:-) GROMACS - mdrun_mpi, 2019.3 (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2018, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: mdrun_mpi, version 2019.3 Executable: /shared/ucl/apps/gromacs/2019.3/intel-2018/bin/mdrun_mpi Data prefix: /shared/ucl/apps/gromacs/2019.3/intel-2018 Working dir: /lustre/scratch/ucbechz/20201222_REMD_Fab/G66P/hyperthread/0_no_hyper/0_338.15 Process ID: 80525 Command line: mdrun_mpi -v -deffnm md_0_1 -replex 100 -cpi -append -multidir 0_338.15 1_339.2 2_340.26 3_341.31 4_342.37 5_343.44 6_344.5 7_345.57 8_346.64 9_347.72 10_348.79 11_349.87 12_350.95 13_352.04 14_353.12 15_353.15 GROMACS version: 2019.3 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled SIMD instructions: AVX_512 FFT library: Intel MKL RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /shared/ucl/apps/intel/2018.Update3/compilers_and_libraries_2018.3.222/linux/bin/intel64/icc Intel 18.0.3.20180410 C compiler flags: -xCORE-AVX512 -qopt-zmm-usage=high -mkl=sequential -std=gnu99 -O3 -DNDEBUG -ip -funroll-all-loops -alias-const -ansi-alias -no-prec-div -fimf-domain-exclusion=14 -qoverride-limits C++ compiler: /shared/ucl/apps/intel/2018.Update3/compilers_and_libraries_2018.3.222/linux/bin/intel64/icpc Intel 18.0.3.20180410 C++ compiler flags: -xCORE-AVX512 -qopt-zmm-usage=high -mkl=sequential -std=c++11 -O3 -DNDEBUG -ip -funroll-all-loops -alias-const -ansi-alias -no-prec-div -fimf-domain-exclusion=14 -qoverride-limits Running on 2 nodes with total 160 cores, 160 logical cores Cores per node: 80 Logical cores per node: 80 Hardware detected on host node-c11b-014 (the node of MPI rank 0): CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) Gold 6248 CPU @ 2.50GHz Family: 6 Model: 85 Stepping: 7 Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Number of AVX-512 FMA units: 2 Hardware topology: Only logical processor count ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ https://doi.org/10.5281/zenodo.3243833 -------- -------- --- Thank You --- -------- -------- The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 1000000000000 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = 193110706 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 50000 nstvout = 0 nstfout = 0 nstlog = 50000 nstcalcenergy = 100 nstenergy = 50000 nstxout-compressed = 50000 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 ns-type = Grid pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.002 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 = 72 fourier-ny = 72 fourier-nz = 72 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = Parrinello-Rahman 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 = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = 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 grpopts: nrdf: 13165.8 177192 ref-t: 338.15 338.15 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 40, rlist from 1.002 to 1.103 Initializing Domain Decomposition on 5 ranks Dynamic load balancing: locked Minimum cell size due to atom displacement: 0.437 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.461 nm, LJ-14, atoms 322 1330 multi-body bonded interactions: 0.461 nm, Ryckaert-Bell., atoms 322 1330 Minimum cell size due to bonded interactions: 0.507 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.872 nm Estimated maximum distance required for P-LINCS: 0.872 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME ranks, as there are too few total ranks for efficient splitting Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 5 cells with a minimum initial size of 1.089 nm The maximum allowed number of cells is: X 8 Y 8 Z 7 Domain decomposition grid 5 x 1 x 1, separate PME ranks 0 PME domain decomposition: 5 x 1 x 1 Domain decomposition rank 0, coordinates 0 0 0 The initial number of communication pulses is: X 1 The initial domain decomposition cell size is: X 1.82 nm The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 1.103 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.103 nm multi-body bonded interactions (-rdd) 1.103 nm virtual site constructions (-rcon) 1.817 nm atoms separated by up to 5 constraints (-rcon) 1.817 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 The minimum size for domain decomposition cells is 1.103 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.61 The maximum allowed distance for atoms involved in interactions is: non-bonded interactions 1.103 nm two-body bonded interactions (-rdd) 1.103 nm multi-body bonded interactions (-rdd) 1.103 nm virtual site constructions (-rcon) 1.103 nm atoms separated by up to 5 constraints (-rcon) 1.103 nm Using two step summing over 2 groups of on average 2.5 ranks This is simulation 0 out of 16 running as a composite GROMACS multi-simulation job. Setup for this simulation: Using 5 MPI processes Using 1 OpenMP thread per MPI process Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity 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 Ewald correction tables, spacing: 9.33e-04 size: 1073 Long Range LJ corr.: 1.8757e-04 Generated table with 1051 data points for Ewald. Tabscale = 500 points/nm Generated table with 1051 data points for LJ6. Tabscale = 500 points/nm Generated table with 1051 data points for LJ12. Tabscale = 500 points/nm Generated table with 1051 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1051 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1051 data points for 1-4 LJ12. Tabscale = 500 points/nm Using SIMD 4x8 nonbonded short-range kernels Using a dual 4x8 pair-list setup updated with dynamic pruning: outer list: updated every 40 steps, buffer 0.103 nm, rlist 1.103 nm inner list: updated every 10 steps, buffer 0.002 nm, rlist 1.002 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 40 steps, buffer 0.220 nm, rlist 1.220 nm inner list: updated every 10 steps, buffer 0.041 nm, rlist 1.041 nm Using geometric Lennard-Jones combination rule Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 6709 There are constraints between atoms in different decomposition domains, will communicate selected coordinates each lincs iteration ++++ 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 --- -------- -------- Linking all bonded interactions to atoms There are 29403 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces Intra-simulation communication will occur every 10 steps. Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ 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 --- -------- -------- There are: 95093 Atoms There are: 29403 VSites Atom distribution over 5 domains: av 24899 stddev 172 min 24761 max 25130 Initializing Replica Exchange Repl There are 16 replicas: Multi-checking the number of atoms ... OK Multi-checking the integrator ... OK Multi-checking init_step+nsteps ... OK Multi-checking first exchange step: init_step/-replex ... OK Multi-checking the temperature coupling ... OK Multi-checking the number of temperature coupling groups ... OK Multi-checking the pressure coupling ... OK Multi-checking free energy ... OK Multi-checking number of lambda states ... OK ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ Y. Sugita, Y. Okamoto Replica-exchange molecular dynamics method for protein folding Chem. Phys. Lett. 314 (1999) pp. 141-151 -------- -------- --- Thank You --- -------- -------- Repl Using Constant Pressure REMD. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ T. Okabe and M. Kawata and Y. Okamoto and M. Mikami Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble Chem. Phys. Lett. 335 (2001) pp. 435-439 -------- -------- --- Thank You --- -------- -------- Replica exchange in temperature 338.1 339.2 340.3 341.3 342.4 343.4 344.5 345.6 346.6 347.7 348.8 349.9 351.0 352.0 353.1 353.1 Repl p 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 Replica exchange interval: 100 Replica random seed: 1075429012 Replica exchange information below: ex and x = exchange, pr = probability Started mdrun on rank 0 Wed Jan 13 22:59:12 2021 Step Time 0 0.00000 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14 1.48183e+04 8.55560e+02 6.37246e+03 9.89905e+03 5.17349e+04 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.89608e+05 -1.24802e+04 -1.58282e+06 1.10075e+04 -1.31101e+06 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 2.68064e+05 -1.04294e+06 -1.04288e+06 3.38738e+02 -2.12783e+02 Pressure (bar) Constr. rmsd -5.51398e+00 2.91482e-05 DD step 39 load imb.: force 1.0% Replica exchange at step 100 time 0.20000 Repl 0 <-> 1 dE_term = 2.977e+00 (kT) dpV = -3.497e-05 d = 2.977e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .05 .07 .00 .20 .01 1.0 .41 .93 Replica exchange at step 200 time 0.40000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .09 .29 .01 .00 .05 Replica exchange at step 300 time 0.60000 Repl 0 <-> 1 dE_term = 2.345e+00 (kT) dpV = 1.555e-04 d = 2.345e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .10 .75 .10 .13 .08 .16 .09 1.0 Replica exchange at step 400 time 0.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .10 .02 .02 .71 .02 .08 .02 Replica exchange at step 500 time 1.00000 Repl 0 <-> 1 dE_term = 2.697e+00 (kT) dpV = 1.868e-04 d = 2.697e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .07 .01 1.0 1.0 .16 .03 .14 .98 Replica exchange at step 600 time 1.20000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .63 .56 .01 .90 .05 .74 .15 Replica exchange at step 700 time 1.40000 Repl 0 <-> 1 dE_term = 3.704e-01 (kT) dpV = -9.631e-05 d = 3.703e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .69 .08 .10 .19 .86 .05 .00 .98 Replica exchange at step 800 time 1.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .04 .00 .03 .01 .41 1.0 .82 Replica exchange at step 900 time 1.80000 Repl 0 <-> 1 dE_term = 2.966e+00 (kT) dpV = -2.093e-04 d = 2.966e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .05 .10 .12 1.0 1.0 .01 1.0 .99 Replica exchange at step 1000 time 2.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .00 .03 .04 .25 .34 1.0 .19 Replica exchange at step 1100 time 2.20000 Repl 0 <-> 1 dE_term = -1.316e+00 (kT) dpV = -1.332e-04 d = -1.317e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .01 .09 .04 .85 .27 .35 .95 Atom distribution over 5 domains: av 24899 stddev 174 min 24686 max 25119 Replica exchange at step 1200 time 2.40000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .08 .48 .01 .00 .06 .02 .38 Replica exchange at step 1300 time 2.60000 Repl 0 <-> 1 dE_term = 1.685e+00 (kT) dpV = -1.750e-05 d = 1.685e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .19 .01 .03 .12 .01 1.0 .01 1.0 Atom distribution over 5 domains: av 24899 stddev 192 min 24749 max 25145 Replica exchange at step 1400 time 2.