87719e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.83689e+01 -6.96629e+05 1.26422e+05 -5.70208e+05 -5.61687e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99409e+02 -1.98225e+02 1.01918e+01 2.29587e-06 Step Time 320500 641.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.46930e+02 9.71060e+02 7.67408e+02 2.73923e+01 5.83700e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28581e+03 1.28623e+05 -6.06323e+03 -8.23038e+05 1.92133e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.60176e+01 -6.93489e+05 1.26220e+05 -5.67269e+05 -5.61790e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98931e+02 -1.97760e+02 1.40396e+02 2.52883e-06 Step Time 321000 642.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83234e+02 9.19767e+02 7.46840e+02 2.13112e+01 5.73240e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26942e+03 1.27086e+05 -6.06246e+03 -8.22025e+05 1.87703e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.92270e+01 -6.94121e+05 1.26878e+05 -5.67243e+05 -5.61791e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00490e+02 -1.97709e+02 -3.55532e+01 3.04015e-06 Step Time 321500 643.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.98836e+02 8.74340e+02 7.94414e+02 3.36597e+01 5.96674e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.15002e+03 1.28986e+05 -6.06825e+03 -8.24391e+05 1.93569e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.46593e+01 -6.94615e+05 1.26958e+05 -5.67657e+05 -5.61708e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00680e+02 -1.98087e+02 8.44871e+01 3.28326e-06 Step Time 322000 644.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.45223e+02 9.44366e+02 7.22302e+02 2.29884e+01 5.91188e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27261e+03 1.27742e+05 -6.07307e+03 -8.23998e+05 1.97181e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.16535e+01 -6.95376e+05 1.26540e+05 -5.68836e+05 -5.61528e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99689e+02 -1.98401e+02 9.80208e+00 3.10102e-06 Step Time 322500 645.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64840e+02 8.62659e+02 7.48053e+02 2.37347e+01 5.69244e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20548e+03 1.29118e+05 -6.07314e+03 -8.26362e+05 2.00685e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.44026e+01 -6.96472e+05 1.25678e+05 -5.70794e+05 -5.61593e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97648e+02 -1.98405e+02 2.19268e+01 2.35499e-06 Step Time 323000 646.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.94615e+02 8.44480e+02 7.46501e+02 2.64130e+01 5.43989e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20671e+03 1.28721e+05 -6.06588e+03 -8.24491e+05 1.88558e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.24671e+01 -6.95116e+05 1.25521e+05 -5.69595e+05 -5.61720e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97275e+02 -1.97932e+02 -2.50425e+01 2.72956e-06 Step Time 323500 647.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.12963e+02 8.83972e+02 7.42316e+02 2.63506e+01 6.10889e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21691e+03 1.27006e+05 -6.06916e+03 -8.23637e+05 1.90509e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.07361e+01 -6.95921e+05 1.26250e+05 -5.69671e+05 -5.61672e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99002e+02 -1.98146e+02 -1.06698e+02 2.60420e-06 Step Time 324000 648.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.36403e+02 8.50944e+02 7.45256e+02 1.94860e+01 6.06946e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24070e+03 1.27658e+05 -6.07957e+03 -8.25007e+05 1.95363e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.74644e+01 -6.96578e+05 1.26046e+05 -5.70532e+05 -5.61516e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98519e+02 -1.98826e+02 -1.37134e+02 2.48326e-06 Step Time 324500 649.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.69214e+02 8.83090e+02 7.88655e+02 1.99928e+01 5.80697e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27944e+03 1.28573e+05 -6.08479e+03 -8.24499e+05 1.85486e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.76170e+01 -6.95157e+05 1.26421e+05 -5.68736e+05 -5.61388e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99407e+02 -1.99167e+02 4.98713e+01 2.79151e-06 Step Time 325000 650.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71856e+02 9.25455e+02 7.75199e+02 2.12447e+01 5.74900e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21668e+03 1.28397e+05 -6.08659e+03 -8.25423e+05 1.92518e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.56940e+01 -6.96226e+05 1.27093e+05 -5.69133e+05 -5.61401e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00998e+02 -1.99285e+02 1.08242e+01 3.10955e-06 Step Time 325500 651.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.52847e+02 9.62859e+02 7.63163e+02 2.19928e+01 5.71400e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.17109e+03 1.31389e+05 -6.09021e+03 -8.29080e+05 1.93396e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.63555e+01 -6.96917e+05 1.27229e+05 -5.69689e+05 -5.61333e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01320e+02 -1.99521e+02 3.00979e+02 3.13179e-06 Step Time 326000 652.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64437e+02 9.26254e+02 7.88487e+02 2.32887e+01 5.86604e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27781e+03 1.29496e+05 -6.09090e+03 -8.24888e+05 1.90679e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.05178e+02 -6.94504e+05 1.26260e+05 -5.68244e+05 -5.61261e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99025e+02 -1.99567e+02 1.70001e+02 3.08354e-06 Step Time 326500 653.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.55556e+02 8.90791e+02 7.44631e+02 2.01449e+01 5.96299e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18510e+03 1.27656e+05 -6.08033e+03 -8.25132e+05 1.92505e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.15194e+02 -6.96724e+05 1.26580e+05 -5.70144e+05 -5.61457e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99783e+02 -1.98875e+02 -9.46591e+01 2.45341e-06 Step Time 327000 654.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.76552e+02 9.33591e+02 7.50368e+02 3.14142e+01 5.76400e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21599e+03 1.27862e+05 -6.07277e+03 -8.23331e+05 1.95202e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.97969e+01 -6.94636e+05 1.25640e+05 -5.68997e+05 -5.61540e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97557e+02 -1.98381e+02 -6.04760e+01 2.74866e-06 Step Time 327500 655.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.28892e+02 9.36565e+02 7.29656e+02 2.84255e+01 6.03252e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24687e+03 1.27565e+05 -6.07110e+03 -8.24154e+05 1.94690e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.05251e+01 -6.95770e+05 1.26415e+05 -5.69355e+05 -5.61503e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99392e+02 -1.98272e+02 -4.81408e+01 3.59647e-06 Step Time 328000 656.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.06680e+02 8.99646e+02 7.72064e+02 2.68873e+01 6.08344e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38841e+03 1.27071e+05 -6.06355e+03 -8.22140e+05 1.87644e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.82555e+01 -6.94066e+05 1.26920e+05 -5.67146e+05 -5.61623e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00589e+02 -1.97780e+02 -1.12585e+02 2.53994e-06 Step Time 328500 657.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.06169e+02 8.96085e+02 7.25598e+02 2.45802e+01 5.57736e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27286e+03 1.29588e+05 -6.05943e+03 -8.26362e+05 1.96662e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.81479e+01 -6.95895e+05 1.26928e+05 -5.68967e+05 -5.61661e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00609e+02 -1.97512e+02 3.79126e+01 2.64462e-06 Step Time 329000 658.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.17338e+02 8.53810e+02 7.35108e+02 2.38714e+01 5.78677e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22976e+03 1.28857e+05 -6.07362e+03 -8.25272e+05 1.91128e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.16947e+01 -6.95777e+05 1.26620e+05 -5.69158e+05 -5.61460e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99878e+02 -1.98437e+02 5.13713e+01 2.52321e-06 Step Time 329500 659.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44669e+02 8.59943e+02 7.52273e+02 1.67429e+01 6.05817e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30854e+03 1.29786e+05 -6.06774e+03 -8.26943e+05 1.91698e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.14698e+01 -6.96328e+05 1.26776e+05 -5.69552e+05 -5.61580e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00248e+02 -1.98054e+02 9.02386e+01 2.22304e-06 Step Time 330000 660.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.94734e+02 9.60769e+02 7.55778e+02 2.32981e+01 5.81848e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32054e+03 1.28795e+05 -6.07012e+03 -8.24420e+05 1.87507e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.02816e+01 -6.94723e+05 1.27802e+05 -5.66921e+05 -5.61492e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02677e+02 -1.98208e+02 5.59672e+01 2.61549e-06 Step Time 330500 661.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.74858e+02 9.40174e+02 7.64265e+02 3.42622e+01 5.65840e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34394e+03 1.30570e+05 -6.08330e+03 -8.27194e+05 1.99795e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79964e+01 -6.95618e+05 1.26686e+05 -5.68932e+05 -5.61299e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00036e+02 -1.99070e+02 2.19548e+02 2.96322e-06 Step Time 331000 662.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.72745e+02 9.67189e+02 7.50093e+02 2.12485e+01 5.86324e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29207e+03 1.27656e+05 -6.07699e+03 -8.22984e+05 1.94141e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.18661e+01 -6.94402e+05 1.26962e+05 -5.67440e+05 -5.61389e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00690e+02 -1.98657e+02 -4.06875e+01 3.61499e-06 Step Time 331500 663.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.56943e+02 9.24953e+02 7.71767e+02 2.35987e+01 5.57168e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19119e+03 1.28288e+05 -6.10946e+03 -8.25432e+05 1.94663e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.68555e+01 -6.96304e+05 1.27892e+05 -5.68412e+05 -5.60970e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02890e+02 -2.00784e+02 4.24374e+01 2.71840e-06 Step Time 332000 664.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.03272e+02 8.56993e+02 8.04111e+02 2.84651e+01 5.72193e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30311e+03 1.28882e+05 -6.09179e+03 -8.25833e+05 1.83018e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.36507e+01 -6.96181e+05 1.26297e+05 -5.69884e+05 -5.61128e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99114e+02 -1.99625e+02 7.23786e+01 2.59289e-06 Step Time 332500 665.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.31428e+02 9.15149e+02 7.79151e+02 2.74755e+01 5.95255e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26597e+03 1.27703e+05 -6.09553e+03 -8.25089e+05 1.91265e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.65375e+01 -6.96568e+05 1.26331e+05 -5.70236e+05 -5.61095e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99195e+02 -1.99870e+02 -3.89640e+01 2.85644e-06 Step Time 333000 666.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62790e+02 8.70963e+02 7.94934e+02 1.95242e+01 5.89763e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.13417e+03 1.28897e+05 -6.09284e+03 -8.26574e+05 1.90109e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.18811e+01 -6.97015e+05 1.27254e+05 -5.69761e+05 -5.61120e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01381e+02 -1.99694e+02 5.58058e+01 3.37287e-06 Step Time 333500 667.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.96864e+02 9.46729e+02 7.63712e+02 3.12075e+01 5.83499e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23839e+03 1.26260e+05 -6.08092e+03 -8.22157e+05 1.91954e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.12872e+01 -6.95017e+05 1.26993e+05 -5.68024e+05 -5.61245e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00762e+02 -1.98914e+02 -1.52344e+02 3.52208e-06 Step Time 334000 668.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63989e+02 8.99520e+02 7.75758e+02 2.14253e+01 6.08810e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18568e+03 1.30006e+05 -6.08158e+03 -8.26663e+05 1.88444e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.91271e+01 -6.95929e+05 1.24992e+05 -5.70938e+05 -5.61219e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96022e+02 -1.98957e+02 1.80274e+02 2.40809e-06 Step Time 334500 669.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.79994e+02 9.11662e+02 7.52715e+02 3.41865e+01 5.70753e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.17487e+03 1.26375e+05 -6.09586e+03 -8.22316e+05 1.90854e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.66089e+01 -6.95217e+05 1.27002e+05 -5.68215e+05 -5.61059e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00783e+02 -1.99892e+02 -1.39630e+02 2.54536e-06 Step Time 335000 670.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67389e+02 9.42006e+02 7.69721e+02 2.50572e+01 5.59403e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22329e+03 1.29905e+05 -6.10602e+03 -8.27593e+05 1.88140e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.17048e+01 -6.96955e+05 1.26288e+05 -5.70667e+05 -5.60899e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99092e+02 -2.00558e+02 1.72883e+02 2.65033e-06 Step Time 335500 671.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.43063e+02 9.74093e+02 7.51246e+02 2.50850e+01 5.85578e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24217e+03 1.28905e+05 -6.10231e+03 -8.25930e+05 1.88558e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.33292e+01 -6.96227e+05 1.26740e+05 -5.69488e+05 -5.60942e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00162e+02 -2.00315e+02 6.85156e+01 3.03092e-06 Step Time 336000 672.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.86129e+02 9.54964e+02 7.62923e+02 2.30557e+01 5.77242e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32445e+03 1.28852e+05 -6.10096e+03 -8.25671e+05 1.88885e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55012e+01 -6.95937e+05 1.25931e+05 -5.70006e+05 -5.60966e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98247e+02 -2.00226e+02 1.16161e+02 2.65701e-06 Step Time 336500 673.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.74162e+02 9.15066e+02 7.75879e+02 2.34239e+01 5.61377e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24242e+03 1.30896e+05 -6.08712e+03 -8.29020e+05 1.88172e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.49287e+01 -6.97363e+05 1.27377e+05 -5.69985e+05 -5.61129e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01672e+02 -1.99320e+02 1.93785e+02 2.59821e-06 Step Time 337000 674.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70342e+02 8.76855e+02 7.21842e+02 1.70693e+01 5.83855e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34050e+03 1.28384e+05 -6.08653e+03 -8.24761e+05 1.92260e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.42091e+01 -6.95547e+05 1.27074e+05 -5.68472e+05 -5.61086e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00955e+02 -1.99281e+02 4.08215e+01 2.64344e-06 Step Time 337500 675.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.03104e+02 9.11757e+02 7.41390e+02 3.03023e+01 5.95533e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26023e+03 1.29218e+05 -6.08548e+03 -8.26377e+05 1.95118e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.05017e+01 -6.96270e+05 1.27174e+05 -5.69096e+05 -5.61128e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01191e+02 -1.99212e+02 1.20491e+02 3.30653e-06 Step Time 338000 676.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.38885e+02 9.30654e+02 7.97683e+02 3.83276e+01 5.95320e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30691e+03 1.28214e+05 -6.09178e+03 -8.24522e+05 1.98703e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.76408e+01 -6.95327e+05 1.26859e+05 -5.68468e+05 -5.61058e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00444e+02 -1.99624e+02 -1.21940e+00 2.27164e-06 Step Time 338500 677.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.91374e+02 8.84449e+02 7.58097e+02 2.48531e+01 5.52981e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27052e+03 1.28627e+05 -6.10408e+03 -8.24835e+05 1.97506e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.24682e+01 -6.95382e+05 1.26887e+05 -5.68495e+05 -5.60861e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00512e+02 -2.00431e+02 2.46240e+01 2.94292e-06 Step Time 339000 678.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71073e+02 8.99706e+02 7.54655e+02 2.35732e+01 5.77289e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28277e+03 1.28489e+05 -6.08738e+03 -8.24007e+05 1.90285e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.44700e+01 -6.94709e+05 1.25784e+05 -5.68925e+05 -5.61066e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97899e+02 -1.99336e+02 2.31177e+01 2.83084e-06 Step Time 339500 679.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.66390e+02 9.07392e+02 7.29342e+02 2.12440e+01 5.75398e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24430e+03 1.28445e+05 -6.07088e+03 -8.24341e+05 1.90855e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.13378e+01 -6.95153e+05 1.24506e+05 -5.70647e+05 -5.61260e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.94873e+02 -1.98258e+02 -7.61291e+00 2.42079e-06 Step Time 340000 680.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.34039e+02 8.66701e+02 7.22231e+02 2.92512e+01 6.10260e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28043e+03 1.27740e+05 -6.06764e+03 -8.24003e+05 1.88247e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47922e+01 -6.95540e+05 1.26928e+05 -5.68612e+05 -5.61336e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00609e+02 -1.98047e+02 4.16769e+01 2.70442e-06 Step Time 340500 681.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83259e+02 9.11434e+02 7.50628e+02 2.79080e+01 5.65439e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24070e+03 1.27353e+05 -6.06454e+03 -8.23563e+05 2.01502e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.77020e+01 -6.95333e+05 1.26568e+05 -5.68764e+05 -5.61337e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99756e+02 -1.97845e+02 -1.46812e+02 2.29547e-06 Step Time 341000 682.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.61966e+02 9.06388e+02 7.46370e+02 2.36715e+01 5.95835e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19873e+03 1.28121e+05 -6.06627e+03 -8.25202e+05 1.92860e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.89589e+01 -6.96306e+05 1.26605e+05 -5.69701e+05 -5.61295e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99842e+02 -1.97957e+02 -7.98096e+01 2.04291e-06 Step Time 341500 683.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.09760e+02 8.43973e+02 7.71805e+02 2.91099e+01 5.73706e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18323e+03 1.28957e+05 -6.08226e+03 -8.25990e+05 1.85793e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.67308e+01 -6.96368e+05 1.27226e+05 -5.69142e+05 -5.61145e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01313e+02 -1.99002e+02 2.73846e+00 2.68108e-06 Step Time 342000 684.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.58265e+02 9.04436e+02 7.78122e+02 2.61002e+01 5.78725e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20092e+03 1.27500e+05 -6.07236e+03 -8.22868e+05 1.86220e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.78670e+01 -6.94574e+05 1.26773e+05 -5.67800e+05 -5.61216e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00241e+02 -1.98355e+02 -2.38589e+01 2.81190e-06 Step Time 342500 685.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.39551e+02 8.35557e+02 7.33174e+02 1.72911e+01 6.16124e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27105e+03 1.28656e+05 -6.06744e+03 -8.23350e+05 1.91129e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.77414e+01 -6.93980e+05 1.25791e+05 -5.68189e+05 -5.61298e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97915e+02 -1.98033e+02 1.31218e+02 2.61936e-06 Step Time 343000 686.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71776e+02 9.31459e+02 7.59922e+02 1.68277e+01 6.31128e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27249e+03 1.27521e+05 -6.08212e+03 -8.23508e+05 1.94390e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.87860e+01 -6.95052e+05 1.27498e+05 -5.67554e+05 -5.61053e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01958e+02 -1.98993e+02 -4.02221e+01 2.40564e-06 Step Time 343500 687.