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr .24 .23 .21 .08 .20 1.0 1.0 Replica exchange at step 1500 time 3.00000 Repl 0 <-> 1 dE_term = 6.468e-01 (kT) dpV = -3.281e-04 d = 6.465e-01 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .52 .08 1.0 .01 .02 .14 .01 1.0 Replica exchange at step 1600 time 3.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .06 .02 .10 .08 .33 .68 .48 Replica exchange at step 1700 time 3.40000 Repl 0 <-> 1 dE_term = -2.122e+00 (kT) dpV = -3.779e-04 d = -2.122e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .03 .04 .01 .14 .84 .05 .99 Atom distribution over 5 domains: av 24899 stddev 163 min 24680 max 25036 Replica exchange at step 1800 time 3.60000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr .10 .33 .31 1.0 .11 .85 1.0 Replica exchange at step 1900 time 3.80000 Repl 0 <-> 1 dE_term = 4.063e+00 (kT) dpV = 9.094e-05 d = 4.063e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .00 .03 .03 .57 .03 .01 1.0 Replica exchange at step 2000 time 4.00000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 1.0 1.0 .47 .15 1.0 .12 Replica exchange at step 2100 time 4.20000 Repl 0 <-> 1 dE_term = 1.573e-01 (kT) dpV = -1.221e-04 d = 1.572e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .85 .00 .55 .00 .03 1.0 .03 .96 Atom distribution over 5 domains: av 24899 stddev 217 min 24721 max 25182 Replica exchange at step 2200 time 4.40000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .10 .03 .21 .54 .06 .13 .09 Replica exchange at step 2300 time 4.60000 Repl 0 <-> 1 dE_term = 2.813e+00 (kT) dpV = 6.283e-05 d = 2.813e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .06 .02 .05 .01 .03 .02 .24 1.0 Replica exchange at step 2400 time 4.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .21 .41 .93 .06 1.0 .08 .15 Replica exchange at step 2500 time 5.00000 Repl 0 <-> 1 dE_term = -2.049e-01 (kT) dpV = 1.662e-05 d = -2.049e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .14 .01 .13 .02 .33 .04 .97 Atom distribution over 5 domains: av 24899 stddev 192 min 24732 max 25133 Replica exchange at step 2600 time 5.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .01 .11 1.0 .17 1.0 1.0 .01 Replica exchange at step 2700 time 5.40000 Repl 0 <-> 1 dE_term = -1.993e+00 (kT) dpV = 9.916e-05 d = -1.992e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .01 .18 .95 .00 .10 .03 .99 Atom distribution over 5 domains: av 24899 stddev 257 min 24696 max 25310 Replica exchange at step 2800 time 5.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .17 .01 .05 .04 .08 1.0 .65 Replica exchange at step 2900 time 5.80000 Repl 0 <-> 1 dE_term = -5.990e-01 (kT) dpV = 7.683e-05 d = -5.989e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .04 .82 .09 .15 .16 .13 1.0 Atom distribution over 5 domains: av 24899 stddev 149 min 24771 max 25037 Replica exchange at step 3000 time 6.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .08 .00 .01 .01 .25 1.0 .50 Replica exchange at step 3100 time 6.20000 Repl 0 <-> 1 dE_term = 1.799e+00 (kT) dpV = -1.307e-04 d = 1.799e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .17 .44 1.0 1.0 .03 .59 .02 .98 Replica exchange at step 3200 time 6.40000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .01 .19 .17 1.0 .01 .06 Replica exchange at step 3300 time 6.60000 Repl 0 <-> 1 dE_term = 1.733e+00 (kT) dpV = -2.690e-04 d = 1.733e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .18 .14 .04 .82 .02 .05 1.0 1.0 Replica exchange at step 3400 time 6.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .04 .04 1.0 .16 .06 .39 .12 Replica exchange at step 3500 time 7.00000 Repl 0 <-> 1 dE_term = 4.371e+00 (kT) dpV = -1.640e-04 d = 4.371e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .56 .08 .06 .59 .09 .10 1.0 Replica exchange at step 3600 time 7.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .02 .72 .07 1.0 .02 .57 .27 Replica exchange at step 3700 time 7.40000 Repl 0 <-> 1 dE_term = 9.415e-01 (kT) dpV = 7.252e-06 d = 9.415e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .39 .06 .00 .22 1.0 1.0 .08 .99 Replica exchange at step 3800 time 7.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .47 .06 .00 1.0 .03 .08 .62 Replica exchange at step 3900 time 7.80000 Repl 0 <-> 1 dE_term = 3.739e+00 (kT) dpV = -7.296e-05 d = 3.739e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .22 .06 1.0 1.0 .87 .01 .98 Replica exchange at step 4000 time 8.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .36 .00 .01 .57 .01 .01 .88 Replica exchange at step 4100 time 8.20000 Repl 0 <-> 1 dE_term = -5.122e-01 (kT) dpV = -2.627e-05 d = -5.123e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .01 1.0 .51 1.0 .48 .16 1.0 Atom distribution over 5 domains: av 24899 stddev 173 min 24719 max 25104 Replica exchange at step 4200 time 8.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .05 .01 .01 .00 .01 .12 .26 Replica exchange at step 4300 time 8.60000 Repl 0 <-> 1 dE_term = -9.652e-01 (kT) dpV = 9.352e-06 d = -9.652e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .06 .02 1.0 1.0 1.0 .04 1.0 Atom distribution over 5 domains: av 24899 stddev 227 min 24723 max 25235 Replica exchange at step 4400 time 8.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .00 .25 .41 .06 .11 .01 1.0 Replica exchange at step 4500 time 9.00000 Repl 0 <-> 1 dE_term = -3.602e-01 (kT) dpV = -8.537e-05 d = -3.603e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .13 .07 .00 .84 .53 .05 .94 Atom distribution over 5 domains: av 24899 stddev 179 min 24720 max 25083 Replica exchange at step 4600 time 9.20000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .03 .04 .17 .27 .12 .17 .07 Replica exchange at step 4700 time 9.40000 Repl 0 <-> 1 dE_term = 2.160e+00 (kT) dpV = 6.507e-06 d = 2.160e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .12 .35 .04 .00 .26 .02 .05 1.0 Replica exchange at step 4800 time 9.60000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .03 .08 1.0 1.0 .26 .93 .19 Replica exchange at step 4900 time 9.80000 Repl 0 <-> 1 dE_term = -4.403e+00 (kT) dpV = -2.762e-04 d = -4.403e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .11 .23 .20 .49 .00 .08 1.0 Atom distribution over 5 domains: av 24899 stddev 287 min 24649 max 25269 Replica exchange at step 5000 time 10.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .17 .04 .10 .02 1.0 .53 .29 Replica exchange at step 5100 time 10.20000 Repl 0 <-> 1 dE_term = 5.161e+00 (kT) dpV = 3.583e-04 d = 5.161e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .56 .35 .15 .06 .04 .13 1.0 Replica exchange at step 5200 time 10.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .08 .08 .03 .28 .26 1.0 .01 Replica exchange at step 5300 time 10.60000 Repl 0 <-> 1 dE_term = 1.586e+00 (kT) dpV = 1.457e-04 d = 1.586e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .20 .37 .18 .52 .05 .00 .14 .99 Atom distribution over 5 domains: av 24899 stddev 227 min 24695 max 25167 Replica exchange at step 5400 time 10.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .53 .05 .10 .38 .86 1.0 .07 Replica exchange at step 5500 time 11.00000 Repl 0 <-> 1 dE_term = 3.098e+00 (kT) dpV = 9.884e-05 d = 3.098e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .05 .14 .02 .25 .43 .34 .49 .96 Replica exchange at step 5600 time 11.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .64 .64 .01 .01 .08 1.0 Replica exchange at step 5700 time 11.40000 Repl 0 <-> 1 dE_term = 6.684e+00 (kT) dpV = 1.718e-04 d = 6.684e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .56 .02 .18 .04 1.0 .06 .96 Replica exchange at step 5800 time 11.60000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .16 .12 1.0 .02 1.0 1.0 .07 Replica exchange at step 5900 time 11.80000 Repl 0 <-> 1 dE_term = 1.170e+00 (kT) dpV = -1.585e-04 d = 1.170e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .31 .00 .21 .03 .06 .07 .23 1.0 Replica exchange at step 6000 time 12.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .38 1.0 .25 1.0 .21 .12 .34 Replica exchange at step 6100 time 12.20000 Repl 0 <-> 1 dE_term = 3.175e+00 (kT) dpV = -3.752e-04 d = 3.175e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .00 .53 .11 .01 .01 .26 .94 Replica exchange at step 6200 time 12.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .03 .05 .54 .06 .05 .05 Replica exchange at step 6300 time 12.60000 Repl 0 <-> 1 dE_term = 2.700e+00 (kT) dpV = -2.516e-04 d = 2.700e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .07 .12 .61 .22 .01 .22 .12 1.0 Replica exchange at step 6400 time 12.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .03 .16 1.0 .09 .05 .31 Replica exchange at step 6500 time 13.00000 Repl 0 <-> 1 dE_term = 4.260e+00 (kT) dpV = -6.364e-05 d = 4.260e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 1.0 .45 .07 .01 .22 1.0 1.0 Replica exchange at step 6600 time 13.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .14 1.0 .02 .35 .13 .01 .01 Replica exchange at step 6700 time 13.40000 Repl 0 <-> 1 dE_term = 2.011e+00 (kT) dpV = -1.377e-04 d = 2.011e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .13 .18 .83 .30 .30 .55 .04 1.0 Replica exchange at step 6800 time 13.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .01 .00 .45 .01 .14 .04 Replica exchange at step 6900 time 13.80000 Repl 0 <-> 1 dE_term = 2.141e+00 (kT) dpV = -2.310e-05 d = 2.141e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .12 .31 1.0 .03 .82 1.0 .91 1.0 Replica exchange at step 7000 time 14.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 .04 .17 .92 .02 .08 .17 Replica exchange at step 7100 time 14.20000 Repl 0 <-> 1 dE_term = 5.581e+00 (kT) dpV = 3.943e-04 d = 5.581e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .00 1.0 1.0 .03 1.0 .07 1.0 .97 Replica exchange at step 7200 time 14.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .18 .37 .02 .05 .03 .05 Replica exchange at step 7300 time 14.60000 Repl 0 <-> 1 dE_term = 4.580e+00 (kT) dpV = 1.395e-04 d = 4.580e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 .35 .49 .39 .02 1.0 .12 1.0 Replica exchange at step 7400 time 14.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .05 .32 .00 .03 .38 .01 .17 Replica exchange at step 7500 time 15.00000 Repl 0 <-> 1 dE_term = 5.980e+00 (kT) dpV = 3.203e-05 d = 5.980e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .00 .19 .08 .23 .03 .21 .97 Replica exchange at step 7600 time 15.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .67 .19 1.0 .09 .59 .04 .02 Replica exchange at step 7700 time 15.40000 Repl 0 <-> 1 dE_term = 6.858e+00 (kT) dpV = 8.956e-05 d = 6.858e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 1.0 .15 .00 .00 .03 .07 1.0 Replica exchange at step 7800 time 15.60000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .43 1.0 .54 .28 1.0 .07 Replica exchange at step 7900 time 15.80000 Repl 0 <-> 1 dE_term = 1.386e+00 (kT) dpV = -6.599e-05 d = 1.386e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .25 .15 .50 .00 1.0 .04 1.0 1.0 Replica exchange at step 8000 time 16.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .04 .25 .01 1.0 .01 1.0 .03 Replica exchange at step 8100 time 16.20000 Repl 0 <-> 1 dE_term = -1.124e+00 (kT) dpV = -6.721e-05 d = -1.124e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .01 .56 .01 1.0 .28 1.0 .94 Atom distribution over 5 domains: av 24899 stddev 242 min 24652 max 25215 Replica exchange at step 8200 time 16.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .02 1.0 .00 .00 .08 1.0 .17 Replica exchange at step 8300 time 16.60000 Repl 0 <-> 1 dE_term = -5.248e-01 (kT) dpV = -7.218e-05 d = -5.248e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .01 .13 .01 .85 .03 .07 1.0 Atom distribution over 5 domains: av 24899 stddev 202 min 24695 max 25145 Replica exchange at step 8400 time 16.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .50 .31 .11 .01 .07 .13 .12 Replica exchange at step 8500 time 17.00000 Repl 0 <-> 1 dE_term = 2.911e+00 (kT) dpV = 1.771e-04 d = 2.911e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .05 .00 1.0 .01 .01 .02 .03 1.0 Replica exchange at step 8600 time 17.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr 1.0 1.0 .04 1.0 .73 1.0 .16 Replica exchange at step 8700 time 17.40000 Repl 0 <-> 1 dE_term = 4.266e+00 (kT) dpV = -1.061e-04 d = 4.266e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .01 .12 .33 .11 .00 .17 1.0 Replica exchange at step 8800 time 17.60000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .92 .06 .16 .51 .15 .54 Replica exchange at step 8900 time 17.80000 Repl 0 <-> 1 dE_term = 1.979e+00 (kT) dpV = -8.170e-05 d = 1.979e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .14 .09 .01 1.0 .01 .46 .00 1.0 Replica exchange at step 9000 time 18.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .04 1.0 1.0 .02 .01 .13 .07 Replica exchange at step 9100 time 18.20000 Repl 0 <-> 1 dE_term = 1.034e+00 (kT) dpV = 9.877e-05 d = 1.034e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .36 .09 .03 .13 .03 1.0 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 179 min 24693 max 25113 Replica exchange at step 9200 time 18.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .04 .23 .40 .06 1.0 1.0 1.0 Replica exchange at step 9300 time 18.60000 Repl 0 <-> 1 dE_term = -1.530e+00 (kT) dpV = -1.838e-04 d = -1.530e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .31 .03 .10 .07 .25 .27 .98 Atom distribution over 5 domains: av 24899 stddev 224 min 24648 max 25215 Replica exchange at step 9400 time 18.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .14 .72 .01 .03 .01 .03 Replica exchange at step 9500 time 19.00000 Repl 0 <-> 1 dE_term = 8.387e-01 (kT) dpV = -1.949e-05 d = 8.387e-01 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .43 .04 1.0 .10 .04 1.0 .04 1.0 Replica exchange at step 9600 time 19.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .04 .66 .53 .79 .00 .08 .00 Replica exchange at step 9700 time 19.40000 Repl 0 <-> 1 dE_term = -1.314e+00 (kT) dpV = -1.119e-04 d = -1.314e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .01 .07 .07 .01 .23 1.0 .98 Atom distribution over 5 domains: av 24899 stddev 203 min 24633 max 25125 Replica exchange at step 9800 time 19.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .09 .13 .09 .42 1.0 .24 .01 Replica exchange at step 9900 time 19.80000 Repl 0 <-> 1 dE_term = 2.013e+00 (kT) dpV = 4.869e-05 d = 2.013e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .13 .07 .10 .03 .21 .09 .01 .96 Replica exchange at step 10000 time 20.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .44 .19 .55 .00 .01 1.0 .03 Replica exchange at step 10100 time 20.20000 Repl 0 <-> 1 dE_term = 5.408e+00 (kT) dpV = 2.884e-05 d = 5.408e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .00 .19 1.0 .12 1.0 .41 .04 1.0 Replica exchange at step 10200 time 20.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .06 .28 .01 .01 .11 1.0 Replica exchange at step 10300 time 20.60000 Repl 0 <-> 1 dE_term = 2.680e+00 (kT) dpV = 1.577e-04 d = 2.681e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .07 .57 .03 .90 .25 1.0 .04 .99 Replica exchange at step 10400 time 20.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .04 .08 .06 .02 .02 .03 1.0 Replica exchange at step 10500 time 21.00000 Repl 0 <-> 1 dE_term = 2.615e+00 (kT) dpV = 5.987e-05 d = 2.615e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .07 .00 .35 .09 .15 1.0 .03 1.0 Atom distribution over 5 domains: av 24899 stddev 249 min 24692 max 25272 Replica exchange at step 10600 time 21.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .02 1.0 .04 1.0 .01 .07 .02 Replica exchange at step 10700 time 21.40000 Repl 0 <-> 1 dE_term = -3.556e+00 (kT) dpV = 2.408e-04 d = -3.556e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .01 .80 .10 .02 1.0 .06 .96 Atom distribution over 5 domains: av 24899 stddev 225 min 24681 max 25205 Replica exchange at step 10800 time 21.60000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 1.0 .00 .00 .24 .01 1.0 Replica exchange at step 10900 time 21.80000 Repl 0 <-> 1 dE_term = 1.910e+00 (kT) dpV = -7.534e-05 d = 1.910e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .15 .03 1.0 1.0 .43 .18 .01 1.0 Atom distribution over 5 domains: av 24899 stddev 255 min 24667 max 25316 Replica exchange at step 11000 time 22.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .02 .22 1.0 .09 .64 .05 1.0 Replica exchange at step 11100 time 22.20000 Repl 0 <-> 1 dE_term = -2.862e+00 (kT) dpV = 7.225e-05 d = -2.862e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .31 .07 .01 1.0 .12 .17 1.0 Atom distribution over 5 domains: av 24899 stddev 238 min 24656 max 25181 Replica exchange at step 11200 time 22.40000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .08 .03 1.0 1.0 .25 .00 .07 Replica exchange at step 11300 time 22.60000 Repl 0 <-> 1 dE_term = 8.552e-01 (kT) dpV = -7.553e-05 d = 8.551e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 15 Repl pr .43 .01 .03 .06 .05 1.0 1.0 .88 Atom distribution over 5 domains: av 24899 stddev 252 min 24615 max 25190 Replica exchange at step 11400 time 22.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .19 .03 .17 .42 .02 .01 .48 Replica exchange at step 11500 time 23.00000 Repl 0 <-> 1 dE_term = 2.961e+00 (kT) dpV = 6.937e-05 d = 2.961e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .05 .08 .09 .03 .68 1.0 .13 .89 Replica exchange at step 11600 time 23.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .18 .58 .23 .03 .24 .05 .00 Replica exchange at step 11700 time 23.40000 Repl 0 <-> 1 dE_term = 2.479e+00 (kT) dpV = -1.449e-04 d = 2.479e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .08 .26 .02 .01 .03 1.0 .01 1.0 Atom distribution over 5 domains: av 24899 stddev 238 min 24635 max 25159 Replica exchange at step 11800 time 23.60000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 .00 1.0 .39 .29 1.0 .07 Replica exchange at step 11900 time 23.80000 Repl 0 <-> 1 dE_term = -8.993e-01 (kT) dpV = -1.605e-04 d = -8.994e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .12 .02 .10 .05 .01 .99 Atom distribution over 5 domains: av 24899 stddev 231 min 24648 max 25230 Replica exchange at step 12000 time 24.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .47 .02 .08 .13 .39 .06 .05 Replica exchange at step 12100 time 24.20000 Repl 0 <-> 1 dE_term = 1.340e+00 (kT) dpV = -5.662e-06 d = 1.340e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .26 .04 .28 .16 .48 .24 1.0 1.0 Replica exchange at step 12200 time 24.40000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 .02 .08 1.0 .16 .07 .06 Replica exchange at step 12300 time 24.60000 Repl 0 <-> 1 dE_term = 7.779e-01 (kT) dpV = -5.779e-05 d = 7.778e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .46 .03 .16 .03 .06 .02 .24 .94 Atom distribution over 5 domains: av 24899 stddev 249 min 24594 max 25258 Replica exchange at step 12400 time 24.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .01 .01 .44 1.0 1.0 .76 .01 Replica exchange at step 12500 time 25.00000 Repl 0 <-> 1 dE_term = 1.155e+00 (kT) dpV = 2.075e-04 d = 1.155e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .31 .67 .85 .16 .11 .09 .08 1.0 Atom distribution over 5 domains: av 24899 stddev 260 min 24649 max 25208 Replica exchange at step 12600 time 25.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .14 .51 .07 .21 .07 .18 .02 Replica exchange at step 12700 time 25.40000 Repl 0 <-> 1 dE_term = -4.165e-01 (kT) dpV = -7.263e-05 d = -4.165e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .12 .03 .04 .17 .02 1.0 .95 Atom distribution over 5 domains: av 24899 stddev 257 min 24642 max 25218 Replica exchange at step 12800 time 25.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .47 .72 .05 .02 .24 .03 Replica exchange at step 12900 time 25.80000 Repl 0 <-> 1 dE_term = -1.486e+00 (kT) dpV = 6.076e-05 d = -1.485e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .06 .00 .23 .27 .05 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 269 min 24654 max 25250 Replica exchange at step 13000 time 26.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .11 1.0 .59 .54 .01 .02 .01 Replica exchange at step 13100 time 26.20000 Repl 0 <-> 1 dE_term = 1.595e-01 (kT) dpV = -3.219e-05 d = 1.595e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .85 .03 .01 .27 .99 1.0 .32 1.0 Replica exchange at step 13200 time 26.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .06 .02 .23 1.0 .02 .03 .12 Replica exchange at step 13300 time 26.60000 Repl 0 <-> 1 dE_term = -7.545e-01 (kT) dpV = 8.007e-05 d = -7.544e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 1.0 .26 1.0 .94 .40 .98 Atom distribution over 5 domains: av 24899 stddev 341 min 24433 max 25333 Replica exchange at step 13400 time 26.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .22 .31 .22 .11 .22 .91 Replica exchange at step 13500 time 27.00000 Repl 0 <-> 1 dE_term = -3.320e+00 (kT) dpV = 3.655e-05 d = -3.320e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .00 .02 .90 .00 .02 .97 Atom distribution over 5 domains: av 24899 stddev 238 min 24673 max 25194 Replica exchange at step 13600 time 27.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .51 .06 .25 .13 1.0 1.0 .07 Replica exchange at step 13700 time 27.40000 Repl 0 <-> 1 dE_term = 3.454e-02 (kT) dpV = -1.001e-04 d = 3.444e-02 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .97 .01 .04 .01 1.0 .06 .01 1.0 Atom distribution over 5 domains: av 24899 stddev 225 min 24636 max 25202 Replica exchange at step 13800 time 27.60000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .04 1.0 .05 .75 .12 .32 Replica exchange at step 13900 time 27.80000 Repl 0 <-> 1 dE_term = 2.599e+00 (kT) dpV = 1.224e-04 d = 2.599e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .07 .00 .00 .19 .01 .01 .01 1.0 Replica exchange at step 14000 time 28.