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.03330e+02 9.56814e+02 7.77853e+02 3.28486e+01 5.90780e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31146e+03 1.29016e+05 -6.08254e+03 -8.26099e+05 1.86667e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49689e+01 -6.96261e+05 1.26283e+05 -5.69978e+05 -5.61066e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99080e+02 -1.99020e+02 1.04593e+02 2.66434e-06 Step Time 344000 688.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.69580e+02 9.15935e+02 7.45047e+02 2.00702e+01 5.64994e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31695e+03 1.25657e+05 -6.08653e+03 -8.22313e+05 1.83189e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.83032e+01 -6.95909e+05 1.27028e+05 -5.68881e+05 -5.61007e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00845e+02 -1.99280e+02 -2.71051e+02 3.83829e-06 Step Time 344500 689.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.58176e+02 9.59203e+02 7.45327e+02 2.71824e+01 6.08573e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30077e+03 1.28911e+05 -6.08179e+03 -8.24754e+05 1.89930e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.08634e+01 -6.94955e+05 1.27246e+05 -5.67709e+05 -5.61023e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01362e+02 -1.98971e+02 1.33649e+02 3.42188e-06 Step Time 345000 690.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.87764e+02 9.02316e+02 7.89299e+02 2.59016e+01 5.96929e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34069e+03 1.28008e+05 -6.06810e+03 -8.24723e+05 1.82721e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.41184e+01 -6.95838e+05 1.26010e+05 -5.69828e+05 -5.61200e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98434e+02 -1.98076e+02 -1.00391e+02 3.27679e-06 Step Time 345500 691.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.97818e+02 9.50214e+02 7.23677e+02 2.78641e+01 5.46091e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23808e+03 1.28461e+05 -6.05909e+03 -8.24604e+05 1.92681e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.48303e+01 -6.95317e+05 1.27094e+05 -5.68222e+05 -5.61374e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01002e+02 -1.97490e+02 -2.71561e+01 2.12150e-06 Step Time 346000 692.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51176e+02 9.64286e+02 7.99630e+02 2.49381e+01 5.58010e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25476e+03 1.26305e+05 -6.04999e+03 -8.21205e+05 1.87341e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.01261e+02 -6.94023e+05 1.26399e+05 -5.67624e+05 -5.61374e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99355e+02 -1.96898e+02 -2.40186e+02 2.19678e-06 Step Time 346500 693.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78994e+02 9.49369e+02 7.65239e+02 2.24461e+01 5.52135e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23289e+03 1.27582e+05 -6.04606e+03 -8.21904e+05 1.88673e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.52328e+01 -6.93505e+05 1.26088e+05 -5.67418e+05 -5.61445e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98618e+02 -1.96642e+02 -1.13025e+02 3.89395e-06 Step Time 347000 694.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.98194e+02 9.09042e+02 7.81517e+02 2.59988e+01 5.98440e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27576e+03 1.27552e+05 -6.05885e+03 -8.22539e+05 1.87969e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.06513e+01 -6.94096e+05 1.27148e+05 -5.66949e+05 -5.61325e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01128e+02 -1.97474e+02 2.53685e+01 2.77773e-06 Step Time 347500 695.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.35520e+02 9.21862e+02 7.12275e+02 1.67116e+01 5.79529e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35668e+03 1.28550e+05 -6.06228e+03 -8.25722e+05 1.89076e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.32686e+01 -6.96348e+05 1.27375e+05 -5.68973e+05 -5.61235e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01667e+02 -1.97697e+02 -1.26506e+01 2.91328e-06 Step Time 348000 696.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62956e+02 8.89662e+02 7.50803e+02 1.89519e+01 5.61851e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20576e+03 1.27085e+05 -6.05585e+03 -8.23363e+05 1.88896e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.08121e+01 -6.95584e+05 1.27297e+05 -5.68288e+05 -5.61319e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01481e+02 -1.97278e+02 -1.88880e+02 2.49209e-06 Step Time 348500 697.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.49374e+02 9.18194e+02 7.87164e+02 1.97002e+01 5.89214e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30564e+03 1.27767e+05 -6.05682e+03 -8.23398e+05 1.91287e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.17496e+01 -6.94744e+05 1.26783e+05 -5.67960e+05 -5.61345e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00265e+02 -1.97342e+02 -5.37512e+01 2.51694e-06 Step Time 349000 698.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.26679e+02 8.81840e+02 7.36191e+02 2.26753e+01 5.59315e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28634e+03 1.26596e+05 -6.06673e+03 -8.22986e+05 1.92057e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.10375e+01 -6.95552e+05 1.26810e+05 -5.68742e+05 -5.61186e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00329e+02 -1.97988e+02 -1.77727e+02 2.38258e-06 Step Time 349500 699.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.46118e+02 8.80683e+02 7.40696e+02 1.77925e+01 6.12620e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27620e+03 1.29475e+05 -6.07295e+03 -8.25772e+05 1.99616e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65802e+01 -6.95433e+05 1.26093e+05 -5.69340e+05 -5.61077e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98629e+02 -1.98393e+02 1.00550e+02 2.77826e-06 Step Time 350000 700.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.39280e+02 8.88446e+02 7.58237e+02 2.43259e+01 5.77150e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29012e+03 1.28765e+05 -6.06403e+03 -8.24085e+05 1.94232e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.13340e+01 -6.94492e+05 1.26984e+05 -5.67508e+05 -5.61208e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00741e+02 -1.97811e+02 1.03357e+02 3.06085e-06 Step Time 350500 701.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68568e+02 8.65157e+02 7.73571e+02 2.24310e+01 5.58475e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30323e+03 1.28569e+05 -6.05855e+03 -8.23693e+05 1.98674e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.57896e+01 -6.94228e+05 1.27090e+05 -5.67139e+05 -5.61283e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00991e+02 -1.97454e+02 1.08667e+01 3.53650e-06 Step Time 351000 702.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.84863e+02 9.02603e+02 7.94193e+02 3.25845e+01 5.91583e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31157e+03 1.27910e+05 -6.06636e+03 -8.23414e+05 1.91746e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.33833e+01 -6.94562e+05 1.26623e+05 -5.67939e+05 -5.61090e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99886e+02 -1.97963e+02 4.79868e+01 3.04067e-06 Step Time 351500 703.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.20307e+02 8.74934e+02 7.67914e+02 2.28070e+01 5.93418e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34831e+03 1.28832e+05 -6.08452e+03 -8.25307e+05 1.91624e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66147e+01 -6.95650e+05 1.25897e+05 -5.69753e+05 -5.60865e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98165e+02 -1.99150e+02 1.06734e+02 2.33223e-06 Step Time 352000 704.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.23214e+02 9.01825e+02 7.93332e+02 2.03703e+01 5.60651e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31133e+03 1.27508e+05 -6.08480e+03 -8.25161e+05 1.87732e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.00334e+01 -6.96890e+05 1.27420e+05 -5.69470e+05 -5.60863e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01773e+02 -1.99168e+02 -9.86060e+01 2.39491e-06 Step Time 352500 705.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67192e+02 9.21633e+02 7.54449e+02 2.42216e+01 5.83867e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28464e+03 1.29812e+05 -6.07568e+03 -8.25822e+05 1.99339e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53306e+01 -6.95092e+05 1.25950e+05 -5.69142e+05 -5.60942e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98291e+02 -1.98571e+02 1.35292e+02 2.86990e-06 Step Time 353000 706.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.89282e+02 8.76951e+02 7.62217e+02 2.31233e+01 5.40596e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30550e+03 1.28169e+05 -6.06108e+03 -8.24974e+05 1.85870e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76795e+01 -6.96043e+05 1.25715e+05 -5.70328e+05 -5.61126e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97734e+02 -1.97619e+02 -7.79957e+01 2.67648e-06 Step Time 353500 707.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.88823e+02 8.99282e+02 7.69058e+02 2.47339e+01 6.01009e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31086e+03 1.28321e+05 -6.07559e+03 -8.25539e+05 1.89962e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.27718e+01 -6.96317e+05 1.26386e+05 -5.69930e+05 -5.60954e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99325e+02 -1.98565e+02 2.19378e+01 2.50952e-06 Step Time 354000 708.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.09878e+02 9.28423e+02 7.62892e+02 2.95034e+01 5.93637e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32989e+03 1.26819e+05 -6.06731e+03 -8.22786e+05 1.91411e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.66135e+01 -6.94990e+05 1.27784e+05 -5.67206e+05 -5.61039e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02635e+02 -1.98025e+02 -1.83852e+02 2.61884e-06 Step Time 354500 709.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.07441e+02 9.17194e+02 7.63086e+02 1.82584e+01 5.80391e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34098e+03 1.27801e+05 -6.06129e+03 -8.24345e+05 1.91800e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.05023e+01 -6.95589e+05 1.27077e+05 -5.68512e+05 -5.61125e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00962e+02 -1.97633e+02 -9.00713e+01 2.83300e-06 Step Time 355000 710.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.46436e+02 9.20851e+02 7.56083e+02 2.50252e+01 5.81128e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32529e+03 1.27839e+05 -6.05554e+03 -8.23885e+05 1.93569e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.63000e+01 -6.95134e+05 1.26805e+05 -5.68330e+05 -5.61205e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00316e+02 -1.97258e+02 -6.93730e+01 2.73708e-06 Step Time 355500 711.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.18170e+02 9.62506e+02 7.46251e+02 2.42262e+01 6.01405e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26203e+03 1.27116e+05 -6.06869e+03 -8.22521e+05 1.94500e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76137e+01 -6.94446e+05 1.27316e+05 -5.67130e+05 -5.60995e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01528e+02 -1.98115e+02 -7.58977e+01 2.55135e-06 Step Time 356000 712.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78290e+02 9.03353e+02 7.78668e+02 3.14789e+01 5.60089e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32916e+03 1.27106e+05 -6.05707e+03 -8.22427e+05 1.88028e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.25104e+01 -6.94425e+05 1.26704e+05 -5.67721e+05 -5.61194e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00077e+02 -1.97358e+02 -1.70843e+02 2.57993e-06 Step Time 356500 713.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51869e+02 9.02561e+02 7.62976e+02 2.58266e+01 5.91251e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36070e+03 1.27833e+05 -6.07572e+03 -8.24392e+05 1.92816e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.83141e+01 -6.95653e+05 1.26625e+05 -5.69028e+05 -5.60870e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99890e+02 -1.98574e+02 -1.47952e+01 2.68692e-06 Step Time 357000 714.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.46716e+02 8.90779e+02 7.53305e+02 3.91296e+01 5.80108e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32385e+03 1.28417e+05 -6.09324e+03 -8.24792e+05 1.93882e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.10848e+01 -6.95535e+05 1.26071e+05 -5.69464e+05 -5.60659e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98579e+02 -1.99720e+02 9.47383e+01 3.29587e-06 Step Time 357500 715.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.87096e+02 1.01286e+03 7.44342e+02 1.87274e+01 5.63471e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29842e+03 1.29049e+05 -6.10132e+03 -8.24745e+05 1.86992e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.03144e+01 -6.94832e+05 1.26477e+05 -5.68355e+05 -5.60534e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99540e+02 -2.00250e+02 1.37649e+02 3.72936e-06 Step Time 358000 716.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.74372e+02 9.45285e+02 7.27335e+02 1.88167e+01 5.83336e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29159e+03 1.29070e+05 -6.09431e+03 -8.25876e+05 1.89189e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.18912e+01 -6.95996e+05 1.27209e+05 -5.68787e+05 -5.60570e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01273e+02 -1.99790e+02 1.48590e+02 2.90890e-06 Step Time 358500 717.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.46428e+02 9.70481e+02 7.18767e+02 2.94771e+01 5.78998e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30720e+03 1.26568e+05 -6.08173e+03 -8.21082e+05 1.96667e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56704e+01 -6.93611e+05 1.26157e+05 -5.67454e+05 -5.60751e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98783e+02 -1.98967e+02 -1.07869e+01 2.74137e-06 Step Time 359000 718.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83607e+02 9.62000e+02 7.68773e+02 2.69136e+01 6.10347e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34047e+03 1.28118e+05 -6.08509e+03 -8.22529e+05 1.94859e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.11554e+01 -6.93375e+05 1.27122e+05 -5.66253e+05 -5.60705e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01067e+02 -1.99187e+02 1.10948e+02 3.39706e-06 Step Time 359500 719.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44382e+02 9.22784e+02 7.37006e+02 2.28422e+01 5.89886e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37543e+03 1.28616e+05 -6.08346e+03 -8.24696e+05 1.88383e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.54369e+01 -6.95212e+05 1.27272e+05 -5.67940e+05 -5.60716e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01422e+02 -1.99080e+02 1.09631e+02 3.16600e-06 Step Time 360000 720.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.49526e+02 8.91869e+02 7.66960e+02 2.43762e+01 5.76545e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27020e+03 1.31622e+05 -6.08585e+03 -8.28686e+05 1.91695e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.53424e+01 -6.96278e+05 1.27378e+05 -5.68899e+05 -5.60683e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01674e+02 -1.99236e+02 3.43933e+02 2.86304e-06 Step Time 360500 721.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.25915e+02 8.46960e+02 7.09236e+02 3.00260e+01 5.82376e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29237e+03 1.27515e+05 -6.08884e+03 -8.23842e+05 1.96138e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.52222e+01 -6.95593e+05 1.26962e+05 -5.68631e+05 -5.60706e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00689e+02 -1.99432e+02 -4.24947e+00 2.34608e-06 Step Time 361000 722.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78676e+02 8.88990e+02 7.42230e+02 1.96026e+01 5.94775e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25280e+03 1.27218e+05 -6.07621e+03 -8.23441e+05 1.91818e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.52965e+01 -6.95408e+05 1.26213e+05 -5.69196e+05 -5.60827e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98914e+02 -1.98606e+02 -4.85022e+01 2.48997e-06 Step Time 361500 723.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.58927e+02 8.60590e+02 7.57871e+02 2.19537e+01 5.92417e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24862e+03 1.28426e+05 -6.08113e+03 -8.25682e+05 1.96841e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.06990e+02 -6.96421e+05 1.26870e+05 -5.69551e+05 -5.60700e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00471e+02 -1.98927e+02 1.97439e+01 3.79454e-06 Step Time 362000 724.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.45101e+02 9.85717e+02 7.62950e+02 1.99871e+01 5.83389e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26782e+03 1.27761e+05 -6.07187e+03 -8.24058e+05 1.89825e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.92135e+01 -6.95427e+05 1.27194e+05 -5.68233e+05 -5.60863e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01238e+02 -1.98323e+02 -6.94738e+01 2.39333e-06 Step Time 362500 725.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.72383e+02 8.06035e+02 7.53218e+02 1.51782e+01 5.61623e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32124e+03 1.27216e+05 -6.07042e+03 -8.22790e+05 1.97501e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.00627e+01 -6.94770e+05 1.25832e+05 -5.68938e+05 -5.60836e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98012e+02 -1.98228e+02 -1.07067e+02 2.42715e-06 Step Time 363000 726.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75718e+02 8.30063e+02 7.34505e+02 2.22572e+01 5.87021e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23483e+03 1.28821e+05 -6.09291e+03 -8.27651e+05 1.94590e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.02943e+01 -6.98102e+05 1.27024e+05 -5.71078e+05 -5.60538e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00836e+02 -1.99698e+02 1.05118e+01 2.97609e-06 Step Time 363500 727.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.47823e+02 9.20094e+02 7.94006e+02 2.43907e+01 5.79728e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.15549e+03 1.28210e+05 -6.07661e+03 -8.24024e+05 1.96323e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.76311e+01 -6.95029e+05 1.26609e+05 -5.68420e+05 -5.60748e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99852e+02 -1.98632e+02 -1.66896e+01 3.10902e-06 Step Time 364000 728.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.53235e+02 8.64527e+02 7.50016e+02 2.20744e+01 5.89279e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39247e+03 1.28591e+05 -6.07756e+03 -8.25734e+05 1.92714e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.11007e+01 -6.96141e+05 1.27814e+05 -5.68326e+05 -5.60727e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02707e+02 -1.98694e+02 -1.36846e+01 2.86974e-06 Step Time 364500 729.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.38737e+02 9.40224e+02 7.61224e+02 2.72859e+01 5.91094e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21419e+03 1.27940e+05 -6.07251e+03 -8.25347e+05 1.85671e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.02414e+02 -6.96647e+05 1.26442e+05 -5.70206e+05 -5.60741e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99456e+02 -1.98365e+02 -8.93999e+01 2.26402e-06 Step Time 365000 730.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 2.98095e+02 9.20441e+02 7.91693e+02 4.15578e+01 6.05636e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25093e+03 1.27594e+05 -6.06388e+03 -8.24947e+05 1.96261e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.61607e+01 -6.96489e+05 1.26467e+05 -5.70022e+05 -5.60905e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99517e+02 -1.97802e+02 -8.51568e+01 3.12019e-06 Step Time 365500 731.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.57127e+02 9.11757e+02 7.98642e+02 2.47587e+01 6.05874e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26827e+03 1.28718e+05 -6.06560e+03 -8.26170e+05 1.88904e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.21651e+01 -6.96590e+05 1.26255e+05 -5.70335e+05 -5.60846e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99014e+02 -1.97914e+02 -3.17973e+00 2.73392e-06 Step Time 366000 732.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75595e+02 8.96687e+02 7.98129e+02 3.69170e+01 5.62176e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28003e+03 1.30460e+05 -6.07984e+03 -8.27579e+05 1.96769e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.52711e+01 -6.96197e+05 1.25965e+05 -5.70232e+05 -5.60606e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98327e+02 -1.98843e+02 1.13753e+02 2.37641e-06 Step Time 366500 733.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73588e+02 9.57230e+02 7.70719e+02 2.52462e+01 5.86318e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23524e+03 1.28864e+05 -6.07699e+03 -8.24287e+05 1.95125e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.48587e+01 -6.94525e+05 1.27427e+05 -5.67099e+05 -5.60709e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01789e+02 -1.98657e+02 1.41299e+02 2.75254e-06 Step Time 367000 734.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.65692e+02 8.73879e+02 7.81834e+02 3.31055e+01 5.84906e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24993e+03 1.27244e+05 -6.08378e+03 -8.23820e+05 1.93815e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69199e+01 -6.95765e+05 1.26771e+05 -5.68994e+05 -5.60558e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00237e+02 -1.99101e+02 -6.44367e+01 2.90082e-06 Step Time 367500 735.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62046e+02 9.53756e+02 7.95828e+02 2.35998e+01 5.64546e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23303e+03 1.29737e+05 -6.08663e+03 -8.25950e+05 1.87187e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.15556e+01 -6.95413e+05 1.26477e+05 -5.68936e+05 -5.60555e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99539e+02 -1.99287e+02 1.90971e+02 2.54379e-06 Step Time 368000 736.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70897e+02 9.75370e+02 7.29138e+02 2.14558e+01 5.79578e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23499e+03 1.27562e+05 -6.08631e+03 -8.23338e+05 1.84147e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.29512e+01 -6.95026e+05 1.26668e+05 -5.68359e+05 -5.60562e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99991e+02 -1.99266e+02 -1.08875e+01 2.29504e-06 Step Time 368500 737.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75928e+02 8.65612e+02 7.97177e+02 2.67493e+01 5.74794e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24434e+03 1.27217e+05 -6.09710e+03 -8.23824e+05 1.94468e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.71670e+01 -6.95817e+05 1.26249e+05 -5.69568e+05 -5.60389e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99000e+02 -1.99973e+02 -3.27833e+01 2.89201e-06 Step Time 369000 738.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.48414e+02 8.14796e+02 7.55605e+02 2.88849e+01 5.96623e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24487e+03 1.28875e+05 -6.08057e+03 -8.25338e+05 1.93717e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.84565e+01 -6.95739e+05 1.27138e+05 -5.68601e+05 -5.60605e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01105e+02 -1.98891e+02 1.31384e+02 2.38599e-06 Step Time 369500 739.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.06762e+02 8.39642e+02 8.10289e+02 2.56256e+01 6.00101e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28095e+03 1.27490e+05 -6.07685e+03 -8.24223e+05 1.88660e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.27137e+01 -6.95887e+05 1.27376e+05 -5.68510e+05 -5.60635e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01670e+02 -1.98648e+02 -5.02081e+01 2.70753e-06 Step Time 370000 740.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.74718e+02 9.38493e+02 7.69169e+02 2.20195e+01 5.60337e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26653e+03 1.26980e+05 -6.06857e+03 -8.21844e+05 1.94663e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.18864e+01 -6.93963e+05 1.26887e+05 -5.67076e+05 -5.60743e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00510e+02 -1.98108e+02 -1.33449e+02 3.25152e-06 Step Time 370500 741.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71117e+02 9.33639e+02 8.01192e+02 3.42827e+01 6.02343e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29069e+03 1.27711e+05 -6.06599e+03 -8.23861e+05 1.87023e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.68885e+01 -6.95235e+05 1.27635e+05 -5.67600e+05 -5.60778e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02282e+02 -1.97939e+02 -1.89529e+01 3.13520e-06 Step Time 371000 742.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.87768e+02 8.82101e+02 7.72709e+02 2.30764e+01 5.76858e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32126e+03 1.27417e+05 -6.05626e+03 -8.22433e+05 1.99163e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.13596e+01 -6.94026e+05 1.26685e+05 -5.67340e+05 -5.60860e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00033e+02 -1.97305e+02 -2.88349e+01 2.87518e-06 Step Time 371500 743.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78960e+02 8.77227e+02 7.39417e+02 2.48538e+01 6.02326e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29289e+03 1.25483e+05 -6.07252e+03 -8.21019e+05 1.89844e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.02842e+02 -6.94692e+05 1.26511e+05 -5.68181e+05 -5.60675e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99621e+02 -1.98365e+02 -2.55955e+02 2.89384e-06 Step Time 372000 744.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.95190e+02 8.44382e+02 7.83347e+02 2.67908e+01 5.96061e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28159e+03 1.27286e+05 -6.07985e+03 -8.23867e+05 1.97974e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.70299e+01 -6.95666e+05 1.26814e+05 -5.68853e+05 -5.60558e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00337e+02 -1.98844e+02 -1.04321e+01 1.98850e-06 Step Time 372500 745.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.88029e+02 9.00496e+02 7.36769e+02 2.46614e+01 5.77209e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20043e+03 1.27418e+05 -6.06805e+03 -8.23988e+05 1.99541e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86571e+01 -6.95746e+05 1.26705e+05 -5.69041e+05 -5.60661e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00080e+02 -1.98073e+02 -7.37598e+01 2.32618e-06 Step Time 373000 746.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.00904e+02 1.01713e+03 7.55045e+02 2.29854e+01 5.85019e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23983e+03 1.28054e+05 -6.05781e+03 -8.24646e+05 1.90605e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.40500e+01 -6.95649e+05 1.27645e+05 -5.68003e+05 -5.60810e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02307e+02 -1.97407e+02 -8.79984e+01 2.48272e-06 Step Time 373500 747.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.66423e+02 8.67800e+02 7.45950e+02 2.85755e+01 5.81558e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30305e+03 1.27274e+05 -6.07052e+03 -8.23706e+05 1.97816e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.00186e+01 -6.95551e+05 1.26653e+05 -5.68898e+05 -5.60657e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99956e+02 -1.98235e+02 -1.48219e+02 2.88869e-06 Step Time 374000 748.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.34594e+02 1.00201e+03 7.66488e+02 2.67189e+01 5.94297e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31604e+03 1.29201e+05 -6.07551e+03 -8.24190e+05 1.93980e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.18092e+01 -6.94013e+05 1.26799e+05 -5.67214e+05 -5.60583e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00303e+02 -1.98560e+02 1.67460e+02 2.86618e-06 Step Time 374500 749.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.03944e+02 9.02245e+02 7.72063e+02 2.15608e+01 5.70076e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26788e+03 1.27930e+05 -6.06906e+03 -8.23803e+05 1.87290e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.39232e+01 -6.95047e+05 1.26511e+05 -5.68536e+05 -5.60601e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99619e+02 -1.98140e+02 -1.24683e+01 2.25019e-06 Step Time 375000 750.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.57365e+02 8.99093e+02 7.41457e+02 1.72390e+01 5.72505e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37581e+03 1.28703e+05 -6.06184e+03 -8.25372e+05 1.90879e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.57170e+01 -6.95783e+05 1.26012e+05 -5.69771e+05 -5.60699e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98438e+02 -1.97669e+02 7.82561e+01 2.62550e-06 Step Time 375500 751.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.15698e+02 8.95350e+02 7.36926e+02 2.04831e+01 5.59488e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22757e+03 1.29341e+05 -6.08073e+03 -8.25007e+05 1.81318e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.03717e+02 -6.94975e+05 1.26533e+05 -5.68442e+05 -5.60424e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99672e+02 -1.98902e+02 1.55119e+02 2.72807e-06 Step Time 376000 752.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44863e+02 8.38238e+02 8.02606e+02 3.44474e+01 5.95893e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27041e+03 1.28120e+05 -6.07062e+03 -8.24131e+05 1.90633e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.43123e+01 -6.95225e+05 1.26564e+05 -5.68661e+05 -5.60618e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99747e+02 -1.98241e+02 3.89055e+01 2.58113e-06 Step Time 376500 753.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.74184e+02 9.43384e+02 7.66346e+02 1.89018e+01 5.88566e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30291e+03 1.28160e+05 -6.07859e+03 -8.23694e+05 1.94162e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.14712e+01 -6.94586e+05 1.26406e+05 -5.68180e+05 -5.60448e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99372e+02 -1.98762e+02 4.55213e+01 2.61106e-06 Step Time 377000 754.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.93174e+02 8.81882e+02 7.34486e+02 2.69186e+01 5.66070e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24193e+03 1.28553e+05 -6.09091e+03 -8.24904e+05 1.89423e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57974e+01 -6.95637e+05 1.26884e+05 -5.68754e+05 -5.60279e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00504e+02 -1.99567e+02 6.08550e+01 3.44425e-06 Step Time 377500 755.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.52899e+02 8.99162e+02 7.79463e+02 3.14525e+01 5.85245e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19673e+03 1.28030e+05 -6.07939e+03 -8.23955e+05 1.86370e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.12533e+01 -6.95214e+05 1.26629e+05 -5.68585e+05 -5.60432e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99901e+02 -1.98814e+02 -8.35498e+00 2.77930e-06 Step Time 378000 756.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68809e+02 8.93901e+02 7.20831e+02 2.25477e+01 6.00432e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31621e+03 1.28215e+05 -6.08715e+03 -8.24329e+05 1.87048e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.76766e+01 -6.95361e+05 1.25604e+05 -5.69757e+05 -5.60273e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97471e+02 -1.99321e+02 1.62341e+01 2.19773e-06 Step Time 378500 757.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.33083e+02 9.49006e+02 7.58308e+02 4.06248e+01 6.15658e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.17290e+03 1.28899e+05 -6.08268e+03 -8.24788e+05 1.82498e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.84845e+01 -6.95099e+05 1.27246e+05 -5.67852e+05 -5.60391e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01361e+02 -1.99029e+02 1.60637e+02 2.64515e-06 Step Time 379000 758.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51723e+02 8.41188e+02 7.64843e+02 1.79518e+01 5.69342e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34200e+03 1.28991e+05 -6.09534e+03 -8.26260e+05 1.88036e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.28549e+01 -6.96514e+05 1.26609e+05 -5.69905e+05 -5.60198e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99853e+02 -1.99858e+02 6.74615e+01 4.65314e-06 Step Time 379500 759.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.59543e+02 8.39609e+02 7.67301e+02 2.86402e+01 6.08554e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28834e+03 1.29327e+05 -6.10640e+03 -8.27347e+05 1.92342e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.22825e+01 -6.97249e+05 1.26145e+05 -5.71104e+05 -5.60004e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98753e+02 -2.00583e+02 1.29401e+02 2.37626e-06 Step Time 380000 760.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.11394e+02 9.48148e+02 7.66335e+02 3.66192e+01 6.14530e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33898e+03 1.29276e+05 -6.09905e+03 -8.25639e+05 1.96747e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63164e+01 -6.95412e+05 1.26416e+05 -5.68996e+05 -5.60100e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99395e+02 -2.00101e+02 1.83871e+02 3.71563e-06 Step Time 380500 761.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75077e+02 9.10556e+02 7.52240e+02 2.67802e+01 5.95708e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30267e+03 1.28492e+05 -6.10255e+03 -8.24911e+05 1.88636e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.96298e+01 -6.95602e+05 1.26150e+05 -5.69452e+05 -5.60092e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98766e+02 -2.00330e+02 7.01724e+01 2.59450e-06 Step Time 381000 762.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77073e+02 8.84411e+02 7.14571e+02 1.93363e+01 5.97611e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31020e+03 1.30240e+05 -6.10388e+03 -8.27271e+05 1.87158e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.03653e+01 -6.96300e+05 1.26323e+05 -5.69977e+05 -5.60060e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99175e+02 -2.00417e+02 2.23445e+02 2.78477e-06 Step Time 381500 763.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.87281e+02 9.07585e+02 7.13500e+02 1.99574e+01 5.82176e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24584e+03 1.28638e+05 -6.09106e+03 -8.24390e+05 1.88817e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.28087e+01 -6.95037e+05 1.25538e+05 -5.69499e+05 -5.60144e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97316e+02 -1.99577e+02 2.60750e+01 2.73405e-06 Step Time 382000 764.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.17655e+02 9.13343e+02 7.59856e+02 2.38612e+01 5.92904e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32823e+03 1.28391e+05 -6.08102e+03 -8.25234e+05 1.97356e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.76990e+01 -6.95927e+05 1.26564e+05 -5.69363e+05 -5.60339e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99746e+02 -1.98920e+02 1.14738e+01 3.16673e-06 Step Time 382500 765.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.86025e+02 8.83347e+02 7.46405e+02 1.56304e+01 5.84541e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29230e+03 1.28616e+05 -6.09040e+03 -8.26289e+05 1.95899e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.36413e+01 -6.96803e+05 1.27073e+05 -5.69730e+05 -5.60150e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00951e+02 -1.99534e+02 2.89366e+01 2.85588e-06 Step Time 383000 766.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.82359e+02 9.65918e+02 7.45760e+02 2.03261e+01 5.76582e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30498e+03 1.27269e+05 -6.08857e+03 -8.23991e+05 1.98009e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.77350e+01 -6.95756e+05 1.26613e+05 -5.69144e+05 -5.60165e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99862e+02 -1.99414e+02 -7.92662e+01 2.41102e-06 Step Time 383500 767.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.47259e+02 8.94947e+02 7.97844e+02 2.96694e+01 6.22394e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20862e+03 1.28075e+05 -6.08859e+03 -8.24610e+05 1.92583e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.92502e+01 -6.95628e+05 1.27227e+05 -5.68402e+05 -5.60148e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01315e+02 -1.99416e+02 3.84120e+01 3.22386e-06 Step Time 384000 768.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73907e+02 9.16546e+02 7.39293e+02 2.42387e+01 5.95308e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29515e+03 1.29575e+05 -6.08767e+03 -8.26174e+05 1.89823e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.06603e+01 -6.95773e+05 1.28251e+05 -5.67522e+05 -5.60229e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.03742e+02 -1.99355e+02 2.59907e+02 2.59877e-06 Step Time 384500 769.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.42825e+02 9.24442e+02 7.43032e+02 2.74701e+01 5.73048e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32024e+03 1.27682e+05 -6.07999e+03 -8.23335e+05 1.93919e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.29945e+01 -6.94800e+05 1.25951e+05 -5.68848e+05 -5.60275e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98295e+02 -1.98853e+02 -1.69116e+01 3.04078e-06 Step Time 385000 770.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.88498e+02 8.25464e+02 7.57404e+02 3.38886e+01 5.81965e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25368e+03 1.27942e+05 -6.07343e+03 -8.24160e+05 1.98038e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.02021e+02 -6.95368e+05 1.26348e+05 -5.69020e+05 -5.60336e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99235e+02 -1.98425e+02 -2.07711e+01 2.23052e-06 Step Time 385500 771.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.82127e+02 8.54115e+02 7.49445e+02 2.06366e+01 5.68592e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29332e+03 1.26715e+05 -6.08937e+03 -8.23009e+05 1.91653e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49727e+01 -6.95534e+05 1.26596e+05 -5.68938e+05 -5.60094e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99821e+02 -1.99466e+02 -1.21022e+02 2.98363e-06 Step Time 386000 772.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.22700e+02 9.20256e+02 7.54465e+02 2.79805e+01 5.80978e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31317e+03 1.28089e+05 -6.09167e+03 -8.25187e+05 1.85137e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61106e+01 -6.96353e+05 1.26913e+05 -5.69440e+05 -5.60044e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00573e+02 -1.99617e+02 -4.74275e+01 2.62527e-06 Step Time 386500 773.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.92066e+02 8.82297e+02 7.59956e+02 2.11812e+01 5.64548e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29332e+03 1.27715e+05 -6.09718e+03 -8.23242e+05 1.89787e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.96892e+01 -6.94734e+05 1.26599e+05 -5.68134e+05 -5.59970e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99830e+02 -1.99978e+02 5.72033e+01 3.23230e-06 Step Time 387000 774.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.21389e+02 8.50800e+02 7.38933e+02 1.74688e+01 6.00785e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20175e+03 1.28238e+05 -6.07987e+03 -8.24796e+05 1.94698e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.74860e+01 -6.95871e+05 1.25905e+05 -5.69966e+05 -5.60202e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98185e+02 -1.98845e+02 1.12586e+01 3.09632e-06 Step Time 387500 775.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.84844e+02 9.42903e+02 7.58832e+02 2.48518e+01 6.00722e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22333e+03 1.28658e+05 -6.06235e+03 -8.25559e+05 1.86069e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.76254e+01 -6.96080e+05 1.26756e+05 -5.69324e+05 -5.60423e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00201e+02 -1.97702e+02 -4.09262e+01 3.91576e-06 Step Time 388000 776.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.15931e+02 9.07917e+02 7.45619e+02 2.20113e+01 5.86410e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32489e+03 1.27248e+05 -6.08591e+03 -8.22605e+05 1.89610e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.93009e+01 -6.94455e+05 1.26153e+05 -5.68302e+05 -5.60135e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98772e+02 -1.99240e+02 6.01776e+01 1.89470e-06 Step Time 388500 777.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.60849e+02 9.68286e+02 7.53148e+02 2.93378e+01 5.92703e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30805e+03 1.27214e+05 -6.08282e+03 -8.21420e+05 1.91000e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.41114e+01 -6.93292e+05 1.26915e+05 -5.66376e+05 -5.60181e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00578e+02 -1.99038e+02 6.16549e+00 2.21286e-06 Step Time 389000 778.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.43335e+02 9.44846e+02 7.41789e+02 3.37855e+01 5.99570e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35566e+03 1.27233e+05 -6.06335e+03 -8.23249e+05 1.95350e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.21343e+01 -6.95014e+05 1.27688e+05 -5.67326e+05 -5.60408e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02409e+02 -1.97767e+02 -1.00514e+02 2.73435e-06 Step Time 389500 779.