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .04 1.0 1.0 .07 .05 .06 .07 Replica exchange at step 14100 time 28.20000 Repl 0 <-> 1 dE_term = 2.991e+00 (kT) dpV = 2.722e-04 d = 2.991e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .05 .12 .00 .32 .04 .13 .01 1.0 Replica exchange at step 14200 time 28.40000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 .13 1.0 .70 .04 .07 .21 Replica exchange at step 14300 time 28.60000 Repl 0 <-> 1 dE_term = 4.685e+00 (kT) dpV = 2.083e-04 d = 4.686e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 1.0 .02 .18 .09 .04 .66 1.0 Replica exchange at step 14400 time 28.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .08 .02 .15 .03 .51 1.0 1.0 Replica exchange at step 14500 time 29.00000 Repl 0 <-> 1 dE_term = 8.203e-02 (kT) dpV = -5.329e-05 d = 8.197e-02 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .92 .47 .83 .05 .00 .00 .13 .95 Replica exchange at step 14600 time 29.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .00 .27 .08 .04 .49 1.0 .00 Replica exchange at step 14700 time 29.40000 Repl 0 <-> 1 dE_term = 3.093e+00 (kT) dpV = -1.005e-04 d = 3.093e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .05 .01 .02 .05 .00 .03 .04 1.0 Replica exchange at step 14800 time 29.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .73 .08 .06 .15 .59 .01 .02 Replica exchange at step 14900 time 29.80000 Repl 0 <-> 1 dE_term = 6.998e+00 (kT) dpV = 1.220e-05 d = 6.998e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 .03 .28 .36 .04 .47 1.0 1.0 Replica exchange at step 15000 time 30.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .04 .35 .01 .03 .37 .23 .02 Replica exchange at step 15100 time 30.20000 Repl 0 <-> 1 dE_term = 2.800e+00 (kT) dpV = 3.008e-05 d = 2.800e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .06 .43 .27 1.0 .01 .10 .44 1.0 Replica exchange at step 15200 time 30.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .01 1.0 .12 .05 .90 .59 .17 Replica exchange at step 15300 time 30.60000 Repl 0 <-> 1 dE_term = 1.086e-01 (kT) dpV = -1.254e-04 d = 1.085e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .90 .46 .53 .52 .07 .01 .19 .96 Atom distribution over 5 domains: av 24899 stddev 180 min 24723 max 25129 Replica exchange at step 15400 time 30.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .06 .36 .07 .05 .47 .25 .02 Replica exchange at step 15500 time 31.00000 Repl 0 <-> 1 dE_term = 4.732e+00 (kT) dpV = 2.542e-04 d = 4.732e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .01 .06 .00 .36 .04 .45 1.0 Replica exchange at step 15600 time 31.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .53 .01 .04 .04 .40 .38 .10 Replica exchange at step 15700 time 31.40000 Repl 0 <-> 1 dE_term = 2.709e+00 (kT) dpV = -7.168e-05 d = 2.709e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .07 .07 .27 1.0 1.0 .02 .16 .95 Replica exchange at step 15800 time 31.60000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .11 .03 .19 .08 .08 1.0 .15 Replica exchange at step 15900 time 31.80000 Repl 0 <-> 1 dE_term = 1.796e+00 (kT) dpV = 4.982e-06 d = 1.796e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .17 .01 .06 .00 1.0 .00 .16 .94 Replica exchange at step 16000 time 32.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .11 1.0 1.0 1.0 .03 1.0 .29 Replica exchange at step 16100 time 32.20000 Repl 0 <-> 1 dE_term = -4.668e-01 (kT) dpV = 3.896e-05 d = -4.668e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .01 .07 .16 .52 .01 .10 1.0 Atom distribution over 5 domains: av 24899 stddev 194 min 24691 max 25108 Replica exchange at step 16200 time 32.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .10 .01 .08 .15 .45 .03 .05 Replica exchange at step 16300 time 32.60000 Repl 0 <-> 1 dE_term = -1.255e+00 (kT) dpV = -1.896e-04 d = -1.256e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .01 .33 1.0 .10 .04 .16 .92 Atom distribution over 5 domains: av 24899 stddev 255 min 24567 max 25225 Replica exchange at step 16400 time 32.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .01 .47 .03 .21 1.0 .10 .02 Replica exchange at step 16500 time 33.00000 Repl 0 <-> 1 dE_term = 4.945e-01 (kT) dpV = 2.056e-04 d = 4.947e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .61 .01 .11 .16 .03 .07 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 218 min 24717 max 25146 Replica exchange at step 16600 time 33.20000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .34 .09 .57 .50 .77 .94 .29 Replica exchange at step 16700 time 33.40000 Repl 0 <-> 1 dE_term = 4.054e+00 (kT) dpV = -1.989e-04 d = 4.053e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .01 1.0 .02 .15 .01 .02 .92 Replica exchange at step 16800 time 33.60000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr 1.0 .61 .39 1.0 1.0 1.0 1.0 Replica exchange at step 16900 time 33.80000 Repl 0 <-> 1 dE_term = 1.322e+00 (kT) dpV = -9.474e-06 d = 1.322e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .27 .00 .13 .03 1.0 .00 .04 .97 Replica exchange at step 17000 time 34.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .01 .95 .02 .79 1.0 .26 .05 Replica exchange at step 17100 time 34.20000 Repl 0 <-> 1 dE_term = 3.311e+00 (kT) dpV = 1.556e-04 d = 3.312e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .01 .95 .03 .00 .03 .03 1.0 Replica exchange at step 17200 time 34.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .01 .04 .07 .84 .52 .82 Replica exchange at step 17300 time 34.60000 Repl 0 <-> 1 dE_term = 5.036e+00 (kT) dpV = 3.292e-04 d = 5.036e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .73 .24 .02 .12 .06 .71 .97 Replica exchange at step 17400 time 34.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .04 1.0 .02 .04 .36 .25 .04 Replica exchange at step 17500 time 35.00000 Repl 0 <-> 1 dE_term = 3.901e+00 (kT) dpV = 1.769e-04 d = 3.902e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .08 .56 .02 1.0 .01 .04 .97 Replica exchange at step 17600 time 35.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .06 .08 .97 .02 .83 .20 .06 Replica exchange at step 17700 time 35.40000 Repl 0 <-> 1 dE_term = 2.785e+00 (kT) dpV = -1.518e-05 d = 2.785e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .06 .57 .01 .16 1.0 .01 .04 1.0 Replica exchange at step 17800 time 35.60000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .10 .65 .21 .16 .04 .89 .54 Replica exchange at step 17900 time 35.80000 Repl 0 <-> 1 dE_term = 1.685e+00 (kT) dpV = -1.358e-04 d = 1.685e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .19 1.0 .03 .01 .43 .04 .02 1.0 Replica exchange at step 18000 time 36.00000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .10 .30 .41 .42 .02 .16 1.0 Replica exchange at step 18100 time 36.20000 Repl 0 <-> 1 dE_term = 2.802e+00 (kT) dpV = 1.371e-04 d = 2.802e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .06 .01 .09 .22 .25 .01 1.0 .98 Replica exchange at step 18200 time 36.40000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .48 .24 1.0 .28 .10 .19 1.0 Replica exchange at step 18300 time 36.60000 Repl 0 <-> 1 dE_term = 4.466e-01 (kT) dpV = 1.645e-04 d = 4.468e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .64 .11 .94 .43 .37 .02 .14 .96 Atom distribution over 5 domains: av 24899 stddev 185 min 24719 max 25083 Replica exchange at step 18400 time 36.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .13 .22 .10 .60 1.0 .02 .16 Replica exchange at step 18500 time 37.00000 Repl 0 <-> 1 dE_term = 6.982e-01 (kT) dpV = -6.185e-05 d = 6.981e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .50 .36 .02 .07 .01 .01 .01 .94 Replica exchange at step 18600 time 37.20000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .15 .51 1.0 1.0 .04 .02 .20 Replica exchange at step 18700 time 37.40000 Repl 0 <-> 1 dE_term = 7.466e-01 (kT) dpV = -1.788e-04 d = 7.464e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .47 .18 .10 .01 .06 .02 .01 .98 Replica exchange at step 18800 time 37.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .41 .10 .02 .01 .57 1.0 .63 Replica exchange at step 18900 time 37.80000 Repl 0 <-> 1 dE_term = 1.657e+00 (kT) dpV = -1.110e-04 d = 1.657e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .19 .01 .01 .94 .14 .69 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 253 min 24651 max 25254 Replica exchange at step 19000 time 38.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .02 .37 .05 1.0 .00 .02 .32 Replica exchange at step 19100 time 38.20000 Repl 0 <-> 1 dE_term = 4.116e+00 (kT) dpV = -7.325e-07 d = 4.116e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 .02 .11 .04 .53 1.0 .22 .97 Replica exchange at step 19200 time 38.40000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .05 .32 .11 1.0 .32 .02 .34 Replica exchange at step 19300 time 38.60000 Repl 0 <-> 1 dE_term = 2.276e+00 (kT) dpV = 4.696e-05 d = 2.276e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .10 .01 .06 .08 1.0 .03 .08 .95 Replica exchange at step 19400 time 38.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .02 .04 .25 .02 .05 .05 .01 Replica exchange at step 19500 time 39.00000 Repl 0 <-> 1 dE_term = 1.017e+00 (kT) dpV = -7.325e-05 d = 1.017e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .36 .93 .03 .05 1.0 .49 .13 .99 Replica exchange at step 19600 time 39.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .17 .03 1.0 .01 .02 .01 Replica exchange at step 19700 time 39.40000 Repl 0 <-> 1 dE_term = 3.626e+00 (kT) dpV = 1.085e-05 d = 3.626e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .03 .12 .04 .06 .96 1.0 .61 .99 Replica exchange at step 19800 time 39.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .04 .02 1.0 .01 .40 .13 Replica exchange at step 19900 time 39.80000 Repl 0 <-> 1 dE_term = 1.201e+00 (kT) dpV = 2.674e-04 d = 1.201e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .30 .12 .34 .02 1.0 .07 1.0 .96 Replica exchange at step 20000 time 40.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .02 .02 .08 .08 .03 .22 Replica exchange at step 20100 time 40.20000 Repl 0 <-> 1 dE_term = 4.085e+00 (kT) dpV = 3.950e-05 d = 4.085e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .02 .01 1.0 .15 .52 .31 1.0 1.0 Replica exchange at step 20200 time 40.40000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .47 .01 1.0 .30 .69 .02 .12 Replica exchange at step 20300 time 40.60000 Repl 0 <-> 1 dE_term = 4.310e+00 (kT) dpV = 2.270e-05 d = 4.310e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .01 .19 .08 .24 .24 .79 .56 1.0 Replica exchange at step 20400 time 40.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .39 .60 .18 .00 .13 .01 .10 Replica exchange at step 20500 time 41.00000 Repl 0 <-> 1 dE_term = 4.298e+00 (kT) dpV = 2.828e-05 d = 4.298e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 .20 .04 1.0 .34 1.0 .23 .97 Replica exchange at step 20600 time 41.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .33 1.0 .08 .01 .16 .04 Replica exchange at step 20700 time 41.40000 Repl 0 <-> 1 dE_term = 2.087e+00 (kT) dpV = -2.973e-05 d = 2.087e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .12 .02 .78 .02 .05 1.0 .08 1.0 Replica exchange at step 20800 time 41.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .79 .09 .01 .49 .07 .43 .18 Replica exchange at step 20900 time 41.80000 Repl 0 <-> 1 dE_term = -3.527e-01 (kT) dpV = -2.836e-04 d = -3.530e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .56 .48 .40 .02 .00 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 267 min 24624 max 25251 Replica exchange at step 21000 time 42.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .00 .12 1.0 .12 1.0 1.0 Replica exchange at step 21100 time 42.20000 Repl 0 <-> 1 dE_term = -5.800e-01 (kT) dpV = 1.385e-04 d = -5.798e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .03 .01 .14 .00 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 171 min 24717 max 25129 Replica exchange at step 21200 time 42.40000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .08 1.0 .25 .12 .02 .09 Replica exchange at step 21300 time 42.60000 Repl 0 <-> 1 dE_term = -1.256e+00 (kT) dpV = -1.194e-04 d = -1.256e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .39 .01 .16 .56 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 154 min 24733 max 25043 Replica exchange at step 21400 time 42.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .14 1.0 .05 .01 .00 .19 1.0 Replica exchange at step 21500 time 43.00000 Repl 0 <-> 1 dE_term = -7.791e-01 (kT) dpV = -9.754e-05 d = -7.792e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .38 .04 .08 .67 .18 1.0 .98 Atom distribution over 5 domains: av 24899 stddev 189 min 24695 max 25100 Replica exchange at step 21600 time 43.20000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .89 .03 .30 1.0 .29 .46 .38 Replica exchange at step 21700 time 43.40000 Repl 0 <-> 1 dE_term = 2.220e+00 (kT) dpV = 1.852e-04 d = 2.220e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .11 1.0 .34 .03 .02 .35 .28 1.0 Replica exchange at step 21800 time 43.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .02 .02 .43 .40 .32 .05 Replica exchange at step 21900 time 43.80000 Repl 0 <-> 1 dE_term = 1.652e+00 (kT) dpV = 6.386e-05 d = 1.652e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .19 .76 1.0 .01 .03 .39 .46 .95 Replica exchange at step 22000 time 44.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 1.0 .01 .22 .33 .06 .14 Replica exchange at step 22100 time 44.20000 Repl 0 <-> 1 dE_term = 1.476e+00 (kT) dpV = -4.919e-05 d = 1.476e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .23 .44 .11 .40 .09 .11 .06 1.0 Atom distribution over 5 domains: av 24899 stddev 231 min 24569 max 25219 Replica exchange at step 22200 time 44.40000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .03 .73 1.0 .14 .38 .04 .69 Replica exchange at step 22300 time 44.60000 Repl 0 <-> 1 dE_term = 1.266e+00 (kT) dpV = -4.470e-05 d = 1.266e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .28 .03 .06 .96 .18 .05 .01 .89 Replica exchange at step 22400 time 44.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .46 .37 .60 .02 .00 1.0 .07 Replica exchange at step 22500 time 45.00000 Repl 0 <-> 1 dE_term = 5.017e-01 (kT) dpV = -6.677e-05 d = 5.016e-01 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .61 .00 .03 .26 1.0 .01 .01 1.0 Replica exchange at step 22600 time 45.20000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .34 1.0 .05 .01 .67 1.0 Replica exchange at step 22700 time 45.40000 Repl 0 <-> 1 dE_term = 1.334e+00 (kT) dpV = 2.144e-04 d = 1.334e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .26 .01 .27 .00 .29 .01 .02 1.0 Replica exchange at step 22800 time 45.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .04 .10 .35 .25 .01 .63 1.0 Replica exchange at step 22900 time 45.80000 Repl 0 <-> 1 dE_term = -1.384e+00 (kT) dpV = 2.808e-04 d = -1.384e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .04 .04 .04 .39 .15 .07 .97 Atom distribution over 5 domains: av 24899 stddev 152 min 24699 max 25009 Replica exchange at step 23000 time 46.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .18 .79 .01 .00 1.0 .03 Replica exchange at step 23100 time 46.20000 Repl 0 <-> 1 dE_term = 9.180e-02 (kT) dpV = -2.951e-05 d = 9.177e-02 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .91 1.0 .12 .04 .12 .07 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 212 min 24725 max 25226 Replica exchange at step 23200 time 46.40000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 .22 .49 .44 .01 .08 .51 Replica exchange at step 23300 time 46.60000 Repl 0 <-> 1 dE_term = 2.163e+00 (kT) dpV = -2.286e-04 d = 2.163e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .11 1.0 .22 .00 .58 .96 1.0 .93 Replica exchange at step 23400 time 46.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 .08 .16 .28 .01 .00 .10 Replica exchange at step 23500 time 47.00000 Repl 0 <-> 1 dE_term = 1.645e+00 (kT) dpV = -2.068e-04 d = 1.645e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .19 .10 .15 .11 1.0 .36 1.0 1.0 Replica exchange at step 23600 time 47.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 1.0 .06 .47 .00 .05 .27 Replica exchange at step 23700 time 47.40000 Repl 0 <-> 1 dE_term = 1.956e+00 (kT) dpV = 3.971e-05 d = 1.956e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .14 .07 .30 .10 .27 1.0 .51 .96 Replica exchange at step 23800 time 47.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 .01 .28 .68 .01 .01 .24 Replica exchange at step 23900 time 47.80000 Repl 0 <-> 1 dE_term = 3.165e-03 (kT) dpV = -1.259e-05 d = 3.153e-03 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .28 .07 .06 .02 1.0 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 152 min 24721 max 25026 Replica exchange at step 24000 time 48.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .09 .19 .20 .07 .01 .02 1.0 Replica exchange at step 24100 time 48.20000 Repl 0 <-> 1 dE_term = 4.067e+00 (kT) dpV = 5.842e-05 d = 4.067e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 .32 .13 .05 .04 1.0 .06 .96 Replica exchange at step 24200 time 48.40000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .40 .24 1.0 .12 .10 .04 .08 Replica exchange at step 24300 time 48.60000 Repl 0 <-> 1 dE_term = 4.259e+00 (kT) dpV = 1.321e-04 d = 4.259e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .01 .32 .05 .02 .18 .73 1.0 1.0 Replica exchange at step 24400 time 48.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .20 .57 .40 .05 .16 .13 Replica exchange at step 24500 time 49.00000 Repl 0 <-> 1 dE_term = 6.468e-03 (kT) dpV = -2.972e-05 d = 6.439e-03 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .99 .33 .28 .04 .01 1.0 .02 .94 Atom distribution over 5 domains: av 24899 stddev 167 min 24734 max 25085 Replica exchange at step 24600 time 49.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .01 .36 .09 1.0 .56 .05 .34 Replica exchange at step 24700 time 49.40000 Repl 0 <-> 1 dE_term = 2.796e+00 (kT) dpV = 9.412e-05 d = 2.796e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .06 .46 .62 .02 .32 .01 .04 .97 Replica exchange at step 24800 time 49.60000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .14 1.0 .05 .01 1.0 .07 .03 Replica exchange at step 24900 time 49.80000 Repl 0 <-> 1 dE_term = 1.412e+00 (kT) dpV = -3.134e-05 d = 1.412e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .24 .38 .06 .07 .09 .04 .38 1.0 Replica exchange at step 25000 time 50.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .06 .04 .02 1.0 .05 .00 .08 Replica exchange at step 25100 time 50.20000 Repl 0 <-> 1 dE_term = 2.133e+00 (kT) dpV = 7.093e-05 d = 2.133e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .12 1.0 .08 .00 .14 1.0 1.0 .95 Replica exchange at step 25200 time 50.40000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .53 .07 .01 .98 .25 .13 .24 Replica exchange at step 25300 time 50.60000 Repl 0 <-> 1 dE_term = 2.244e+00 (kT) dpV = -1.158e-05 d = 2.244e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .11 .06 1.0 .09 .00 .00 .03 1.0 Replica exchange at step 25400 time 50.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .32 .00 1.0 1.0 1.0 .05 .61 Replica exchange at step 25500 time 51.00000 Repl 0 <-> 1 dE_term = 3.755e+00 (kT) dpV = 2.217e-04 d = 3.755e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .02 .73 .51 .10 .67 .09 .16 1.0 Replica exchange at step 25600 time 51.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .43 .01 .00 .02 .45 .89 .02 Replica exchange at step 25700 time 51.40000 Repl 0 <-> 1 dE_term = 9.040e+00 (kT) dpV = 4.806e-04 d = 9.041e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .18 1.0 .12 .15 .08 .28 1.0 Replica exchange at step 25800 time 51.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .95 .09 .68 .24 .04 .09 .02 Replica exchange at step 25900 time 51.80000 Repl 0 <-> 1 dE_term = 5.369e+00 (kT) dpV = 1.804e-04 d = 5.369e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .00 .29 .09 .00 1.0 .29 .64 .99 Replica exchange at step 26000 time 52.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .01 .00 .12 1.0 .30 .05 .31 Replica exchange at step 26100 time 52.20000 Repl 0 <-> 1 dE_term = 2.450e-01 (kT) dpV = -2.227e-04 d = 2.448e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .78 .09 .05 .20 .01 .01 .49 .91 Atom distribution over 5 domains: av 24899 stddev 180 min 24717 max 25085 Replica exchange at step 26200 time 52.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .04 .02 .00 .07 1.0 .08 .08 Replica exchange at step 26300 time 52.60000 Repl 0 <-> 1 dE_term = 4.080e+00 (kT) dpV = 3.513e-05 d = 4.080e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 1.0 .04 .19 .04 1.0 .06 1.0 Replica exchange at step 26400 time 52.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .69 .48 .00 .34 .08 .04 1.0 Replica exchange at step 26500 time 53.00000 Repl 0 <-> 1 dE_term = 3.986e+00 (kT) dpV = 8.947e-05 d = 3.986e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 .44 .74 .31 .01 .03 1.0 1.0 Replica exchange at step 26600 time 53.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .26 .03 .08 1.0 1.0 .32 .03 Replica exchange at step 26700 time 53.40000 Repl 0 <-> 1 dE_term = 1.995e+00 (kT) dpV = 1.567e-05 d = 1.995e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .14 .05 .12 .07 .07 .03 .12 .96 Replica exchange at step 26800 time 53.