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.14446e+02 8.77961e+02 7.43664e+02 1.95782e+01 6.11488e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.40563e+03 1.28654e+05 -6.07223e+03 -8.25186e+05 1.95382e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.29984e+01 -6.95605e+05 1.26555e+05 -5.69050e+05 -5.60244e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99725e+02 -1.98346e+02 1.25953e+02 2.94890e-06 Step Time 390000 780.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.25380e+02 8.88147e+02 7.36853e+02 1.96008e+01 5.87119e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29537e+03 1.29064e+05 -6.05684e+03 -8.24832e+05 1.87783e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.97564e+01 -6.95025e+05 1.25928e+05 -5.69097e+05 -5.60470e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98241e+02 -1.97343e+02 1.00749e+02 2.62714e-06 Step Time 390500 781.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.01945e+02 9.49573e+02 7.48483e+02 2.47367e+01 5.87063e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20968e+03 1.27041e+05 -6.07169e+03 -8.22192e+05 1.92161e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54167e+01 -6.94315e+05 1.26130e+05 -5.68185e+05 -5.60236e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98718e+02 -1.98311e+02 -8.55007e+01 2.66937e-06 Step Time 391000 782.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.35635e+02 9.54247e+02 7.26175e+02 2.34721e+01 5.81615e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27189e+03 1.28981e+05 -6.06802e+03 -8.26300e+05 1.91523e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67743e+01 -6.96512e+05 1.26945e+05 -5.69567e+05 -5.60297e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00649e+02 -1.98071e+02 -3.16128e+01 2.29358e-06 Step Time 391500 783.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.24043e+02 9.82352e+02 7.23341e+02 2.33885e+01 5.95969e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31532e+03 1.28371e+05 -6.05874e+03 -8.25490e+05 1.91199e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.42201e+01 -6.96228e+05 1.26812e+05 -5.69416e+05 -5.60431e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00333e+02 -1.97467e+02 -4.31295e+01 2.33930e-06 Step Time 392000 784.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.66219e+02 9.42071e+02 7.88975e+02 2.48488e+01 5.81930e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35317e+03 1.27413e+05 -6.06856e+03 -8.22009e+05 1.88325e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.00768e+02 -6.93624e+05 1.26845e+05 -5.66778e+05 -5.60258e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00412e+02 -1.98107e+02 2.01537e+01 2.65051e-06 Step Time 392500 785.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67601e+02 9.10046e+02 7.64338e+02 2.33281e+01 5.79867e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26407e+03 1.26484e+05 -6.06166e+03 -8.21332e+05 1.93232e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.93868e+01 -6.93979e+05 1.26353e+05 -5.67626e+05 -5.60308e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99246e+02 -1.97657e+02 -1.73471e+02 2.97725e-06 Step Time 393000 786.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.81394e+02 1.00428e+03 7.54956e+02 2.13849e+01 6.00057e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26945e+03 1.28391e+05 -6.05002e+03 -8.24639e+05 1.95817e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.77644e+01 -6.95230e+05 1.26646e+05 -5.68584e+05 -5.60502e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99940e+02 -1.96900e+02 -1.12925e+01 2.17879e-06 Step Time 393500 787.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44388e+02 9.19900e+02 7.17146e+02 1.97628e+01 5.94520e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32598e+03 1.28043e+05 -6.03662e+03 -8.24298e+05 1.97217e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.48160e+01 -6.95334e+05 1.26651e+05 -5.68682e+05 -5.60695e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99952e+02 -1.96029e+02 -8.46954e+01 2.61215e-06 Step Time 394000 788.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.33536e+02 9.35566e+02 7.17032e+02 2.24238e+01 6.12072e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36613e+03 1.30238e+05 -6.04670e+03 -8.27372e+05 1.93971e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.24243e+01 -6.96182e+05 1.26456e+05 -5.69726e+05 -5.60469e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99490e+02 -1.96684e+02 1.14739e+02 2.46461e-06 Step Time 394500 789.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64378e+02 9.06253e+02 7.28659e+02 2.93899e+01 5.66105e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24931e+03 1.29792e+05 -6.05090e+03 -8.27690e+05 1.96676e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.75866e+01 -6.97041e+05 1.25751e+05 -5.71289e+05 -5.60468e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97822e+02 -1.96957e+02 7.78743e+01 2.75692e-06 Step Time 395000 790.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.40420e+02 9.60209e+02 7.48223e+02 2.83694e+01 5.85206e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25556e+03 1.28799e+05 -6.05100e+03 -8.24798e+05 1.93948e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.95303e+01 -6.95123e+05 1.26822e+05 -5.68301e+05 -5.60461e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00356e+02 -1.96963e+02 3.03704e+01 3.47423e-06 Step Time 395500 791.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.16551e+02 9.04737e+02 7.50719e+02 1.92489e+01 5.79047e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28121e+03 1.28290e+05 -6.04226e+03 -8.24224e+05 1.90559e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.13721e+01 -6.95048e+05 1.26859e+05 -5.68189e+05 -5.60578e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00445e+02 -1.96395e+02 -2.13047e+01 2.27628e-06 Step Time 396000 792.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.36513e+02 8.12092e+02 7.66475e+02 2.34533e+01 5.51090e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23141e+03 1.28979e+05 -6.04199e+03 -8.25280e+05 1.94515e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.00594e+02 -6.95476e+05 1.25278e+05 -5.70198e+05 -5.60555e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96700e+02 -1.96377e+02 -8.46733e+01 2.78175e-06 Step Time 396500 793.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.49365e+02 9.89494e+02 7.25034e+02 2.75273e+01 5.85768e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26480e+03 1.28194e+05 -6.04675e+03 -8.25506e+05 1.94411e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.69582e+01 -6.96385e+05 1.26457e+05 -5.69929e+05 -5.60448e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99491e+02 -1.96687e+02 -1.19711e+02 2.64308e-06 Step Time 397000 794.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62789e+02 9.24349e+02 7.59754e+02 2.04084e+01 5.68567e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21913e+03 1.28697e+05 -6.06262e+03 -8.25852e+05 1.92737e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.73133e+01 -6.96348e+05 1.27688e+05 -5.68660e+05 -5.60314e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02408e+02 -1.97719e+02 -5.31526e+00 2.78749e-06 Step Time 397500 795.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.95054e+02 9.64292e+02 7.61109e+02 2.63434e+01 5.82456e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20115e+03 1.27955e+05 -6.06786e+03 -8.24200e+05 1.96994e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.33981e+01 -6.95350e+05 1.26163e+05 -5.69187e+05 -5.60185e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98797e+02 -1.98061e+02 -7.24723e+01 2.44494e-06 Step Time 398000 796.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.47756e+02 9.44689e+02 7.90964e+02 3.19702e+01 5.96986e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37642e+03 1.27047e+05 -6.07075e+03 -8.22208e+05 1.87829e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.05918e+02 -6.94159e+05 1.27568e+05 -5.66591e+05 -5.60152e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02124e+02 -1.98249e+02 -3.77107e+01 2.85490e-06 Step Time 398500 797.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75287e+02 9.63287e+02 7.67579e+02 2.30159e+01 5.67525e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22935e+03 1.27683e+05 -6.05753e+03 -8.23526e+05 1.97271e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.15420e+01 -6.94920e+05 1.27120e+05 -5.67800e+05 -5.60260e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01062e+02 -1.97388e+02 -5.42604e+01 2.06254e-06 Step Time 399000 798.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.76224e+02 9.65358e+02 7.76087e+02 2.77724e+01 5.88002e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27634e+03 1.27579e+05 -6.05907e+03 -8.21237e+05 1.93671e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80120e+01 -6.92702e+05 1.27496e+05 -5.65206e+05 -5.60277e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01954e+02 -1.97488e+02 5.30888e+01 2.65908e-06 Step Time 399500 799.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.61142e+02 9.00421e+02 7.63216e+02 2.52955e+01 5.90271e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19171e+03 1.27401e+05 -6.05934e+03 -8.23009e+05 1.85961e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58335e+01 -6.94909e+05 1.26838e+05 -5.68071e+05 -5.60217e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00395e+02 -1.97506e+02 -1.34925e+02 2.92786e-06 Step Time 400000 800.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.35305e+02 9.77620e+02 7.60886e+02 4.08204e+01 5.93246e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22785e+03 1.26982e+05 -6.07188e+03 -8.21839e+05 1.98738e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.59893e+01 -6.93920e+05 1.26108e+05 -5.67812e+05 -5.60064e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98667e+02 -1.98323e+02 -1.22286e+02 2.66983e-06 Step Time 400500 801.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51516e+02 8.68610e+02 7.59238e+02 2.84886e+01 5.93983e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31350e+03 1.27856e+05 -6.08379e+03 -8.23458e+05 1.88980e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.62594e+01 -6.94805e+05 1.25691e+05 -5.69113e+05 -5.59896e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97679e+02 -1.99101e+02 2.75005e+01 2.36346e-06 Step Time 401000 802.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.43017e+02 9.02048e+02 7.44116e+02 2.78239e+01 5.73308e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26331e+03 1.28290e+05 -6.08127e+03 -8.25952e+05 1.93742e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.21914e+01 -6.96890e+05 1.26360e+05 -5.70530e+05 -5.59878e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99263e+02 -1.98937e+02 -6.85406e+01 2.32860e-06 Step Time 401500 803.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.37345e+02 9.27255e+02 7.31892e+02 2.08777e+01 6.08053e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30101e+03 1.27137e+05 -6.07895e+03 -8.22981e+05 1.84510e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.39605e+01 -6.95077e+05 1.26646e+05 -5.68431e+05 -5.59910e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99940e+02 -1.98785e+02 -7.52141e+01 2.72872e-06 Step Time 402000 804.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.81452e+02 8.80079e+02 7.49106e+02 2.89121e+01 5.74442e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.15870e+03 1.27935e+05 -6.07955e+03 -8.24146e+05 1.97098e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.85686e+01 -6.95488e+05 1.27199e+05 -5.68290e+05 -5.59933e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01249e+02 -1.98824e+02 -5.42271e+01 2.65430e-06 Step Time 402500 805.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.91220e+02 9.06256e+02 7.25753e+02 2.50299e+01 5.56025e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23385e+03 1.29761e+05 -6.08034e+03 -8.26849e+05 2.03995e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.30751e+01 -6.96207e+05 1.27155e+05 -5.69052e+05 -5.59906e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01146e+02 -1.98876e+02 2.08896e+02 2.79723e-06 Step Time 403000 806.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.39297e+02 8.19074e+02 8.12108e+02 2.52017e+01 6.00585e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21577e+03 1.29564e+05 -6.07087e+03 -8.26459e+05 1.85608e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.35571e+01 -6.96225e+05 1.26572e+05 -5.69652e+05 -5.60062e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99766e+02 -1.98257e+02 1.12039e+02 2.81510e-06 Step Time 403500 807.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.09219e+02 9.33402e+02 7.79508e+02 2.73766e+01 5.67670e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24971e+03 1.29008e+05 -6.06520e+03 -8.23616e+05 1.98871e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.76276e+01 -6.93660e+05 1.27060e+05 -5.66600e+05 -5.60044e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00920e+02 -1.97888e+02 1.28471e+02 2.88955e-06 Step Time 404000 808.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77149e+02 9.09910e+02 7.74711e+02 2.56300e+01 6.08512e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27543e+03 1.26408e+05 -6.05919e+03 -8.21609e+05 1.91323e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.09894e+01 -6.94315e+05 1.28068e+05 -5.66247e+05 -5.60116e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.03308e+02 -1.97496e+02 -1.18952e+02 3.00584e-06 Step Time 404500 809.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78118e+02 9.31910e+02 7.57541e+02 2.49762e+01 6.02409e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25459e+03 1.28649e+05 -6.06403e+03 -8.25127e+05 1.85538e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.31085e+01 -6.95683e+05 1.26540e+05 -5.69144e+05 -5.60073e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99688e+02 -1.97812e+02 9.39601e+01 2.38302e-06 Step Time 405000 810.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.99576e+02 9.51036e+02 7.69795e+02 2.36389e+01 5.94476e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24102e+03 1.27935e+05 -6.07471e+03 -8.23660e+05 1.99430e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.89941e+01 -6.94737e+05 1.26998e+05 -5.67739e+05 -5.59974e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00773e+02 -1.98508e+02 1.38430e+01 3.46049e-06 Step Time 405500 811.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.92718e+02 9.22622e+02 7.49011e+02 3.41182e+01 5.80873e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29753e+03 1.28559e+05 -6.07974e+03 -8.25680e+05 1.95605e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.39802e+01 -6.96193e+05 1.25488e+05 -5.70705e+05 -5.59844e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97198e+02 -1.98837e+02 2.57934e+01 2.49599e-06 Step Time 406000 812.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44188e+02 9.22282e+02 7.90705e+02 2.26323e+01 5.90049e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25493e+03 1.28399e+05 -6.07917e+03 -8.24047e+05 1.89839e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74695e+01 -6.94836e+05 1.26749e+05 -5.68086e+05 -5.59866e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00185e+02 -1.98799e+02 1.24339e+02 3.15303e-06 Step Time 406500 813.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75690e+02 9.09868e+02 7.51226e+02 2.27821e+01 5.64568e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20653e+03 1.27296e+05 -6.05858e+03 -8.23167e+05 1.93929e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.80418e+01 -6.95062e+05 1.27085e+05 -5.67977e+05 -5.60111e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00980e+02 -1.97456e+02 -1.60156e+02 2.34400e-06 Step Time 407000 814.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67920e+02 9.22415e+02 7.89608e+02 2.71495e+01 5.85433e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18618e+03 1.27621e+05 -6.04776e+03 -8.23013e+05 1.91709e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.94398e+01 -6.94565e+05 1.26107e+05 -5.68458e+05 -5.60302e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98664e+02 -1.96752e+02 -4.39706e+01 2.33463e-06 Step Time 407500 815.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.43236e+02 8.84937e+02 7.60715e+02 2.16196e+01 5.57141e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26428e+03 1.28437e+05 -6.04899e+03 -8.24172e+05 1.95142e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.04126e+02 -6.94896e+05 1.25909e+05 -5.68988e+05 -5.60204e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98195e+02 -1.96833e+02 -9.15169e+01 2.17363e-06 Step Time 408000 816.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.74411e+02 9.07925e+02 7.30851e+02 1.92531e+01 5.98489e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26308e+03 1.28280e+05 -6.06591e+03 -8.23962e+05 1.90329e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.74934e+01 -6.94873e+05 1.26493e+05 -5.68381e+05 -5.59954e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99577e+02 -1.97934e+02 -1.01942e+01 3.66567e-06 Step Time 408500 817.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.60746e+02 8.44372e+02 7.65972e+02 1.92987e+01 5.85603e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27043e+03 1.27547e+05 -6.06624e+03 -8.23283e+05 1.88491e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.26577e+01 -6.94998e+05 1.26780e+05 -5.68219e+05 -5.59984e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00257e+02 -1.97955e+02 -6.27834e+01 3.02878e-06 Step Time 409000 818.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.27128e+02 9.36812e+02 7.21495e+02 2.80613e+01 6.16499e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22428e+03 1.28947e+05 -6.06606e+03 -8.24951e+05 1.94768e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.15817e+01 -6.95206e+05 1.26003e+05 -5.69203e+05 -5.59948e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98418e+02 -1.97944e+02 4.82245e+01 2.49016e-06 Step Time 409500 819.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.42509e+02 9.41057e+02 7.58126e+02 2.68193e+01 5.84585e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23489e+03 1.28436e+05 -6.07293e+03 -8.25973e+05 1.93024e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58596e+01 -6.96725e+05 1.26815e+05 -5.69910e+05 -5.59893e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00341e+02 -1.98392e+02 -4.89607e+01 2.54189e-06 Step Time 410000 820.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64354e+02 9.34913e+02 7.45871e+02 2.80150e+01 5.70487e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19120e+03 1.27436e+05 -6.08078e+03 -8.22592e+05 1.93792e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.41202e+01 -6.94380e+05 1.26333e+05 -5.68047e+05 -5.59772e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99199e+02 -1.98905e+02 -6.74416e+01 2.58150e-06 Step Time 410500 821.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.80621e+02 8.89491e+02 7.38981e+02 2.41344e+01 5.54975e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.14043e+03 1.28161e+05 -6.06697e+03 -8.23877e+05 1.89888e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.37153e+01 -6.94972e+05 1.26784e+05 -5.68188e+05 -5.59903e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00268e+02 -1.98003e+02 -1.15278e+02 2.76827e-06 Step Time 411000 822.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.45938e+02 8.82523e+02 7.51582e+02 2.78517e+01 5.77945e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20589e+03 1.29504e+05 -6.05825e+03 -8.27312e+05 1.89763e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.97726e+01 -6.97097e+05 1.26091e+05 -5.71006e+05 -5.60003e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98626e+02 -1.97435e+02 2.96462e+01 2.02629e-06 Step Time 411500 823.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.54435e+02 9.06311e+02 7.38493e+02 2.17422e+01 5.74131e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20239e+03 1.29093e+05 -6.06985e+03 -8.24857e+05 1.89386e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.20051e+01 -6.94980e+05 1.25562e+05 -5.69419e+05 -5.59875e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97372e+02 -1.98191e+02 3.85790e+01 2.76909e-06 Step Time 412000 824.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.14342e+02 8.86221e+02 7.50356e+02 3.04154e+01 5.68211e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19258e+03 1.27606e+05 -6.07453e+03 -8.23166e+05 1.91401e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.51505e+01 -6.94783e+05 1.27037e+05 -5.67746e+05 -5.59844e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00867e+02 -1.98497e+02 2.80896e+00 3.58346e-06 Step Time 412500 825.