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .04 .15 .02 .15 .03 .06 .00 Replica exchange at step 26900 time 53.80000 Repl 0 <-> 1 dE_term = 4.862e+00 (kT) dpV = 1.825e-04 d = 4.863e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .40 1.0 .07 .00 .08 .30 .99 Replica exchange at step 27000 time 54.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .02 .03 .05 .22 .08 .15 .01 Replica exchange at step 27100 time 54.20000 Repl 0 <-> 1 dE_term = 6.834e+00 (kT) dpV = 4.515e-04 d = 6.834e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .00 .59 .57 .08 .31 .02 .30 .99 Replica exchange at step 27200 time 54.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .04 .01 .19 .83 .03 1.0 .00 Replica exchange at step 27300 time 54.60000 Repl 0 <-> 1 dE_term = 9.260e-01 (kT) dpV = 1.723e-04 d = 9.261e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .40 .64 .00 .00 .14 .12 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 204 min 24638 max 25131 Replica exchange at step 27400 time 54.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .24 1.0 .04 .24 .84 .02 Replica exchange at step 27500 time 55.00000 Repl 0 <-> 1 dE_term = -1.067e+00 (kT) dpV = 1.359e-04 d = -1.067e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .22 .13 .30 .10 .12 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 221 min 24689 max 25136 Replica exchange at step 27600 time 55.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .00 .32 .00 .05 .01 .32 1.0 Replica exchange at step 27700 time 55.40000 Repl 0 <-> 1 dE_term = -8.543e-01 (kT) dpV = -5.834e-05 d = -8.543e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .73 1.0 .31 .63 .92 .08 .94 Atom distribution over 5 domains: av 24899 stddev 243 min 24634 max 25194 Replica exchange at step 27800 time 55.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .15 .00 .03 .00 .03 .03 Replica exchange at step 27900 time 55.80000 Repl 0 <-> 1 dE_term = -1.886e+00 (kT) dpV = -1.223e-04 d = -1.886e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 1.0 1.0 1.0 1.0 .41 .06 .98 Atom distribution over 5 domains: av 24899 stddev 200 min 24703 max 25165 Replica exchange at step 28000 time 56.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .03 .01 .29 .14 .03 .01 .39 Replica exchange at step 28100 time 56.20000 Repl 0 <-> 1 dE_term = 2.532e+00 (kT) dpV = 3.340e-05 d = 2.532e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .08 1.0 .09 .53 .06 .09 .00 .94 Replica exchange at step 28200 time 56.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .00 .03 .00 .09 .48 .71 .38 Replica exchange at step 28300 time 56.60000 Repl 0 <-> 1 dE_term = -5.423e-02 (kT) dpV = -8.339e-05 d = -5.431e-02 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .07 1.0 .24 .21 .09 .02 1.0 Atom distribution over 5 domains: av 24899 stddev 175 min 24730 max 25077 Replica exchange at step 28400 time 56.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .00 1.0 .08 .72 1.0 1.0 .02 Replica exchange at step 28500 time 57.00000 Repl 0 <-> 1 dE_term = 1.811e+00 (kT) dpV = -1.183e-04 d = 1.811e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .16 .06 .04 .01 1.0 .01 .03 1.0 Replica exchange at step 28600 time 57.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .04 .01 1.0 .39 1.0 .08 .03 Replica exchange at step 28700 time 57.40000 Repl 0 <-> 1 dE_term = 8.559e-01 (kT) dpV = -3.232e-04 d = 8.556e-01 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .43 .04 1.0 .01 .16 1.0 .02 .93 Replica exchange at step 28800 time 57.60000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .27 1.0 1.0 .01 .02 1.0 .01 Replica exchange at step 28900 time 57.80000 Repl 0 <-> 1 dE_term = 3.231e+00 (kT) dpV = 3.140e-04 d = 3.232e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .03 .09 .02 .42 .05 .31 1.0 Replica exchange at step 29000 time 58.00000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .41 1.0 .01 .00 1.0 .02 Replica exchange at step 29100 time 58.20000 Repl 0 <-> 1 dE_term = 4.207e+00 (kT) dpV = 5.075e-05 d = 4.207e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .01 1.0 1.0 .11 .66 .07 .16 1.0 Replica exchange at step 29200 time 58.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .67 .18 .18 .01 .11 .01 Replica exchange at step 29300 time 58.60000 Repl 0 <-> 1 dE_term = 4.073e+00 (kT) dpV = -2.570e-05 d = 4.073e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 .02 1.0 .02 .22 .53 .34 1.0 Replica exchange at step 29400 time 58.80000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .62 .32 .01 .78 .44 .04 Replica exchange at step 29500 time 59.00000 Repl 0 <-> 1 dE_term = 9.335e-01 (kT) dpV = 1.091e-04 d = 9.336e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .39 .03 .18 .02 .12 .01 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 174 min 24752 max 25121 Replica exchange at step 29600 time 59.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .07 .01 .05 .13 .02 .05 .11 Replica exchange at step 29700 time 59.40000 Repl 0 <-> 1 dE_term = 1.444e-01 (kT) dpV = -1.088e-04 d = 1.443e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .87 .04 1.0 .01 .69 .53 .75 .96 Atom distribution over 5 domains: av 24899 stddev 169 min 24758 max 25071 Replica exchange at step 29800 time 59.60000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .06 1.0 .24 .18 .03 .02 .00 Replica exchange at step 29900 time 59.80000 Repl 0 <-> 1 dE_term = 2.537e+00 (kT) dpV = 2.401e-05 d = 2.537e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .08 .13 .16 .01 1.0 1.0 .07 .97 Replica exchange at step 30000 time 60.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr .03 .50 .00 1.0 1.0 1.0 1.0 Replica exchange at step 30100 time 60.20000 Repl 0 <-> 1 dE_term = 8.860e-01 (kT) dpV = -1.833e-04 d = 8.859e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .41 .18 .00 .47 .83 .01 .01 .92 Replica exchange at step 30200 time 60.40000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .08 1.0 .37 .01 .00 .61 .02 Replica exchange at step 30300 time 60.60000 Repl 0 <-> 1 dE_term = 2.124e+00 (kT) dpV = -1.126e-04 d = 2.124e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .12 .07 .03 .12 1.0 .03 1.0 1.0 Replica exchange at step 30400 time 60.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .02 .05 .58 .07 .00 .28 .66 Replica exchange at step 30500 time 61.00000 Repl 0 <-> 1 dE_term = 1.950e+00 (kT) dpV = -8.353e-05 d = 1.950e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .14 .01 .02 .25 .19 .49 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 231 min 24679 max 25171 Replica exchange at step 30600 time 61.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .25 .07 .81 .00 .12 .59 Replica exchange at step 30700 time 61.40000 Repl 0 <-> 1 dE_term = 1.036e+00 (kT) dpV = 1.151e-04 d = 1.036e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .36 .79 .24 .40 1.0 .41 1.0 .97 Atom distribution over 5 domains: av 24899 stddev 197 min 24701 max 25183 Replica exchange at step 30800 time 61.60000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .09 .08 .09 .79 .14 .26 .22 Replica exchange at step 30900 time 61.80000 Repl 0 <-> 1 dE_term = 1.608e+00 (kT) dpV = 3.238e-04 d = 1.608e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .20 .00 .30 .61 .01 .07 .02 .96 Replica exchange at step 31000 time 62.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .04 .04 .19 .08 1.0 .12 Replica exchange at step 31100 time 62.20000 Repl 0 <-> 1 dE_term = 4.645e-01 (kT) dpV = 5.136e-05 d = 4.645e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .63 .16 1.0 1.0 .17 .00 .01 1.0 Atom distribution over 5 domains: av 24899 stddev 241 min 24630 max 25186 Replica exchange at step 31200 time 62.40000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .12 .01 1.0 1.0 .08 .62 1.0 Replica exchange at step 31300 time 62.60000 Repl 0 <-> 1 dE_term = 3.471e-01 (kT) dpV = -1.361e-04 d = 3.470e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .71 .28 .01 .18 .03 .03 .15 .99 Replica exchange at step 31400 time 62.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .28 .69 .02 .09 .01 .01 .06 Replica exchange at step 31500 time 63.00000 Repl 0 <-> 1 dE_term = 1.733e+00 (kT) dpV = 9.692e-05 d = 1.733e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .18 .09 .00 .61 .32 .41 .09 .98 Replica exchange at step 31600 time 63.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .02 .85 .00 .13 .01 .02 .03 Replica exchange at step 31700 time 63.40000 Repl 0 <-> 1 dE_term = 4.608e+00 (kT) dpV = 6.898e-05 d = 4.609e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .31 .62 .43 1.0 .83 .06 .94 Replica exchange at step 31800 time 63.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .02 .01 .00 .31 .13 .95 .01 Replica exchange at step 31900 time 63.80000 Repl 0 <-> 1 dE_term = 3.741e+00 (kT) dpV = -1.705e-05 d = 3.741e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 1.0 1.0 1.0 .05 .28 .18 .98 Replica exchange at step 32000 time 64.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .05 1.0 .01 1.0 .01 .02 .09 Replica exchange at step 32100 time 64.20000 Repl 0 <-> 1 dE_term = -9.092e-01 (kT) dpV = -1.505e-04 d = -9.093e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .03 .12 .13 .02 .74 1.0 .97 Atom distribution over 5 domains: av 24899 stddev 169 min 24725 max 25099 Replica exchange at step 32200 time 64.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .13 .05 .02 .07 .52 .01 .59 Replica exchange at step 32300 time 64.60000 Repl 0 <-> 1 dE_term = 1.388e+00 (kT) dpV = 1.136e-04 d = 1.388e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .25 .07 .30 .02 .03 .70 .00 .96 Atom distribution over 5 domains: av 24899 stddev 215 min 24680 max 25140 Replica exchange at step 32400 time 64.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .33 .55 1.0 .04 .04 .27 1.0 Replica exchange at step 32500 time 65.00000 Repl 0 <-> 1 dE_term = -3.328e+00 (kT) dpV = -7.019e-05 d = -3.328e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .58 .20 .05 .00 1.0 .05 1.0 Atom distribution over 5 domains: av 24899 stddev 177 min 24729 max 25160 Replica exchange at step 32600 time 65.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .11 1.0 .26 1.0 .03 .08 .07 Replica exchange at step 32700 time 65.40000 Repl 0 <-> 1 dE_term = 2.078e+00 (kT) dpV = 1.064e-06 d = 2.078e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .13 .09 .12 .01 .09 .08 .07 .91 Replica exchange at step 32800 time 65.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .01 .43 .02 1.0 1.0 .08 .01 Writing checkpoint, step 32840 at Wed Jan 13 23:14:16 2021 Replica exchange at step 32900 time 65.80000 Repl 0 <-> 1 dE_term = -3.154e-01 (kT) dpV = -2.068e-04 d = -3.156e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .03 .11 .26 .00 .17 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 270 min 24621 max 25190 Replica exchange at step 33000 time 66.