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67958e+02 9.60112e+02 7.67216e+02 2.95419e+01 5.86181e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20363e+03 1.28606e+05 -6.07978e+03 -8.23156e+05 1.93720e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.65709e+01 -6.93700e+05 1.25904e+05 -5.67797e+05 -5.59743e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98182e+02 -1.98840e+02 2.06976e+02 3.03026e-06 Step Time 413000 826.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.47426e+02 8.85033e+02 7.62356e+02 2.74069e+01 5.77167e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28581e+03 1.27830e+05 -6.06647e+03 -8.24406e+05 2.00335e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.59894e+01 -6.95698e+05 1.26402e+05 -5.69296e+05 -5.59909e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99361e+02 -1.97971e+02 -7.46159e+01 3.01780e-06 Step Time 413500 827.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 2.97136e+02 9.95586e+02 7.53968e+02 2.53165e+01 5.73074e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26990e+03 1.29483e+05 -6.04950e+03 -8.27541e+05 1.91216e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.64530e+01 -6.97224e+05 1.26688e+05 -5.70536e+05 -5.60092e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00039e+02 -1.96866e+02 -3.34357e+01 2.68536e-06 Step Time 414000 828.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73102e+02 8.87022e+02 7.55296e+02 2.82700e+01 5.82856e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34300e+03 1.30038e+05 -6.07459e+03 -8.26361e+05 1.93758e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.27145e+01 -6.95418e+05 1.25775e+05 -5.69642e+05 -5.59725e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97878e+02 -1.98500e+02 1.69158e+02 2.73926e-06 Step Time 414500 829.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63812e+02 9.45570e+02 7.71225e+02 3.57583e+01 5.94112e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37713e+03 1.27680e+05 -6.06795e+03 -8.24416e+05 1.93351e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.37020e+01 -6.95699e+05 1.27100e+05 -5.68599e+05 -5.59837e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01016e+02 -1.98067e+02 -8.15376e+01 2.30345e-06 Step Time 415000 830.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 2.93465e+02 8.93249e+02 7.56019e+02 2.41353e+01 6.02165e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26549e+03 1.27763e+05 -6.06367e+03 -8.25035e+05 1.79438e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.01720e+01 -6.96647e+05 1.26145e+05 -5.70501e+05 -5.59863e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98755e+02 -1.97788e+02 -8.96232e+01 3.21964e-06 Step Time 415500 831.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 2.96545e+02 9.26276e+02 7.45019e+02 3.12417e+01 6.13246e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19708e+03 1.28907e+05 -6.06680e+03 -8.26318e+05 1.94984e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.93866e+01 -6.96648e+05 1.26861e+05 -5.69788e+05 -5.59837e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00449e+02 -1.97992e+02 3.52595e+01 3.30744e-06 Step Time 416000 832.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78073e+02 8.92198e+02 7.52432e+02 1.58164e+01 5.81748e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20748e+03 1.27643e+05 -6.07108e+03 -8.23730e+05 1.93411e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67320e+01 -6.95330e+05 1.26566e+05 -5.68764e+05 -5.59746e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99751e+02 -1.98271e+02 -8.05827e+01 2.89257e-06 Step Time 416500 833.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.88964e+02 8.76553e+02 7.49414e+02 2.66565e+01 5.62481e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21482e+03 1.28236e+05 -6.07051e+03 -8.25210e+05 1.91112e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.36493e+01 -6.96231e+05 1.26679e+05 -5.69552e+05 -5.59758e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00018e+02 -1.98234e+02 -1.40488e+02 2.99127e-06 Step Time 417000 834.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70395e+02 9.18917e+02 7.55966e+02 2.71653e+01 5.76218e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26764e+03 1.28871e+05 -6.07765e+03 -8.24549e+05 1.93958e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82293e+01 -6.94831e+05 1.25635e+05 -5.69196e+05 -5.59656e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97546e+02 -1.98700e+02 1.36308e+01 2.27429e-06 Step Time 417500 835.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.00027e+02 9.77444e+02 7.71526e+02 2.73083e+01 5.81668e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.18967e+03 1.28134e+05 -6.09950e+03 -8.25027e+05 1.94056e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.70740e+01 -6.96027e+05 1.27206e+05 -5.68820e+05 -5.59333e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01267e+02 -2.00130e+02 2.82443e+01 2.43588e-06 Step Time 418000 836.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.90724e+02 9.30262e+02 7.39470e+02 3.30599e+01 5.59474e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25985e+03 1.29867e+05 -6.09254e+03 -8.25900e+05 1.93967e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.98292e+01 -6.95193e+05 1.26867e+05 -5.68326e+05 -5.59405e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00464e+02 -1.99674e+02 1.69954e+02 2.90370e-06 Step Time 418500 837.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.43618e+02 9.80969e+02 7.58386e+02 2.67913e+01 5.88642e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19328e+03 1.29530e+05 -6.09035e+03 -8.24955e+05 1.87487e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74127e+01 -6.94682e+05 1.27276e+05 -5.67406e+05 -5.59438e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01431e+02 -1.99531e+02 2.04383e+02 2.50131e-06 Step Time 419000 838.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.65528e+02 9.23876e+02 7.71500e+02 2.65264e+01 5.88793e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19644e+03 1.27807e+05 -6.07462e+03 -8.22989e+05 1.82792e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.82082e+01 -6.94478e+05 1.26124e+05 -5.68354e+05 -5.59650e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98704e+02 -1.98503e+02 6.09317e+01 2.82739e-06 Step Time 419500 839.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.95557e+02 8.90244e+02 7.64370e+02 2.14639e+01 5.78009e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27261e+03 1.27196e+05 -6.06452e+03 -8.22179e+05 1.94408e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.22874e+01 -6.94109e+05 1.25942e+05 -5.68168e+05 -5.59803e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98272e+02 -1.97844e+02 -5.68431e+01 3.82242e-06 Step Time 420000 840.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.37540e+02 9.48035e+02 7.17945e+02 2.54558e+01 5.79636e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.20186e+03 1.28467e+05 -6.07563e+03 -8.24302e+05 1.90055e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.84315e+01 -6.95021e+05 1.28203e+05 -5.66818e+05 -5.59589e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.03627e+02 -1.98568e+02 5.30726e+01 2.45047e-06 Step Time 420500 841.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.92444e+02 9.40935e+02 7.33497e+02 2.23479e+01 6.12188e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25862e+03 1.28724e+05 -6.08687e+03 -8.25560e+05 1.95856e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.53098e+01 -6.95929e+05 1.28053e+05 -5.67876e+05 -5.59493e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.03272e+02 -1.99303e+02 1.60266e+02 2.86177e-06 Step Time 421000 842.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83676e+02 9.29778e+02 7.66933e+02 2.63658e+01 6.16531e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27277e+03 1.29127e+05 -6.08272e+03 -8.25728e+05 1.88671e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.80079e+01 -6.95723e+05 1.27431e+05 -5.68293e+05 -5.59510e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01799e+02 -1.99032e+02 1.59706e+02 2.82015e-06 Step Time 421500 843.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.19977e+02 8.56931e+02 7.55396e+02 1.98448e+01 5.91316e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29844e+03 1.28030e+05 -6.06812e+03 -8.25288e+05 1.84989e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.89358e+01 -6.96556e+05 1.26619e+05 -5.69937e+05 -5.59723e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99876e+02 -1.98078e+02 -4.76337e+01 2.80487e-06 Step Time 422000 844.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.41206e+02 8.89864e+02 7.65359e+02 3.47493e+01 5.72808e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25720e+03 1.28498e+05 -6.07914e+03 -8.24455e+05 1.95839e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.69965e+01 -6.95139e+05 1.26518e+05 -5.68621e+05 -5.59592e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99637e+02 -1.98798e+02 1.00872e+01 2.96459e-06 Step Time 422500 845.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.41346e+02 9.06284e+02 7.19917e+02 2.47211e+01 5.83645e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21711e+03 1.27578e+05 -6.08201e+03 -8.23798e+05 1.90143e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.90328e+01 -6.95518e+05 1.25996e+05 -5.69522e+05 -5.59494e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98401e+02 -1.98985e+02 -1.87418e+01 2.59868e-06 Step Time 423000 846.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.13347e+02 1.01667e+03 7.09577e+02 2.09135e+01 5.80357e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.17214e+03 1.27087e+05 -6.07483e+03 -8.23263e+05 1.84080e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.29283e+01 -6.95504e+05 1.26657e+05 -5.68848e+05 -5.59534e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99966e+02 -1.98516e+02 -1.74707e+02 2.11983e-06 Step Time 423500 847.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.33142e+02 9.30893e+02 7.57311e+02 2.66040e+01 6.22033e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21628e+03 1.28488e+05 -6.07575e+03 -8.25050e+05 1.86089e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.25521e+01 -6.95817e+05 1.27038e+05 -5.68779e+05 -5.59556e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00870e+02 -1.98576e+02 7.80535e+01 2.45337e-06 Step Time 424000 848.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.36958e+02 9.17982e+02 7.45087e+02 3.11139e+01 5.77955e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26946e+03 1.28071e+05 -6.07311e+03 -8.24122e+05 1.90331e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.97207e+01 -6.95252e+05 1.25722e+05 -5.69530e+05 -5.59593e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97751e+02 -1.98404e+02 1.09213e+01 2.31604e-06 Step Time 424500 849.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77995e+02 9.25057e+02 7.36918e+02 2.68908e+01 5.62137e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24200e+03 1.28178e+05 -6.06310e+03 -8.25561e+05 1.96014e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70935e+01 -6.96547e+05 1.26404e+05 -5.70144e+05 -5.59706e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99366e+02 -1.97750e+02 -1.22888e+02 2.11769e-06 Step Time 425000 850.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64715e+02 9.41285e+02 7.36829e+02 2.66660e+01 5.82621e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33437e+03 1.28141e+05 -6.06891e+03 -8.24597e+05 1.91433e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86521e+01 -6.95555e+05 1.26414e+05 -5.69141e+05 -5.59596e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99391e+02 -1.98130e+02 -6.63106e+01 2.43001e-06 Step Time 425500 851.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.84732e+02 9.27790e+02 7.55473e+02 1.96096e+01 6.12942e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23541e+03 1.28451e+05 -6.08025e+03 -8.23193e+05 1.90719e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.95132e+01 -6.93890e+05 1.27261e+05 -5.66628e+05 -5.59401e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01398e+02 -1.98870e+02 1.90034e+02 2.82636e-06 Step Time 426000 852.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.76099e+02 9.88188e+02 7.64545e+02 1.89170e+01 6.04479e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31466e+03 1.27687e+05 -6.06830e+03 -8.23024e+05 1.97647e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.41963e+01 -6.94277e+05 1.26074e+05 -5.68204e+05 -5.59598e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98585e+02 -1.98090e+02 5.16299e+01 2.73044e-06 Step Time 426500 853.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.28492e+02 9.05208e+02 7.76555e+02 2.99662e+01 5.73511e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30091e+03 1.28749e+05 -6.07209e+03 -8.24837e+05 1.94349e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.22600e+01 -6.95230e+05 1.27426e+05 -5.67804e+05 -5.59506e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01788e+02 -1.98337e+02 1.05438e+02 3.36594e-06 Step Time 427000 854.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.18393e+02 8.76687e+02 7.31072e+02 3.09210e+01 5.91266e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38356e+03 1.28037e+05 -6.06642e+03 -8.25122e+05 1.88473e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.46260e+01 -6.96160e+05 1.27181e+05 -5.68978e+05 -5.59566e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01208e+02 -1.97967e+02 -9.91255e+01 3.95126e-06 Step Time 427500 855.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.26875e+02 8.58715e+02 7.61196e+02 2.41665e+01 6.03888e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25595e+03 1.28763e+05 -6.06342e+03 -8.26513e+05 1.85578e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.50081e+01 -6.97053e+05 1.26454e+05 -5.70598e+05 -5.59667e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99486e+02 -1.97771e+02 2.05896e+01 2.31090e-06 Step Time 428000 856.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.23113e+02 8.75346e+02 7.48895e+02 3.33913e+01 6.23050e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37310e+03 1.29092e+05 -6.05302e+03 -8.26670e+05 1.86420e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.33609e+01 -6.96716e+05 1.26498e+05 -5.70218e+05 -5.59802e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99591e+02 -1.97094e+02 3.26763e+01 3.25110e-06 Step Time 428500 857.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.50477e+02 9.01606e+02 7.46603e+02 2.22912e+01 5.92894e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36759e+03 1.28523e+05 -6.06329e+03 -8.25951e+05 1.89610e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.01189e+01 -6.96553e+05 1.26424e+05 -5.70130e+05 -5.59629e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99413e+02 -1.97763e+02 -5.42884e+01 3.31662e-06 Step Time 429000 858.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.32959e+02 9.11882e+02 7.81421e+02 2.40851e+01 5.99679e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27876e+03 1.27375e+05 -6.06792e+03 -8.23294e+05 1.91572e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.89327e+01 -6.95074e+05 1.26174e+05 -5.68900e+05 -5.59550e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98822e+02 -1.98065e+02 -4.93935e+01 2.70368e-06 Step Time 429500 859.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 2.97034e+02 8.84791e+02 7.58790e+02 2.42058e+01 6.26710e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37687e+03 1.28879e+05 -6.05996e+03 -8.25745e+05 1.87899e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.45452e+01 -6.96014e+05 1.26992e+05 -5.69022e+05 -5.59639e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00759e+02 -1.97546e+02 4.73263e+01 2.83537e-06 Step Time 430000 860.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63286e+02 9.22634e+02 7.61167e+02 2.61303e+01 6.25158e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37379e+03 1.27197e+05 -6.06951e+03 -8.22039e+05 1.96288e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.91768e+01 -6.93807e+05 1.27422e+05 -5.66385e+05 -5.59510e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01778e+02 -1.98169e+02 -4.32085e+00 3.98567e-06 Step Time 430500 861.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.65225e+02 9.13439e+02 7.58240e+02 2.38344e+01 5.82844e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29064e+03 1.27100e+05 -6.08578e+03 -8.22770e+05 1.95100e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.78620e+01 -6.94793e+05 1.26987e+05 -5.67806e+05 -5.59314e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00748e+02 -1.99232e+02 -6.06328e+01 3.06095e-06 Step Time 431000 862.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.10677e+02 9.79359e+02 7.51383e+02 3.02906e+01 5.86133e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28575e+03 1.29423e+05 -6.09657e+03 -8.24839e+05 1.86117e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84609e+01 -6.94640e+05 1.27679e+05 -5.66960e+05 -5.59103e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02388e+02 -1.99938e+02 2.27970e+02 4.44665e-06 Step Time 431500 863.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.12668e+02 9.14873e+02 7.45489e+02 2.20936e+01 5.69983e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25690e+03 1.27371e+05 -6.07767e+03 -8.23242e+05 1.92432e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.58418e+01 -6.95117e+05 1.26534e+05 -5.68583e+05 -5.59344e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99675e+02 -1.98702e+02 -1.01390e+02 2.48363e-06 Step Time 432000 864.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.28586e+02 9.64411e+02 7.64125e+02 2.90315e+01 6.00391e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26999e+03 1.27977e+05 -6.07165e+03 -8.24234e+05 1.90882e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71990e+01 -6.95396e+05 1.26158e+05 -5.69238e+05 -5.59419e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98785e+02 -1.98309e+02 -4.18072e+00 2.11092e-06 Step Time 432500 865.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.01585e+02 9.54333e+02 7.70953e+02 3.87331e+01 5.94039e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23755e+03 1.28882e+05 -6.08207e+03 -8.24427e+05 1.91130e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.74892e+01 -6.94641e+05 1.27079e+05 -5.67562e+05 -5.59300e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00966e+02 -1.98989e+02 1.86890e+02 2.01516e-06 Step Time 433000 866.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.00533e+02 9.27599e+02 7.68098e+02 2.04270e+01 6.00485e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31802e+03 1.27458e+05 -6.07976e+03 -8.22557e+05 1.98234e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.41211e+01 -6.94167e+05 1.27176e+05 -5.66991e+05 -5.59276e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01196e+02 -1.98838e+02 -2.40286e+01 3.04005e-06 Step Time 433500 867.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.11300e+02 8.86092e+02 7.97248e+02 2.66459e+01 5.62829e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26422e+03 1.27811e+05 -6.08718e+03 -8.23172e+05 1.98333e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.79873e+01 -6.94438e+05 1.26712e+05 -5.67726e+05 -5.59170e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00096e+02 -1.99323e+02 2.31058e+01 2.59615e-06 Step Time 434000 868.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.48305e+02 8.69425e+02 7.47003e+02 2.19356e+01 6.13935e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29742e+03 1.29214e+05 -6.09339e+03 -8.26646e+05 1.97597e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.97788e+01 -6.96572e+05 1.26582e+05 -5.69990e+05 -5.59081e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99788e+02 -1.99730e+02 1.82552e+02 2.83946e-06 Step Time 434500 869.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.57928e+02 9.49546e+02 7.97204e+02 3.32695e+01 5.89711e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27028e+03 1.27679e+05 -6.08173e+03 -8.25125e+05 1.95375e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.32642e+01 -6.96503e+05 1.26349e+05 -5.70154e+05 -5.59202e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99237e+02 -1.98967e+02 -9.74511e+01 2.43671e-06 Step Time 435000 870.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.16345e+02 8.98885e+02 7.56563e+02 2.00133e+01 5.98048e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31308e+03 1.28245e+05 -6.08950e+03 -8.23769e+05 1.92866e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82920e+01 -6.94713e+05 1.27335e+05 -5.67378e+05 -5.59127e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01572e+02 -1.99475e+02 1.06625e+02 2.66729e-06 Step Time 435500 871.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.29765e+02 9.02225e+02 7.50370e+02 2.04581e+01 5.94766e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36044e+03 1.28600e+05 -6.08412e+03 -8.25504e+05 1.86145e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.87325e+01 -6.96100e+05 1.26110e+05 -5.69990e+05 -5.59150e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98671e+02 -1.99123e+02 2.37969e+01 2.63663e-06 Step Time 436000 872.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.55260e+02 9.07149e+02 7.56237e+02 2.20783e+01 6.04499e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32814e+03 1.28271e+05 -6.08483e+03 -8.25028e+05 1.87862e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84178e+01 -6.95921e+05 1.27410e+05 -5.68511e+05 -5.59162e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01751e+02 -1.99170e+02 1.31883e+01 2.91179e-06 Step Time 436500 873.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.69060e+02 8.97294e+02 7.74781e+02 3.55530e+01 5.65562e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25752e+03 1.28287e+05 -6.07393e+03 -8.24561e+05 1.89937e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.00742e+01 -6.95479e+05 1.27258e+05 -5.68221e+05 -5.59330e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01390e+02 -1.98458e+02 5.36996e+01 2.79196e-06 Step Time 437000 874.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.57181e+02 8.49325e+02 7.61334e+02 2.69853e+01 5.99612e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29095e+03 1.27515e+05 -6.07865e+03 -8.23790e+05 1.90441e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.96924e+01 -6.95494e+05 1.27213e+05 -5.68281e+05 -5.59286e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01282e+02 -1.98766e+02 -3.29890e+01 2.35963e-06 Step Time 437500 875.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.40853e+02 9.53560e+02 7.50073e+02 2.60973e+01 5.91941e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34141e+03 1.26782e+05 -6.06747e+03 -8.21737e+05 1.86413e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.02737e+01 -6.94094e+05 1.26592e+05 -5.67502e+05 -5.59339e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99812e+02 -1.98036e+02 -8.85540e+01 3.10660e-06 Step Time 438000 876.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.32247e+02 8.43437e+02 7.40123e+02 2.41025e+01 5.86942e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30016e+03 1.28002e+05 -6.06503e+03 -8.24216e+05 1.93847e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.93715e+01 -6.95444e+05 1.25731e+05 -5.69713e+05 -5.59405e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97774e+02 -1.97877e+02 -9.78679e+01 3.24592e-06 Step Time 438500 877.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.55090e+02 9.21581e+02 7.47353e+02 2.31398e+01 5.89723e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32272e+03 1.28283e+05 -6.06996e+03 -8.24313e+05 1.92268e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.35590e+01 -6.95144e+05 1.27338e+05 -5.67806e+05 -5.59334e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01580e+02 -1.98198e+02 5.53822e+01 2.79189e-06 Step Time 439000 878.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.56944e+02 8.66014e+02 7.19175e+02 2.06694e+01 5.84711e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33047e+03 1.27758e+05 -6.04633e+03 -8.22949e+05 1.94754e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.28391e+01 -6.94339e+05 1.26239e+05 -5.68099e+05 -5.59613e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98977e+02 -1.96660e+02 -5.80000e+01 3.16454e-06 Step Time 439500 879.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.23886e+02 8.92325e+02 7.49242e+02 2.94213e+01 5.78758e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30848e+03 1.28289e+05 -6.06539e+03 -8.23656e+05 1.89919e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57719e+01 -6.94585e+05 1.27134e+05 -5.67451e+05 -5.59344e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01095e+02 -1.97900e+02 7.51888e+01 3.87973e-06 Step Time 440000 880.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.19453e+02 9.43643e+02 7.29660e+02 3.45115e+01 5.78049e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33406e+03 1.28039e+05 -6.06935e+03 -8.24729e+05 1.89846e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.70264e+01 -6.95734e+05 1.26462e+05 -5.69272e+05 -5.59292e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99505e+02 -1.98158e+02 -3.05392e+00 2.58182e-06 Step Time 440500 881.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71689e+02 1.00363e+03 7.58666e+02 2.38023e+01 6.04743e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35362e+03 1.27725e+05 -6.06391e+03 -8.22476e+05 1.90190e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.81384e+01 -6.93709e+05 1.27368e+05 -5.66341e+05 -5.59374e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01649e+02 -1.97803e+02 6.94673e+01 2.74793e-06 Step Time 441000 882.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.93813e+02 8.78267e+02 7.59673e+02 3.35938e+01 5.89008e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30614e+03 1.28083e+05 -6.06620e+03 -8.22407e+05 1.88990e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.90285e+01 -6.93461e+05 1.27738e+05 -5.65722e+05 -5.59327e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02527e+02 -1.97953e+02 7.43884e+01 3.01392e-06 Step Time 441500 883.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.58132e+02 9.69112e+02 7.25729e+02 2.84568e+01 5.74675e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31747e+03 1.27254e+05 -6.07797e+03 -8.22787e+05 1.92824e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.89964e+01 -6.94630e+05 1.26619e+05 -5.68011e+05 -5.59101e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99877e+02 -1.98721e+02 -1.03220e+02 2.30870e-06 Step Time 442000 884.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.95768e+02 9.24058e+02 7.34295e+02 2.45858e+01 6.03305e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28966e+03 1.27212e+05 -6.07471e+03 -8.22302e+05 1.93956e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.00591e+01 -6.94174e+05 1.26616e+05 -5.67557e+05 -5.59212e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99870e+02 -1.98508e+02 7.78885e-01 2.68113e-06 Step Time 442500 885.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63131e+02 9.80705e+02 7.65317e+02 3.24240e+01 6.07561e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30081e+03 1.26861e+05 -6.07539e+03 -8.21584e+05 1.89224e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.01491e+01 -6.93786e+05 1.26611e+05 -5.67176e+05 -5.59141e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99856e+02 -1.98553e+02 -7.06388e+01 5.01027e-06 Step Time 443000 886.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.06705e+02 9.95466e+02 7.64398e+02 2.52854e+01 5.86764e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37255e+03 1.27065e+05 -6.07028e+03 -8.23948e+05 1.91451e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.85914e+01 -6.95919e+05 1.26139e+05 -5.69780e+05 -5.59210e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98740e+02 -1.98219e+02 -1.17654e+02 2.07581e-06 Step Time 443500 887.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.34379e+02 8.62344e+02 8.05171e+02 3.25598e+01 5.81961e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29635e+03 1.26188e+05 -6.06028e+03 -8.21567e+05 1.91118e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.14817e+01 -6.94533e+05 1.26728e+05 -5.67805e+05 -5.59347e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00134e+02 -1.97567e+02 -1.77516e+02 2.87584e-06 Step Time 444000 888.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.95074e+02 8.95016e+02 7.51860e+02 2.77298e+01 5.78269e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29741e+03 1.28563e+05 -6.08035e+03 -8.25681e+05 1.86492e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.28402e+01 -6.96325e+05 1.26448e+05 -5.69878e+05 -5.59026e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99470e+02 -1.98877e+02 1.72810e+01 2.51070e-06 Step Time 444500 889.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.68000e+02 9.23596e+02 7.70906e+02 3.67746e+01 5.73068e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.19013e+03 1.29674e+05 -6.09132e+03 -8.26132e+05 1.92783e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.29697e+01 -6.95696e+05 1.27195e+05 -5.68501e+05 -5.58940e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01241e+02 -1.99594e+02 1.79119e+02 1.99573e-06 Step Time 445000 890.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.35921e+02 8.84682e+02 7.53808e+02 3.41659e+01 6.02137e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29249e+03 1.26647e+05 -6.08739e+03 -8.22924e+05 1.93135e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.79555e+01 -6.95442e+05 1.27401e+05 -5.68040e+05 -5.58954e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01729e+02 -1.99337e+02 -8.50986e+01 2.24782e-06 Step Time 445500 891.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.89767e+02 1.03294e+03 7.57136e+02 2.76606e+01 5.63721e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33071e+03 1.26858e+05 -6.06733e+03 -8.21359e+05 1.91325e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.85708e+01 -6.93464e+05 1.26323e+05 -5.67141e+05 -5.59208e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99175e+02 -1.98026e+02 -1.57970e+02 2.65892e-06 Step Time 446000 892.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.92221e+02 9.19179e+02 7.47024e+02 2.34065e+01 5.49115e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26456e+03 1.27799e+05 -6.06015e+03 -8.23489e+05 1.88247e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.52807e+01 -6.94906e+05 1.26875e+05 -5.68032e+05 -5.59330e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00482e+02 -1.97558e+02 -1.30481e+01 2.35230e-06 Step Time 446500 893.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.84321e+02 9.07252e+02 7.66319e+02 3.15090e+01 5.80917e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25912e+03 1.27910e+05 -6.06604e+03 -8.24240e+05 1.92618e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.78382e+01 -6.95453e+05 1.26901e+05 -5.68551e+05 -5.59230e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00545e+02 -1.97943e+02 -8.44292e+01 4.01440e-06 Step Time 447000 894.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71151e+02 8.77066e+02 7.80189e+02 4.86247e+01 5.81586e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34232e+03 1.28470e+05 -6.07282e+03 -8.24694e+05 1.97707e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.90308e+01 -6.95239e+05 1.27248e+05 -5.67991e+05 -5.59143e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01367e+02 -1.98385e+02 4.53884e+00 2.47920e-06 Step Time 447500 895.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.44209e+02 9.63573e+02 7.36069e+02 2.42002e+01 5.71920e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35908e+03 1.29462e+05 -6.06467e+03 -8.25475e+05 1.95062e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.39030e+01 -6.95033e+05 1.26021e+05 -5.69013e+05 -5.59224e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98459e+02 -1.97853e+02 9.37535e+01 2.40666e-06 Step Time 448000 896.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.35337e+02 9.69964e+02 7.94042e+02 3.11817e+01 6.10877e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37962e+03 1.27223e+05 -6.06392e+03 -8.23450e+05 1.91371e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.23495e+01 -6.95164e+05 1.26924e+05 -5.68240e+05 -5.59212e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00600e+02 -1.97805e+02 -1.14805e+02 2.90000e-06 Step Time 448500 897.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.54114e+02 8.65234e+02 7.56804e+02 3.61333e+01 5.89251e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38781e+03 1.27255e+05 -6.07327e+03 -8.23821e+05 1.91128e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.25407e+01 -6.95656e+05 1.26231e+05 -5.69426e+05 -5.59079e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98957e+02 -1.98414e+02 -1.54607e+02 3.07291e-06 Step Time 449000 898.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.95758e+02 8.75441e+02 7.77079e+02 2.23923e+01 5.75032e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38026e+03 1.28403e+05 -6.07326e+03 -8.23616e+05 1.85881e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.45030e+01 -6.94337e+05 1.26392e+05 -5.67944e+05 -5.59066e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99339e+02 -1.98414e+02 6.35753e+01 2.66293e-06 Step Time 449500 899.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.46034e+02 9.93582e+02 8.25260e+02 2.57798e+01 5.85557e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38246e+03 1.27511e+05 -6.07165e+03 -8.22481e+05 1.94281e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.98344e+01 -6.93860e+05 1.26415e+05 -5.67445e+05 -5.59039e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99394e+02 -1.98308e+02 -3.14123e+01 2.66532e-06 Step Time 450000 900.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.82371e+02 8.78627e+02 7.69919e+02 3.05511e+01 5.70912e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35185e+03 1.28305e+05 -6.06989e+03 -8.23762e+05 1.90654e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.53937e+01 -6.94540e+05 1.26767e+05 -5.67773e+05 -5.59049e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00226e+02 -1.98194e+02 4.48482e+01 3.17823e-06 Step Time 450500 901.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.94647e+02 9.55802e+02 7.78886e+02 2.66896e+01 5.77964e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38061e+03 1.27125e+05 -6.06831e+03 -8.23147e+05 1.96633e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.85795e+01 -6.94921e+05 1.26599e+05 -5.68322e+05 -5.59051e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99829e+02 -1.98090e+02 -1.29448e+02 2.84309e-06 Step Time 451000 902.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.34551e+02 9.27913e+02 7.53101e+02 1.80807e+01 5.94404e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.42308e+03 1.27939e+05 -6.06845e+03 -8.22803e+05 1.92460e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.53057e+01 -6.93882e+05 1.27011e+05 -5.66870e+05 -5.59069e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00805e+02 -1.98100e+02 -2.15747e+01 2.88974e-06 Step Time 451500 903.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.72845e+02 9.39773e+02 7.48575e+02 2.02177e+01 5.84249e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30938e+03 1.29236e+05 -6.08014e+03 -8.26328e+05 1.91448e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79699e+01 -6.96215e+05 1.26990e+05 -5.69224e+05 -5.58914e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00756e+02 -1.98863e+02 1.20472e+02 3.47646e-06 Step Time 452000 904.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.96665e+02 8.98756e+02 7.66141e+02 2.60780e+01 6.12381e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.46281e+03 1.28548e+05 -6.06873e+03 -8.24857e+05 1.90928e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.71005e+01 -6.95219e+05 1.26473e+05 -5.68746e+05 -5.59025e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99529e+02 -1.98118e+02 1.14382e+02 2.57778e-06 Step Time 452500 905.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.89265e+02 9.89758e+02 8.42385e+02 3.77200e+01 5.88873e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33169e+03 1.27227e+05 -6.08015e+03 -8.23421e+05 1.88077e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77790e+01 -6.95147e+05 1.27000e+05 -5.68146e+05 -5.58864e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00780e+02 -1.98864e+02 -8.98656e+01 1.91270e-06 Step Time 453000 906.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.35950e+02 9.25183e+02 7.69974e+02 3.13923e+01 5.60047e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35530e+03 1.28538e+05 -6.07273e+03 -8.26155e+05 1.91008e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.17925e+01 -6.96730e+05 1.27726e+05 -5.69004e+05 -5.58950e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02499e+02 -1.98379e+02 -6.93549e+01 2.76244e-06 Step Time 453500 907.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.48669e+02 1.01543e+03 7.20524e+02 2.44523e+01 5.85868e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39296e+03 1.28283e+05 -6.07820e+03 -8.24574e+05 1.91656e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.67265e+01 -6.95288e+05 1.26693e+05 -5.68595e+05 -5.58838e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00051e+02 -1.98736e+02 8.80924e+00 2.60930e-06 Step Time 454000 908.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85602e+02 9.46790e+02 7.03607e+02 2.35151e+01 5.40020e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30665e+03 1.28959e+05 -6.07182e+03 -8.26494e+05 1.86245e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.41703e+01 -6.96764e+05 1.26759e+05 -5.70005e+05 -5.58937e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00207e+02 -1.98320e+02 -6.10852e+01 2.87983e-06 Step Time 454500 909.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.48996e+02 9.14964e+02 7.49926e+02 3.34186e+01 5.65197e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34119e+03 1.29146e+05 -6.08236e+03 -8.27117e+05 1.94833e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.76826e+01 -6.97094e+05 1.27336e+05 -5.69758e+05 -5.58816e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01574e+02 -1.99008e+02 9.47421e+01 3.25722e-06 Step Time 455000 910.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.24128e+02 9.15598e+02 7.46656e+02 2.65257e+01 5.91294e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39115e+03 1.26589e+05 -6.08478e+03 -8.22478e+05 1.92283e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.81306e+01 -6.94978e+05 1.26256e+05 -5.68722e+05 -5.58797e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99016e+02 -1.99167e+02 -7.09582e+01 2.82597e-06 Step Time 455500 911.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.39261e+02 8.79693e+02 7.24884e+02 2.02870e+01 5.86477e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.42935e+03 1.27624e+05 -6.08505e+03 -8.25839e+05 1.86723e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.01606e+01 -6.97383e+05 1.26762e+05 -5.70621e+05 -5.58795e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00215e+02 -1.99184e+02 -1.00297e+02 3.43291e-06 Step Time 456000 912.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85595e+02 9.17850e+02 7.59214e+02 2.61020e+01 5.64258e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37426e+03 1.28430e+05 -6.08469e+03 -8.27160e+05 1.92925e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.23271e+01 -6.97767e+05 1.27427e+05 -5.70340e+05 -5.58735e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01789e+02 -1.99161e+02 -1.44129e+02 2.25477e-06 Step Time 456500 913.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.79018e+02 9.22864e+02 7.46442e+02 2.59702e+01 5.65038e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36050e+03 1.28250e+05 -6.09066e+03 -8.23277e+05 1.94322e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.89023e+01 -6.94096e+05 1.26986e+05 -5.67110e+05 -5.58587e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00746e+02 -1.99551e+02 -1.00089e+01 2.94897e-06 Step Time 457000 914.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.28989e+02 8.78058e+02 7.42970e+02 2.04351e+01 6.15369e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33268e+03 1.26904e+05 -6.09001e+03 -8.21718e+05 1.89963e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.17671e+01 -6.93903e+05 1.26603e+05 -5.67300e+05 -5.58670e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99838e+02 -1.99508e+02 -1.31341e+01 2.32529e-06 Step Time 457500 915.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.59302e+02 8.86778e+02 7.21223e+02 2.29765e+01 5.48023e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33660e+03 1.29941e+05 -6.10970e+03 -8.26630e+05 1.86552e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51728e+01 -6.95993e+05 1.27477e+05 -5.68516e+05 -5.58386e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01909e+02 -2.00799e+02 2.17315e+02 3.31284e-06 Step Time 458000 916.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.65376e+02 1.00586e+03 7.39260e+02 2.58009e+01 5.62593e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31654e+03 1.27784e+05 -6.10363e+03 -8.24736e+05 1.89750e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.63851e+01 -6.96057e+05 1.26863e+05 -5.69194e+05 -5.58430e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00455e+02 -2.00401e+02 -1.31811e+01 3.22538e-06 Step Time 458500 917.