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .49 .22 1.0 .25 .03 .26 Replica exchange at step 33100 time 66.20000 Repl 0 <-> 1 dE_term = -1.779e+00 (kT) dpV = 9.302e-05 d = -1.779e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .22 .36 .04 1.0 .90 .93 Atom distribution over 5 domains: av 24899 stddev 159 min 24754 max 25070 Replica exchange at step 33200 time 66.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr .02 .11 .02 1.0 .06 .40 .41 Replica exchange at step 33300 time 66.60000 Repl 0 <-> 1 dE_term = 3.200e+00 (kT) dpV = 1.152e-04 d = 3.200e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .04 .12 .02 1.0 .00 .01 .11 1.0 Replica exchange at step 33400 time 66.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .43 .00 .02 .13 1.0 .12 .27 Replica exchange at step 33500 time 67.00000 Repl 0 <-> 1 dE_term = 5.010e+00 (kT) dpV = 2.528e-04 d = 5.010e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .02 .98 1.0 .13 .54 .07 1.0 Replica exchange at step 33600 time 67.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .50 .00 .16 .33 .08 .09 .33 Replica exchange at step 33700 time 67.40000 Repl 0 <-> 1 dE_term = 5.796e+00 (kT) dpV = 3.424e-04 d = 5.797e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 1.0 .19 .02 .16 .13 .63 .99 Replica exchange at step 33800 time 67.60000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .00 1.0 .34 .00 .34 .09 Replica exchange at step 33900 time 67.80000 Repl 0 <-> 1 dE_term = 2.273e+00 (kT) dpV = 8.251e-05 d = 2.273e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .10 .01 1.0 .03 .05 .02 .88 .95 Replica exchange at step 34000 time 68.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .08 1.0 .56 1.0 .01 .91 .03 Replica exchange at step 34100 time 68.20000 Repl 0 <-> 1 dE_term = 4.725e-01 (kT) dpV = 2.460e-04 d = 4.727e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .62 .16 .01 .01 .02 .01 .05 1.0 Atom distribution over 5 domains: av 24899 stddev 269 min 24599 max 25277 Replica exchange at step 34200 time 68.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .06 .09 .16 .49 .01 1.0 .00 Replica exchange at step 34300 time 68.60000 Repl 0 <-> 1 dE_term = 1.116e+00 (kT) dpV = -8.285e-05 d = 1.116e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .33 .16 .02 .08 .09 .04 .43 1.0 Replica exchange at step 34400 time 68.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .43 .61 1.0 .78 .04 .37 .02 Replica exchange at step 34500 time 69.00000 Repl 0 <-> 1 dE_term = 2.659e+00 (kT) dpV = 1.461e-04 d = 2.660e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .07 .02 .28 .01 .01 .03 1.0 .92 Replica exchange at step 34600 time 69.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .48 1.0 .00 1.0 .00 .37 .01 Replica exchange at step 34700 time 69.40000 Repl 0 <-> 1 dE_term = 1.659e+00 (kT) dpV = 1.299e-04 d = 1.660e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .19 .06 1.0 1.0 .21 1.0 .06 1.0 Replica exchange at step 34800 time 69.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .00 .04 .02 .10 .03 .29 .02 Replica exchange at step 34900 time 69.80000 Repl 0 <-> 1 dE_term = -2.170e-01 (kT) dpV = -1.698e-05 d = -2.171e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .46 .30 .02 .35 .62 .00 .94 Atom distribution over 5 domains: av 24899 stddev 181 min 24746 max 25099 Replica exchange at step 35000 time 70.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .02 .41 .34 .00 1.0 .00 Replica exchange at step 35100 time 70.20000 Repl 0 <-> 1 dE_term = 8.179e-01 (kT) dpV = -1.547e-05 d = 8.179e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .44 .13 .05 .09 .75 .63 .17 1.0 Atom distribution over 5 domains: av 24899 stddev 191 min 24686 max 25090 Replica exchange at step 35200 time 70.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .03 .01 .32 .80 .00 .01 .14 Replica exchange at step 35300 time 70.60000 Repl 0 <-> 1 dE_term = 8.457e-01 (kT) dpV = -6.969e-06 d = 8.457e-01 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .43 .05 .09 1.0 .01 .57 .12 .98 Replica exchange at step 35400 time 70.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .10 1.0 1.0 .06 .02 .89 .13 Replica exchange at step 35500 time 71.00000 Repl 0 <-> 1 dE_term = -1.909e+00 (kT) dpV = -1.305e-04 d = -1.909e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .02 .58 .01 .16 .10 1.0 Atom distribution over 5 domains: av 24899 stddev 222 min 24699 max 25246 Replica exchange at step 35600 time 71.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .03 .33 .24 1.0 .27 1.0 .45 Replica exchange at step 35700 time 71.40000 Repl 0 <-> 1 dE_term = 4.380e+00 (kT) dpV = 5.630e-05 d = 4.380e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 .49 .66 .36 .14 .01 .40 1.0 Replica exchange at step 35800 time 71.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .01 .04 .01 .06 1.0 .01 1.0 Replica exchange at step 35900 time 71.80000 Repl 0 <-> 1 dE_term = 6.404e+00 (kT) dpV = 3.313e-04 d = 6.405e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 .03 .03 .49 .06 .08 1.0 .89 Replica exchange at step 36000 time 72.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .16 .06 .85 .14 .00 .01 Replica exchange at step 36100 time 72.20000 Repl 0 <-> 1 dE_term = -1.156e-01 (kT) dpV = -3.432e-04 d = -1.159e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .00 .09 .18 .04 .14 .23 1.0 Atom distribution over 5 domains: av 24899 stddev 118 min 24815 max 24995 Replica exchange at step 36200 time 72.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .48 1.0 .02 .06 .06 .60 1.0 Replica exchange at step 36300 time 72.60000 Repl 0 <-> 1 dE_term = 2.392e+00 (kT) dpV = 2.946e-04 d = 2.392e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .09 .27 .32 .01 .00 1.0 .55 .88 Replica exchange at step 36400 time 72.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .15 .02 .85 .52 .00 .22 .00 Replica exchange at step 36500 time 73.00000 Repl 0 <-> 1 dE_term = 3.506e+00 (kT) dpV = -1.217e-04 d = 3.506e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .03 .79 1.0 .16 .43 1.0 .01 1.0 Replica exchange at step 36600 time 73.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .02 .00 .09 .00 .00 .43 .55 Replica exchange at step 36700 time 73.40000 Repl 0 <-> 1 dE_term = 8.194e-01 (kT) dpV = -3.010e-04 d = 8.191e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .44 .09 .04 .09 1.0 1.0 .00 .99 Atom distribution over 5 domains: av 24899 stddev 247 min 24595 max 25181 Replica exchange at step 36800 time 73.60000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .01 .27 1.0 .25 1.0 .68 Replica exchange at step 36900 time 73.80000 Repl 0 <-> 1 dE_term = 4.235e+00 (kT) dpV = 1.184e-04 d = 4.235e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .01 .16 .06 1.0 .22 .25 .44 .92 Replica exchange at step 37000 time 74.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .01 .07 .01 .00 .14 .41 Replica exchange at step 37100 time 74.20000 Repl 0 <-> 1 dE_term = 5.622e-01 (kT) dpV = -7.591e-05 d = 5.621e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .57 .01 .09 .83 1.0 1.0 .01 1.0 Atom distribution over 5 domains: av 24899 stddev 143 min 24766 max 25028 Replica exchange at step 37200 time 74.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .50 1.0 .20 .02 .01 1.0 1.0 Replica exchange at step 37300 time 74.60000 Repl 0 <-> 1 dE_term = 1.220e+00 (kT) dpV = 1.365e-04 d = 1.220e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .30 .21 .35 .24 .74 1.0 .02 .97 Replica exchange at step 37400 time 74.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 .00 .06 .55 .01 .02 1.0 Replica exchange at step 37500 time 75.00000 Repl 0 <-> 1 dE_term = -8.767e-01 (kT) dpV = 1.244e-04 d = -8.766e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .75 .34 1.0 .15 .59 .18 1.0 Atom distribution over 5 domains: av 24899 stddev 192 min 24691 max 25132 Replica exchange at step 37600 time 75.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .00 .00 .00 .05 .39 .15 1.0 Replica exchange at step 37700 time 75.40000 Repl 0 <-> 1 dE_term = 3.328e-01 (kT) dpV = 2.282e-04 d = 3.330e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .72 1.0 1.0 .85 .01 .06 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 218 min 24691 max 25215 Replica exchange at step 37800 time 75.60000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .01 1.0 .10 .03 .07 .07 .05 Replica exchange at step 37900 time 75.80000 Repl 0 <-> 1 dE_term = -2.706e-01 (kT) dpV = -3.843e-04 d = -2.710e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .20 .00 .13 .01 .24 .52 1.0 Atom distribution over 5 domains: av 24899 stddev 237 min 24595 max 25226 Replica exchange at step 38000 time 76.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .15 .07 .78 .03 .90 .01 .22 Replica exchange at step 38100 time 76.20000 Repl 0 <-> 1 dE_term = 4.007e+00 (kT) dpV = 3.519e-04 d = 4.007e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 .81 .02 .04 .00 .01 1.0 .94 Replica exchange at step 38200 time 76.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .28 .30 .54 .54 1.0 .04 Replica exchange at step 38300 time 76.60000 Repl 0 <-> 1 dE_term = 5.549e+00 (kT) dpV = 3.119e-04 d = 5.550e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .22 .04 .38 .21 .01 .12 .94 Replica exchange at step 38400 time 76.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .03 1.0 .98 1.0 .19 .05 .01 Replica exchange at step 38500 time 77.00000 Repl 0 <-> 1 dE_term = 3.075e+00 (kT) dpV = 1.479e-04 d = 3.075e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .05 .04 .07 .05 .00 .02 .79 1.0 Replica exchange at step 38600 time 77.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .00 .35 .04 .07 .98 .02 .01 Replica exchange at step 38700 time 77.40000 Repl 0 <-> 1 dE_term = -3.799e-01 (kT) dpV = -1.215e-04 d = -3.800e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .03 .19 .33 .03 1.0 .93 Atom distribution over 5 domains: av 24899 stddev 208 min 24632 max 25108 Replica exchange at step 38800 time 77.60000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .58 1.0 .22 .02 .08 .02 .21 Replica exchange at step 38900 time 77.80000 Repl 0 <-> 1 dE_term = 5.935e+00 (kT) dpV = -5.359e-05 d = 5.935e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .00 1.0 .01 1.0 .54 1.0 .06 .96 Replica exchange at step 39000 time 78.00000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .37 1.0 1.0 .03 .04 .05 .03 Replica exchange at step 39100 time 78.20000 Repl 0 <-> 1 dE_term = 7.410e+00 (kT) dpV = -1.313e-04 d = 7.410e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .74 .00 .89 .14 .60 .12 1.0 Replica exchange at step 39200 time 78.40000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .49 1.0 .06 .03 .03 .01 Replica exchange at step 39300 time 78.60000 Repl 0 <-> 1 dE_term = 3.843e+00 (kT) dpV = 3.729e-04 d = 3.843e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .02 .32 .00 .05 .43 1.0 1.0 1.0 Replica exchange at step 39400 time 78.