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.67914e+02 8.88253e+02 7.68894e+02 2.07148e+01 5.83820e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36088e+03 1.28529e+05 -6.11142e+03 -8.25164e+05 1.91789e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.53087e+01 -6.95782e+05 1.27003e+05 -5.68779e+05 -5.58332e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00787e+02 -2.00913e+02 1.29592e+02 3.38723e-06 Step Time 459000 918.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71270e+02 9.22777e+02 7.07808e+02 2.50440e+01 5.75395e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28474e+03 1.27837e+05 -6.09120e+03 -8.25590e+05 1.89188e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.26803e+01 -6.96982e+05 1.26138e+05 -5.70844e+05 -5.58586e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98738e+02 -1.99586e+02 -9.46447e+01 2.63319e-06 Step Time 459500 919.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78643e+02 8.73612e+02 7.70807e+02 2.17668e+01 6.16058e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26522e+03 1.29659e+05 -6.09598e+03 -8.27747e+05 1.85237e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.10427e+01 -6.97334e+05 1.27323e+05 -5.70012e+05 -5.58551e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01542e+02 -1.99900e+02 2.31892e+02 2.62557e-06 Step Time 460000 920.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.04222e+02 9.01170e+02 7.67648e+02 2.28926e+01 5.89489e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24451e+03 1.29013e+05 -6.09794e+03 -8.25359e+05 1.88510e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.21342e+01 -6.95557e+05 1.27035e+05 -5.68522e+05 -5.58386e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00862e+02 -2.00028e+02 1.42389e+02 3.74547e-06 Step Time 460500 921.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51619e+02 9.77128e+02 7.65896e+02 2.94153e+01 5.62162e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35434e+03 1.28698e+05 -6.07761e+03 -8.24646e+05 1.89325e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.93471e+01 -6.95033e+05 1.27190e+05 -5.67843e+05 -5.58697e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01228e+02 -1.98697e+02 3.67494e+01 2.78553e-06 Step Time 461000 922.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.32415e+02 9.49160e+02 7.73241e+02 2.64854e+01 5.80465e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33704e+03 1.28314e+05 -6.07238e+03 -8.22352e+05 1.88910e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.12412e+01 -6.93141e+05 1.26196e+05 -5.66945e+05 -5.58840e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98875e+02 -1.98356e+02 9.84142e+01 2.59950e-06 Step Time 461500 923.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.17092e+02 8.72168e+02 7.33490e+02 2.28665e+01 6.04599e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38153e+03 1.29255e+05 -6.08165e+03 -8.25668e+05 1.88011e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.12990e+01 -6.95511e+05 1.26834e+05 -5.68677e+05 -5.58655e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00385e+02 -1.98962e+02 1.79635e+02 2.68112e-06 Step Time 462000 924.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85819e+02 8.84685e+02 7.56776e+02 2.42708e+01 5.82063e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31225e+03 1.28019e+05 -6.08339e+03 -8.24214e+05 1.83778e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81928e+01 -6.95426e+05 1.25126e+05 -5.70300e+05 -5.58649e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96341e+02 -1.99075e+02 -4.11561e+01 2.55813e-06 Step Time 462500 925.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.49661e+02 9.73213e+02 7.56291e+02 2.42044e+01 6.01670e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33835e+03 1.28357e+05 -6.09217e+03 -8.25471e+05 1.86168e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.79913e+01 -6.96213e+05 1.25729e+05 -5.70484e+05 -5.58477e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97769e+02 -1.99650e+02 5.63811e+01 2.56639e-06 Step Time 463000 926.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.54131e+02 9.19224e+02 8.06753e+02 2.71176e+01 5.99762e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33120e+03 1.28460e+05 -6.08815e+03 -8.25913e+05 1.93755e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.32502e+01 -6.96492e+05 1.27000e+05 -5.69492e+05 -5.58542e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00779e+02 -1.99387e+02 -3.05480e+01 2.64108e-06 Step Time 463500 927.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.55848e+02 9.61771e+02 7.55641e+02 3.26587e+01 5.92581e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.27813e+03 1.28282e+05 -6.07517e+03 -8.24330e+05 1.96037e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.63605e+01 -6.95110e+05 1.26428e+05 -5.68681e+05 -5.58754e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99425e+02 -1.98538e+02 3.80963e+01 2.31141e-06 Step Time 464000 928.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 2.86201e+02 8.69962e+02 7.46875e+02 2.49806e+01 5.74869e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28863e+03 1.28921e+05 -6.07446e+03 -8.25573e+05 1.94550e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.83679e+01 -6.95911e+05 1.26455e+05 -5.69456e+05 -5.58723e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99488e+02 -1.98492e+02 2.74257e+01 2.43970e-06 Step Time 464500 929.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.65223e+02 9.00646e+02 7.66754e+02 2.75627e+01 5.77516e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28654e+03 1.28078e+05 -6.08275e+03 -8.25268e+05 1.88223e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.65490e+01 -6.96410e+05 1.25894e+05 -5.70516e+05 -5.58620e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98160e+02 -1.99034e+02 -9.86031e+01 1.78022e-06 Step Time 465000 930.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.17692e+02 9.75485e+02 7.81104e+02 2.68787e+01 6.07304e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.40507e+03 1.27992e+05 -6.08424e+03 -8.23859e+05 1.87519e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.28758e+01 -6.94869e+05 1.26461e+05 -5.68408e+05 -5.58541e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99503e+02 -1.99131e+02 6.06351e+01 2.78615e-06 Step Time 465500 931.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70319e+02 8.54559e+02 7.70205e+02 2.10047e+01 5.64791e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31548e+03 1.28493e+05 -6.08419e+03 -8.24532e+05 1.88181e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.99711e+01 -6.95275e+05 1.26713e+05 -5.68562e+05 -5.58583e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00099e+02 -1.99127e+02 1.13141e+01 2.82691e-06 Step Time 466000 932.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 2.85725e+02 1.01169e+03 7.13521e+02 2.19175e+01 5.85339e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30508e+03 1.28794e+05 -6.08022e+03 -8.25408e+05 1.87636e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.02551e+01 -6.95815e+05 1.25576e+05 -5.70239e+05 -5.58606e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97406e+02 -1.98868e+02 4.99079e+01 3.70216e-06 Step Time 466500 933.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51540e+02 8.58857e+02 7.45487e+02 2.74686e+01 6.00226e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31627e+03 1.26440e+05 -6.07400e+03 -8.22589e+05 1.88447e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.42673e+01 -6.95345e+05 1.27121e+05 -5.68224e+05 -5.58692e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01066e+02 -1.98462e+02 -1.53812e+02 2.72418e-06 Step Time 467000 934.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.60057e+02 9.26064e+02 7.47404e+02 2.82795e+01 5.61283e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.21927e+03 1.29614e+05 -6.09012e+03 -8.26329e+05 1.92343e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.07895e+01 -6.95959e+05 1.25990e+05 -5.69968e+05 -5.58467e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98387e+02 -1.99515e+02 1.34474e+02 2.83936e-06 Step Time 467500 935.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62605e+02 9.01256e+02 7.43081e+02 3.07120e+01 5.73296e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32221e+03 1.28007e+05 -6.08632e+03 -8.24194e+05 1.88623e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.74611e+01 -6.95377e+05 1.27030e+05 -5.68347e+05 -5.58450e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00850e+02 -1.99267e+02 3.44280e+01 3.05811e-06 Step Time 468000 936.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.73514e+02 9.29981e+02 7.58486e+02 2.01057e+01 5.76548e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39908e+03 1.28333e+05 -6.08987e+03 -8.24975e+05 1.93801e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.70164e+01 -6.95659e+05 1.26616e+05 -5.69043e+05 -5.58441e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99870e+02 -1.99499e+02 4.52822e+01 3.23982e-06 Step Time 468500 937.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.69855e+02 9.44039e+02 7.12021e+02 1.93659e+01 5.61857e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34035e+03 1.28278e+05 -6.07730e+03 -8.24234e+05 1.85292e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.09491e+01 -6.95152e+05 1.26483e+05 -5.68669e+05 -5.58621e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99554e+02 -1.98677e+02 -3.27938e+01 2.49182e-06 Step Time 469000 938.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.11721e+02 8.39300e+02 7.51075e+02 2.11279e+01 5.91885e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38096e+03 1.25428e+05 -6.09332e+03 -8.21423e+05 1.88421e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.03197e+01 -6.95128e+05 1.27100e+05 -5.68028e+05 -5.58390e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01016e+02 -1.99725e+02 -1.51805e+02 2.50236e-06 Step Time 469500 939.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.19640e+02 8.93126e+02 7.49903e+02 2.30833e+01 5.86901e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33948e+03 1.28178e+05 -6.07936e+03 -8.24197e+05 1.96706e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.16050e+01 -6.95027e+05 1.26853e+05 -5.68174e+05 -5.58525e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00431e+02 -1.98812e+02 7.73836e+01 3.13755e-06 Step Time 470000 940.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.50315e+02 8.87743e+02 7.77022e+02 2.61148e+01 5.83767e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34238e+03 1.29527e+05 -6.08256e+03 -8.25568e+05 1.89247e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.96792e+01 -6.95174e+05 1.26787e+05 -5.68387e+05 -5.58480e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00274e+02 -1.99021e+02 1.59453e+02 2.70227e-06 Step Time 470500 941.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.61043e+02 9.28626e+02 7.20638e+02 1.89916e+01 5.62702e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31328e+03 1.27187e+05 -6.07618e+03 -8.23189e+05 1.95118e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.12545e+01 -6.95161e+05 1.26215e+05 -5.68946e+05 -5.58606e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98918e+02 -1.98604e+02 -1.52388e+02 2.42320e-06 Step Time 471000 942.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.49486e+02 9.26418e+02 7.10209e+02 2.62090e+01 5.99667e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33128e+03 1.28531e+05 -6.07202e+03 -8.25258e+05 1.94527e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.90287e+01 -6.95841e+05 1.27306e+05 -5.68535e+05 -5.58596e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01504e+02 -1.98332e+02 1.44242e+01 2.42655e-06 Step Time 471500 943.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.20169e+02 9.30857e+02 7.41079e+02 2.24771e+01 6.01680e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29024e+03 1.28408e+05 -6.06421e+03 -8.24184e+05 1.85449e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.54141e+01 -6.95004e+05 1.26758e+05 -5.68245e+05 -5.58729e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00206e+02 -1.97823e+02 6.04768e+00 2.81830e-06 Step Time 472000 944.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.57956e+02 8.44841e+02 6.59522e+02 1.62876e+01 5.55291e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25066e+03 1.27431e+05 -6.05539e+03 -8.23092e+05 1.92241e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.23272e+01 -6.95037e+05 1.25504e+05 -5.69533e+05 -5.58815e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97235e+02 -1.97249e+02 -1.81501e+02 2.38591e-06 Step Time 472500 945.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75629e+02 9.10494e+02 7.63256e+02 3.23554e+01 5.66489e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30114e+03 1.28873e+05 -6.06012e+03 -8.25015e+05 1.95997e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.30041e+01 -6.95220e+05 1.25934e+05 -5.69286e+05 -5.58727e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98254e+02 -1.97557e+02 9.24169e+01 2.51713e-06 Step Time 473000 946.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.47903e+02 9.69274e+02 7.82327e+02 3.55311e+01 5.71073e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.40075e+03 1.27400e+05 -6.04800e+03 -8.22737e+05 1.99177e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.15663e+01 -6.94194e+05 1.27816e+05 -5.66378e+05 -5.58921e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02710e+02 -1.96768e+02 -6.13990e+01 3.28545e-06 Step Time 473500 947.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.86690e+02 8.31862e+02 7.83795e+02 2.53183e+01 5.63381e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.40580e+03 1.28410e+05 -6.06244e+03 -8.23520e+05 1.95963e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.38000e+01 -6.94142e+05 1.26722e+05 -5.67420e+05 -5.58712e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00121e+02 -1.97708e+02 3.05497e+01 2.92454e-06 Step Time 474000 948.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.84164e+02 8.83214e+02 7.45336e+02 2.41066e+01 5.65998e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33012e+03 1.28050e+05 -6.07758e+03 -8.22798e+05 1.92608e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.03002e+01 -6.93886e+05 1.25708e+05 -5.68178e+05 -5.58482e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97720e+02 -1.98695e+02 7.36488e+01 2.73456e-06 Step Time 474500 949.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.23621e+02 9.32100e+02 7.06069e+02 3.25673e+01 5.68482e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23840e+03 1.28673e+05 -6.06952e+03 -8.23353e+05 1.91326e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.02597e+01 -6.93865e+05 1.26622e+05 -5.67243e+05 -5.58592e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99884e+02 -1.98169e+02 1.20531e+02 2.72261e-06 Step Time 475000 950.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.76071e+02 9.06719e+02 7.52311e+02 2.47438e+01 5.64906e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32768e+03 1.27631e+05 -6.08010e+03 -8.22676e+05 1.90374e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.20717e+01 -6.94177e+05 1.25907e+05 -5.68270e+05 -5.58400e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98190e+02 -1.98860e+02 -2.74635e+01 2.93557e-06 Step Time 475500 951.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.48046e+02 9.64429e+02 7.28205e+02 2.77661e+01 5.83198e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26932e+03 1.28824e+05 -6.08071e+03 -8.24802e+05 1.88741e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.74561e+01 -6.95193e+05 1.27824e+05 -5.67369e+05 -5.58431e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02731e+02 -1.98900e+02 8.35816e+01 3.21254e-06 Step Time 476000 952.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.93687e+02 9.30791e+02 7.34150e+02 3.16606e+01 5.61771e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29496e+03 1.27993e+05 -6.07846e+03 -8.24465e+05 1.94669e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68677e+01 -6.95590e+05 1.27133e+05 -5.68458e+05 -5.58441e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01093e+02 -1.98753e+02 6.29780e+01 2.90386e-06 Step Time 476500 953.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.31905e+02 9.12839e+02 7.40838e+02 2.11532e+01 5.73793e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32564e+03 1.27183e+05 -6.09817e+03 -8.23242e+05 1.87615e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.41275e+01 -6.95291e+05 1.27148e+05 -5.68143e+05 -5.58155e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01129e+02 -2.00043e+02 -2.35298e+01 2.78758e-06 Step Time 477000 954.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.03103e+02 9.02197e+02 7.26458e+02 2.48233e+01 5.65026e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.40963e+03 1.28665e+05 -6.09900e+03 -8.26413e+05 1.87363e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.25465e+01 -6.96870e+05 1.27768e+05 -5.69101e+05 -5.58111e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02599e+02 -2.00097e+02 6.85864e+01 2.87810e-06 Step Time 477500 955.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83747e+02 9.07199e+02 7.65110e+02 2.12616e+01 6.02033e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.30217e+03 1.28527e+05 -6.10152e+03 -8.25541e+05 1.91113e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.34936e+01 -6.96169e+05 1.27469e+05 -5.68701e+05 -5.58025e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01888e+02 -2.00263e+02 1.08276e+02 4.41781e-06 Step Time 478000 956.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.09497e+02 9.18118e+02 7.44456e+02 2.23359e+01 5.69581e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33205e+03 1.29732e+05 -6.10141e+03 -8.26277e+05 1.92520e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.20913e+01 -6.95663e+05 1.26344e+05 -5.69320e+05 -5.58060e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99225e+02 -2.00256e+02 2.15124e+02 2.62466e-06 Step Time 478500 957.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75726e+02 9.04453e+02 7.24984e+02 2.48975e+01 5.71411e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31972e+03 1.27202e+05 -6.08184e+03 -8.24711e+05 1.90104e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57470e+01 -6.96702e+05 1.26884e+05 -5.69819e+05 -5.58269e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00504e+02 -1.98974e+02 -1.52289e+02 3.06773e-06 Step Time 479000 958.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64611e+02 8.45365e+02 7.63075e+02 2.14257e+01 5.80639e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32146e+03 1.28284e+05 -6.08687e+03 -8.23284e+05 1.89914e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.80280e+01 -6.94213e+05 1.26838e+05 -5.67375e+05 -5.58260e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00395e+02 -1.99303e+02 8.53612e+01 2.26760e-06 Step Time 479500 959.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.94048e+02 9.36605e+02 7.21421e+02 2.37660e+01 5.80021e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28094e+03 1.27954e+05 -6.08035e+03 -8.23613e+05 1.90445e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.22652e+01 -6.94805e+05 1.25547e+05 -5.69258e+05 -5.58316e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97338e+02 -1.98877e+02 6.80368e+01 2.71630e-06 Step Time 480000 960.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.71394e+02 9.22534e+02 7.67789e+02 2.85365e+01 5.81871e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.22806e+03 1.27342e+05 -6.09093e+03 -8.22950e+05 1.89590e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.05909e+01 -6.94833e+05 1.27326e+05 -5.67506e+05 -5.58192e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01552e+02 -1.99569e+02 1.59176e+00 3.05262e-06 Step Time 480500 961.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.17530e+02 9.66339e+02 7.52344e+02 1.74474e+01 5.89118e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25532e+03 1.29047e+05 -6.09873e+03 -8.25305e+05 1.87939e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68511e+01 -6.95512e+05 1.27634e+05 -5.67878e+05 -5.58068e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02280e+02 -2.00080e+02 2.21818e+02 3.55785e-06 Step Time 481000 962.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.36172e+02 8.58972e+02 7.48412e+02 2.44749e+01 6.01242e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23355e+03 1.28156e+05 -6.09390e+03 -8.25995e+05 1.93663e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.33685e+01 -6.97140e+05 1.25846e+05 -5.71294e+05 -5.58077e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98047e+02 -1.99763e+02 1.07914e+01 2.60940e-06 Step Time 481500 963.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.88143e+02 8.93562e+02 7.55188e+02 2.30485e+01 5.47737e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.24695e+03 1.28218e+05 -6.09317e+03 -8.25809e+05 2.00749e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74863e+01 -6.96755e+05 1.27238e+05 -5.69517e+05 -5.58066e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01342e+02 -1.99716e+02 -6.97566e+01 2.09674e-06 Step Time 482000 964.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.36469e+02 8.87889e+02 7.58010e+02 2.83971e+01 5.86810e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.17257e+03 1.30296e+05 -6.10631e+03 -8.27923e+05 1.94177e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.96503e+01 -6.96822e+05 1.26867e+05 -5.69955e+05 -5.57908e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00463e+02 -2.00577e+02 2.35273e+02 1.88727e-06 Step Time 482500 965.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.24515e+02 9.11272e+02 7.62532e+02 2.53785e+01 5.96115e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23246e+03 1.29295e+05 -6.09558e+03 -8.27129e+05 1.96894e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47116e+01 -6.97043e+05 1.27008e+05 -5.70035e+05 -5.58059e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00797e+02 -1.99873e+02 6.16079e+01 2.26865e-06 Step Time 483000 966.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.51411e+02 9.35971e+02 7.82050e+02 2.73750e+01 5.97801e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.23106e+03 1.28400e+05 -6.09527e+03 -8.25567e+05 1.89971e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.42667e+01 -6.96353e+05 1.26663e+05 -5.69690e+05 -5.58066e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99980e+02 -1.99853e+02 4.81086e+01 2.18734e-06 Step Time 483500 967.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62167e+02 8.69967e+02 7.74285e+02 2.05977e+01 5.77927e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25606e+03 1.29709e+05 -6.08436e+03 -8.25764e+05 1.90911e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.29636e+01 -6.95287e+05 1.25435e+05 -5.69852e+05 -5.58156e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97072e+02 -1.99139e+02 9.90995e+01 2.64636e-06 Step Time 484000 968.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.63499e+02 9.06176e+02 7.94965e+02 1.94064e+01 5.62875e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25578e+03 1.28450e+05 -6.07869e+03 -8.25116e+05 1.84500e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.61888e+01 -6.95920e+05 1.26962e+05 -5.68958e+05 -5.58255e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00688e+02 -1.98768e+02 6.77104e+01 2.62756e-06 Step Time 484500 969.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.75816e+02 8.64297e+02 7.42567e+02 2.58567e+01 5.83658e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29442e+03 1.28819e+05 -6.08914e+03 -8.25763e+05 2.06704e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.35163e+01 -6.95985e+05 1.27100e+05 -5.68886e+05 -5.58070e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01015e+02 -1.99451e+02 3.76047e+01 3.50213e-06 Step Time 485000 970.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.80998e+02 8.99005e+02 7.32369e+02 2.76580e+01 5.52361e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29450e+03 1.27443e+05 -6.08970e+03 -8.24463e+05 1.94626e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.94804e+01 -6.96207e+05 1.26514e+05 -5.69693e+05 -5.58033e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99627e+02 -1.99488e+02 -1.03898e+02 2.70513e-06 Step Time 485500 971.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.59720e+02 9.18512e+02 7.60855e+02 3.07545e+01 5.85270e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36774e+03 1.28165e+05 -6.09607e+03 -8.25352e+05 1.89541e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.22846e+02 -6.96242e+05 1.27889e+05 -5.68353e+05 -5.57973e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02883e+02 -1.99905e+02 -3.61619e+01 2.36915e-06 Step Time 486000 972.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.99962e+02 8.75709e+02 7.25251e+02 2.50960e+01 5.95023e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28794e+03 1.29441e+05 -6.08412e+03 -8.27778e+05 1.86827e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.82697e+01 -6.97556e+05 1.26594e+05 -5.70961e+05 -5.58160e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99818e+02 -1.99123e+02 1.71598e+01 2.24511e-06 Step Time 486500 973.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.43401e+02 8.76708e+02 7.35382e+02 1.68088e+01 5.67559e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37131e+03 1.28759e+05 -6.07167e+03 -8.26512e+05 1.85710e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51351e+01 -6.96991e+05 1.25892e+05 -5.71099e+05 -5.58322e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98153e+02 -1.98310e+02 -6.42877e+01 3.09989e-06 Step Time 487000 974.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.26935e+02 9.15940e+02 7.59849e+02 2.71698e+01 5.74000e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31746e+03 1.28346e+05 -6.06475e+03 -8.26337e+05 1.93931e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.04836e+01 -6.97114e+05 1.26585e+05 -5.70529e+05 -5.58373e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99796e+02 -1.97858e+02 -5.89180e+01 2.43120e-06 Step Time 487500 975.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.03244e+02 8.64081e+02 7.85760e+02 2.53124e+01 5.71755e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36430e+03 1.28621e+05 -6.05704e+03 -8.25324e+05 1.82294e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.12334e+01 -6.95831e+05 1.26373e+05 -5.69459e+05 -5.58522e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99293e+02 -1.97356e+02 -1.09172e+02 3.54628e-06 Step Time 488000 976.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.21812e+02 1.00025e+03 7.43616e+02 3.00338e+01 6.03930e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.43852e+03 1.26607e+05 -6.05415e+03 -8.21640e+05 1.93718e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.46317e+01 -6.93947e+05 1.26662e+05 -5.67285e+05 -5.58500e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99978e+02 -1.97168e+02 -1.16524e+02 3.73268e-06 Step Time 488500 977.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.48623e+02 9.19368e+02 7.11908e+02 1.69426e+01 6.03314e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34347e+03 1.27120e+05 -6.07012e+03 -8.22218e+05 1.86855e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.04823e+01 -6.94296e+05 1.26138e+05 -5.68157e+05 -5.58242e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98738e+02 -1.98208e+02 -5.97519e+01 3.41112e-06 Step Time 489000 978.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.86175e+02 9.08471e+02 7.32620e+02 2.50685e+01 5.82057e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.42894e+03 1.28214e+05 -6.08839e+03 -8.24989e+05 1.95332e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.07919e+01 -6.95766e+05 1.26977e+05 -5.68789e+05 -5.57987e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00725e+02 -1.99403e+02 9.36630e+01 3.51751e-06 Step Time 489500 979.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64151e+02 1.00543e+03 7.56976e+02 2.98966e+01 5.63344e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34304e+03 1.27959e+05 -6.08181e+03 -8.23387e+05 1.86034e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.81882e+01 -6.94508e+05 1.26561e+05 -5.67948e+05 -5.58050e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99738e+02 -1.98972e+02 1.19666e+01 3.15538e-06 Step Time 490000 980.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.13485e+02 9.85520e+02 7.77533e+02 2.46960e+01 5.85370e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35379e+03 1.27153e+05 -6.07368e+03 -8.21681e+05 1.97039e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.19839e+01 -6.93399e+05 1.26803e+05 -5.66596e+05 -5.58176e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00312e+02 -1.98441e+02 -3.02330e+01 3.53796e-06 Step Time 490500 981.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.25359e+02 9.99094e+02 7.47821e+02 2.14835e+01 5.98490e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.41795e+03 1.28442e+05 -6.08794e+03 -8.23906e+05 1.94217e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.01559e+02 -6.94398e+05 1.26613e+05 -5.67786e+05 -5.57968e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99861e+02 -1.99373e+02 1.39401e+02 4.36499e-06 Step Time 491000 982.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.93358e+02 8.28872e+02 7.29904e+02 2.18279e+01 5.71363e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29141e+03 1.28452e+05 -6.08955e+03 -8.25994e+05 1.84799e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.49907e+01 -6.96872e+05 1.26919e+05 -5.69953e+05 -5.57956e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00587e+02 -1.99478e+02 2.27965e+01 3.61022e-06 Step Time 491500 983.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.62307e+02 8.90240e+02 7.29319e+02 2.23577e+01 5.78526e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34167e+03 1.26131e+05 -6.07268e+03 -8.23033e+05 1.97518e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.27896e+01 -6.95983e+05 1.26776e+05 -5.69206e+05 -5.58185e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00249e+02 -1.98376e+02 -2.92737e+02 2.67406e-06 Step Time 492000 984.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.77352e+02 8.80559e+02 7.57179e+02 3.05891e+01 5.64584e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.32769e+03 1.27036e+05 -6.07276e+03 -8.23346e+05 1.85164e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.38416e+01 -6.95519e+05 1.26247e+05 -5.69272e+05 -5.58151e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98995e+02 -1.98381e+02 -1.11893e+02 2.21244e-06 Step Time 492500 985.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.81840e+02 8.64422e+02 7.80039e+02 2.68056e+01 6.42678e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34044e+03 1.27925e+05 -6.06242e+03 -8.23453e+05 1.94580e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71042e+01 -6.94541e+05 1.27606e+05 -5.66935e+05 -5.58275e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.02213e+02 -1.97707e+02 -2.49523e+01 3.62012e-06 Step Time 493000 986.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.78252e+02 8.70701e+02 7.33597e+02 1.60898e+01 5.80063e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36644e+03 1.27298e+05 -6.06524e+03 -8.24162e+05 1.81077e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67093e+01 -6.96106e+05 1.27426e+05 -5.68680e+05 -5.58238e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01788e+02 -1.97890e+02 -1.60835e+02 4.03920e-06 Step Time 493500 987.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.07691e+02 9.07177e+02 7.67132e+02 2.40681e+01 5.76629e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.25829e+03 1.28279e+05 -6.07295e+03 -8.23225e+05 1.92619e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.34675e+01 -6.94088e+05 1.26847e+05 -5.67242e+05 -5.58131e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00415e+02 -1.98393e+02 5.01781e+01 3.22520e-06 Step Time 494000 988.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.85657e+02 8.78236e+02 7.55315e+02 2.29428e+01 5.75687e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.28898e+03 1.26934e+05 -6.07541e+03 -8.21751e+05 1.88217e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74812e+01 -6.94036e+05 1.26724e+05 -5.67312e+05 -5.58085e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00125e+02 -1.98554e+02 -3.52273e+01 3.59758e-06 Step Time 494500 989.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.36972e+02 9.29839e+02 7.71396e+02 2.61876e+01 5.60349e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33535e+03 1.29192e+05 -6.07002e+03 -8.25812e+05 1.93411e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.22191e+01 -6.95734e+05 1.25920e+05 -5.69814e+05 -5.58183e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98221e+02 -1.98202e+02 3.23199e+00 2.23505e-06 Step Time 495000 990.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.66796e+02 8.80965e+02 7.59017e+02 2.30123e+01 6.03963e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35854e+03 1.27214e+05 -6.07071e+03 -8.23180e+05 1.90077e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 9.10027e+01 -6.95053e+05 1.26290e+05 -5.68763e+05 -5.58118e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99098e+02 -1.98247e+02 -8.56817e+01 2.97427e-06 Step Time 495500 991.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.89967e+02 9.45551e+02 7.30732e+02 2.31298e+01 5.54115e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.45483e+03 1.28126e+05 -6.07176e+03 -8.24567e+05 1.83769e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.02686e+01 -6.95506e+05 1.27499e+05 -5.68007e+05 -5.58086e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01962e+02 -1.98315e+02 -1.10522e+02 3.08688e-06 Step Time 496000 992.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 4.04121e+02 9.55909e+02 7.35501e+02 3.01981e+01 5.95729e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36527e+03 1.27767e+05 -6.07857e+03 -8.23506e+05 1.93867e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.16836e+01 -6.94720e+05 1.26225e+05 -5.68495e+05 -5.57996e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98943e+02 -1.98760e+02 -3.44052e+01 2.99375e-06 Step Time 496500 993.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.98995e+02 8.51035e+02 7.43039e+02 3.97052e+01 5.93001e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33441e+03 1.28947e+05 -6.08275e+03 -8.25646e+05 1.87832e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.23119e+01 -6.95871e+05 1.26655e+05 -5.69216e+05 -5.57940e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99963e+02 -1.99033e+02 1.38752e+02 2.62815e-06 Step Time 497000 994.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.57726e+02 8.72121e+02 7.59676e+02 2.58288e+01 5.93266e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37630e+03 1.28244e+05 -6.07402e+03 -8.25425e+05 1.89982e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.17814e+01 -6.96298e+05 1.25268e+05 -5.71030e+05 -5.58015e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96678e+02 -1.98463e+02 -6.57867e+01 2.69478e-06 Step Time 497500 995.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.83097e+02 8.57325e+02 7.68101e+02 2.70504e+01 5.91189e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35345e+03 1.29964e+05 -6.07834e+03 -8.26412e+05 1.86120e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.21030e+02 -6.95564e+05 1.26932e+05 -5.68632e+05 -5.57952e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00619e+02 -1.98745e+02 1.59579e+02 2.93924e-06 Step Time 498000 996.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.61645e+02 9.63011e+02 7.60184e+02 2.68531e+01 5.86077e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38601e+03 1.29538e+05 -6.07418e+03 -8.26685e+05 1.91916e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.96265e+01 -6.96139e+05 1.26455e+05 -5.69684e+05 -5.58017e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99487e+02 -1.98474e+02 1.25468e+02 3.16293e-06 Step Time 498500 997.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.98749e+02 9.29047e+02 7.12127e+02 2.25944e+01 5.80541e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.31845e+03 1.28716e+05 -6.06624e+03 -8.26908e+05 1.92946e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.83781e+01 -6.97279e+05 1.26118e+05 -5.71161e+05 -5.58106e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98690e+02 -1.97955e+02 -5.49404e+01 2.42840e-06 Step Time 499000 998.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.31000e+02 8.64029e+02 7.51285e+02 1.92298e+01 6.11835e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.26480e+03 1.30204e+05 -6.06385e+03 -8.28208e+05 1.91168e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.22259e+01 -6.97242e+05 1.25330e+05 -5.71912e+05 -5.58151e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.96823e+02 -1.97800e+02 1.56662e+02 2.26018e-06 Step Time 499500 999.00000 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.81526e+02 8.50334e+02 7.46293e+02 2.58988e+01 6.08352e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.33200e+03 1.29495e+05 -6.08597e+03 -8.27268e+05 1.87790e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 8.56411e+01 -6.96951e+05 1.25756e+05 -5.71195e+05 -5.57782e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.97832e+02 -1.99244e+02 1.01136e+02 2.48722e-06 Step Time 500000 1000.00000 Writing checkpoint, step 500000 at Thu Feb 16 12:57:23 2023 Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.64727e+02 8.71410e+02 7.59976e+02 3.19202e+01 6.12123e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36360e+03 1.30532e+05 -6.09412e+03 -8.28943e+05 1.91996e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.44786e+01 -6.97517e+05 1.26892e+05 -5.70625e+05 -5.57727e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00522e+02 -1.99778e+02 2.44942e+02 2.87469e-06 Energy conservation over simulation part #1 of length 1000 ps, time 0 to 1000 ps Conserved energy drift: 1.61e-04 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 500001 steps using 5001 frames Energies (kJ/mol) Bond Angle Proper Dih. Per. Imp. Dih. LJ-14 3.70213e+02 9.11598e+02 7.55062e+02 2.56203e+01 5.85068e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.29332e+03 1.28132e+05 -6.07605e+03 -8.24348e+05 1.94669e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.79498e+01 -6.95326e+05 1.26678e+05 -5.68648e+05 -5.63030e+05 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00017e+02 -1.98596e+02 4.51942e+00 0.00000e+00 Box-X Box-Y Box-Z 7.98174e+00 7.98174e+00 7.98174e+00 Total Virial (kJ/mol) 4.21927e+04 -3.70112e+01 3.58047e+00 -3.70452e+01 4.21303e+04 -1.64977e+01 3.65415e+00 -1.63786e+01 4.21521e+04 Pressure (bar) 2.24201e+00 3.26951e+00 -2.89338e-01 3.27174e+00 6.64786e+00 6.36668e-01 -2.94154e-01 6.28887e-01 4.66840e+00 T-Water T-non-Water 3.00014e+02 3.00268e+02 P P - P M E L O A D B A L A N C I N G PP/PME load balancing changed the cut-off and PME settings: particle-particle PME rcoulomb rlist grid spacing 1/beta initial 1.000 nm 1.005 nm 52 52 52 0.154 nm 0.320 nm final 1.250 nm 1.255 nm 40 40 40 0.200 nm 0.400 nm cost-ratio 1.95 0.46 (note that these numbers concern only part of the total PP and PME load) M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 56600.992848 509408.936 0.0 NxN Ewald Elec. + LJ [F] 56926269.691008 3757133799.607 97.5 NxN Ewald Elec. + LJ [V&F] 575123.207360 61538183.188 1.6 1,4 nonbonded interactions 452.000904 40680.081 0.0 Calc Weights 101166.202332 3641983.284 0.1 Spread Q Bspline 2158212.316416 4316424.633 0.1 Gather F Bspline 2158212.316416 12949273.898 0.3 3D-FFT 1042853.733860 8342829.871 0.2 Solve PME 808.413120 51738.440 0.0 Shift-X 421.592444 2529.555 0.0 Bonds 116.000232 6844.014 0.0 Angles 336.000672 56448.113 0.0 Propers 480.000960 109920.220 0.0 Impropers 48.000096 9984.020 0.0 Pos. Restr. 72.000144 3600.007 0.0 Virial 3374.517489 60741.315 0.0 Stop-CM 337.287444 3372.874 0.0 P-Coupling 3372.267444 20233.605 0.0 Calc-Ekin 6744.534888 182102.442 0.0 Lincs 80.000160 4800.010 0.0 Lincs-Mat 384.000768 1536.003 0.0 Constraint-V 25310.550621 227794.956 0.0 Constraint-Vir 2523.100461 60554.411 0.0 Settle 8383.516767 3101901.204 0.1 Virtual Site 3 9221.883534 341209.691 0.0 ----------------------------------------------------------------------------- Total 3852717894.375 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank, each using 8 OpenMP threads Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Vsite constr. 1 8 500001 12.742 348.365 3.9 Neighbor search 1 8 6251 21.176 578.955 6.5 Launch GPU ops. 1 8 500001 4.595 125.627 1.4 Force 1 8 500001 8.011 219.029 2.4 PME mesh 1 8 500001 186.933 5110.768 57.0 Wait GPU NB local 1 8 500001 19.039 520.534 5.8 NB X/F buffer ops. 1 8 993751 31.087 849.937 9.5 Vsite spread 1 8 550002 6.288 171.914 1.9 Write traj. 1 8 1001 7.071 193.321 2.2 Update 1 8 500001 8.514 232.785 2.6 Constraints 1 8 500001 14.275 390.269 4.4 Rest 8.134 222.384 2.5 ----------------------------------------------------------------------------- Total 327.865 8963.887 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 8 500001 96.277 2632.226 29.4 PME gather 1 8 500001 62.577 1710.874 19.1 PME 3D-FFT 1 8 1000002 24.110 659.170 7.4 PME solve Elec 1 8 500001 3.516 96.120 1.1 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 2622.922 327.865 800.0 (ns/day) (hour/ns) Performance: 263.523 0.091 Finished mdrun on rank 0 Thu Feb 16 12:57:23 2023