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .06 .12 .04 .01 .05 .12 Replica exchange at step 39500 time 79.00000 Repl 0 <-> 1 dE_term = 4.797e+00 (kT) dpV = 2.623e-04 d = 4.797e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .01 .08 .32 .09 .17 .89 .93 .93 Replica exchange at step 39600 time 79.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .22 .03 .14 .01 .04 .49 .00 Replica exchange at step 39700 time 79.40000 Repl 0 <-> 1 dE_term = 2.046e+00 (kT) dpV = 1.147e-04 d = 2.046e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .13 .04 .08 .45 1.0 .16 .20 1.0 Atom distribution over 5 domains: av 24899 stddev 188 min 24709 max 25124 Replica exchange at step 39800 time 79.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .25 .05 .03 .07 .43 .01 .17 Replica exchange at step 39900 time 79.80000 Repl 0 <-> 1 dE_term = -2.213e+00 (kT) dpV = -1.544e-04 d = -2.213e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .34 .05 .30 .34 .00 .69 .93 Atom distribution over 5 domains: av 24899 stddev 171 min 24768 max 25072 Replica exchange at step 40000 time 80.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .78 .06 .33 .10 1.0 .01 .00 Replica exchange at step 40100 time 80.20000 Repl 0 <-> 1 dE_term = 1.720e+00 (kT) dpV = 1.047e-04 d = 1.720e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .18 .03 .06 .00 .43 .70 .08 1.0 Replica exchange at step 40200 time 80.40000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .38 1.0 .56 1.0 .02 .65 .01 Replica exchange at step 40300 time 80.60000 Repl 0 <-> 1 dE_term = -1.058e+00 (kT) dpV = -2.349e-04 d = -1.058e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .19 .01 .02 1.0 .11 .73 .91 Atom distribution over 5 domains: av 24899 stddev 199 min 24609 max 25137 Replica exchange at step 40400 time 80.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .38 .66 .09 .59 .01 .75 .03 Replica exchange at step 40500 time 81.00000 Repl 0 <-> 1 dE_term = 3.903e+00 (kT) dpV = 3.968e-05 d = 3.903e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 .00 .04 1.0 .05 .00 .08 1.0 Replica exchange at step 40600 time 81.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 1.0 .08 .27 1.0 .01 .03 Replica exchange at step 40700 time 81.40000 Repl 0 <-> 1 dE_term = -3.404e-01 (kT) dpV = -3.276e-05 d = -3.404e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .02 1.0 .03 1.0 .79 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 198 min 24719 max 25175 Replica exchange at step 40800 time 81.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .04 .03 .41 .09 .02 .11 .76 Replica exchange at step 40900 time 81.80000 Repl 0 <-> 1 dE_term = -4.410e-01 (kT) dpV = 8.746e-05 d = -4.409e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .07 .35 .02 .15 .64 .37 1.0 Atom distribution over 5 domains: av 24899 stddev 183 min 24730 max 25141 Replica exchange at step 41000 time 82.00000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .02 .06 1.0 .69 .21 .24 .14 Replica exchange at step 41100 time 82.20000 Repl 0 <-> 1 dE_term = 2.593e-01 (kT) dpV = -1.316e-04 d = 2.592e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .77 .35 1.0 .04 .04 .10 .07 .92 Atom distribution over 5 domains: av 24899 stddev 186 min 24702 max 25130 Replica exchange at step 41200 time 82.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .16 .19 .01 1.0 .02 .02 1.0 Replica exchange at step 41300 time 82.60000 Repl 0 <-> 1 dE_term = 3.766e+00 (kT) dpV = 1.236e-04 d = 3.766e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .02 .01 1.0 .60 .37 1.0 .01 1.0 Replica exchange at step 41400 time 82.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .13 .32 .22 .09 .03 .14 .03 Replica exchange at step 41500 time 83.00000 Repl 0 <-> 1 dE_term = 1.836e+00 (kT) dpV = 1.458e-04 d = 1.837e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .16 .01 1.0 .12 .81 1.0 .00 1.0 Replica exchange at step 41600 time 83.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .07 .25 .05 .20 .31 .53 1.0 Replica exchange at step 41700 time 83.40000 Repl 0 <-> 1 dE_term = 3.743e+00 (kT) dpV = 2.933e-04 d = 3.743e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 1.0 .81 .04 .58 .02 .05 1.0 Replica exchange at step 41800 time 83.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .43 .00 .00 .14 .02 1.0 .17 Replica exchange at step 41900 time 83.80000 Repl 0 <-> 1 dE_term = 4.120e+00 (kT) dpV = 3.187e-04 d = 4.120e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .02 .18 .06 1.0 1.0 .71 .94 .93 Replica exchange at step 42000 time 84.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .10 .97 .08 .47 .01 .01 .19 Replica exchange at step 42100 time 84.20000 Repl 0 <-> 1 dE_term = 2.077e+00 (kT) dpV = 1.009e-04 d = 2.077e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .13 .16 .00 .03 .32 .74 .04 1.0 Replica exchange at step 42200 time 84.40000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .24 .07 .57 .04 .01 1.0 Replica exchange at step 42300 time 84.60000 Repl 0 <-> 1 dE_term = 6.875e+00 (kT) dpV = 1.367e-04 d = 6.875e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .81 .57 .03 .20 .14 .06 .99 Replica exchange at step 42400 time 84.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .54 .00 .55 .00 .10 1.0 .41 Replica exchange at step 42500 time 85.00000 Repl 0 <-> 1 dE_term = 2.886e+00 (kT) dpV = 1.450e-05 d = 2.886e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .06 .01 1.0 .00 1.0 .05 .03 .98 Replica exchange at step 42600 time 85.20000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 1.0 1.0 .01 .14 1.0 .00 Replica exchange at step 42700 time 85.40000 Repl 0 <-> 1 dE_term = 5.856e-01 (kT) dpV = 1.279e-04 d = 5.857e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .56 .16 .12 .17 .69 1.0 .46 .94 Replica exchange at step 42800 time 85.60000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .35 1.0 .97 .02 .96 .82 .15 Replica exchange at step 42900 time 85.80000 Repl 0 <-> 1 dE_term = 8.358e+00 (kT) dpV = 4.072e-04 d = 8.358e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .13 .09 .22 .03 .01 .05 .97 Replica exchange at step 43000 time 86.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .02 .50 .13 1.0 .15 1.0 .07 Replica exchange at step 43100 time 86.20000 Repl 0 <-> 1 dE_term = 2.569e+00 (kT) dpV = 6.615e-05 d = 2.569e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .08 1.0 .17 .06 .00 .10 .02 1.0 Replica exchange at step 43200 time 86.40000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .04 .01 1.0 .45 .03 1.0 Replica exchange at step 43300 time 86.60000 Repl 0 <-> 1 dE_term = 3.921e+00 (kT) dpV = -1.329e-04 d = 3.921e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .10 .67 .03 .02 .11 .09 .92 Replica exchange at step 43400 time 86.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .24 .00 .00 1.0 .01 .03 .15 Replica exchange at step 43500 time 87.00000 Repl 0 <-> 1 dE_term = 7.308e+00 (kT) dpV = 3.263e-04 d = 7.308e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 15 Repl pr .00 .23 .13 1.0 1.0 .92 .00 .99 Replica exchange at step 43600 time 87.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .22 .17 .03 .03 .11 .13 Replica exchange at step 43700 time 87.40000 Repl 0 <-> 1 dE_term = 1.423e+00 (kT) dpV = -1.620e-04 d = 1.423e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .24 .07 .19 .27 .50 1.0 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 207 min 24743 max 25142 Replica exchange at step 43800 time 87.60000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .02 .03 .07 .07 .01 .53 1.0 Replica exchange at step 43900 time 87.80000 Repl 0 <-> 1 dE_term = 4.348e+00 (kT) dpV = 2.601e-04 d = 4.348e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 .05 .01 1.0 .05 1.0 .02 1.0 Replica exchange at step 44000 time 88.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .06 .07 .05 .92 1.0 .05 1.0 Replica exchange at step 44100 time 88.20000 Repl 0 <-> 1 dE_term = 1.622e+00 (kT) dpV = -1.139e-04 d = 1.622e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .20 .23 1.0 .11 .04 .44 .01 .98 Atom distribution over 5 domains: av 24899 stddev 200 min 24697 max 25124 Replica exchange at step 44200 time 88.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .32 .02 .12 .08 .00 .43 .10 Replica exchange at step 44300 time 88.60000 Repl 0 <-> 1 dE_term = 5.282e-01 (kT) dpV = 2.172e-04 d = 5.284e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .59 .14 .01 .02 .04 .71 .03 1.0 Atom distribution over 5 domains: av 24899 stddev 178 min 24685 max 25092 Replica exchange at step 44400 time 88.80000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .00 1.0 .02 1.0 .02 .09 .24 Replica exchange at step 44500 time 89.00000 Repl 0 <-> 1 dE_term = -2.279e-01 (kT) dpV = 1.947e-05 d = -2.279e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 1.0 .07 .05 .05 1.0 .00 .93 Atom distribution over 5 domains: av 24899 stddev 178 min 24765 max 25143 Replica exchange at step 44600 time 89.20000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr 1.0 .27 .19 1.0 .33 .59 .82 Replica exchange at step 44700 time 89.40000 Repl 0 <-> 1 dE_term = 3.716e-02 (kT) dpV = -3.588e-04 d = 3.680e-02 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .96 .01 .00 1.0 .02 1.0 .00 .94 Atom distribution over 5 domains: av 24899 stddev 158 min 24775 max 25069 Replica exchange at step 44800 time 89.60000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .35 .38 1.0 1.0 1.0 1.0 .19 Replica exchange at step 44900 time 89.80000 Repl 0 <-> 1 dE_term = 4.252e+00 (kT) dpV = 1.805e-04 d = 4.253e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 .00 .00 .87 .48 .34 .05 1.0 Replica exchange at step 45000 time 90.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .25 1.0 .25 .03 .61 .01 .01 Replica exchange at step 45100 time 90.20000 Repl 0 <-> 1 dE_term = 2.669e+00 (kT) dpV = -9.936e-05 d = 2.669e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .07 1.0 .01 .01 .23 .77 1.0 1.0 Replica exchange at step 45200 time 90.40000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .64 .03 .07 .25 .94 .01 .25 Replica exchange at step 45300 time 90.60000 Repl 0 <-> 1 dE_term = 2.316e+00 (kT) dpV = -4.610e-05 d = 2.316e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .10 .05 1.0 .01 .17 1.0 .00 .97 Replica exchange at step 45400 time 90.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .00 .01 1.0 1.0 .02 1.0 Replica exchange at step 45500 time 91.00000 Repl 0 <-> 1 dE_term = 2.722e+00 (kT) dpV = 2.078e-05 d = 2.722e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .07 .10 .06 .02 .33 .03 .34 .99 Replica exchange at step 45600 time 91.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .06 .01 1.0 .03 .34 .03 .06 Replica exchange at step 45700 time 91.40000 Repl 0 <-> 1 dE_term = 1.407e-01 (kT) dpV = 8.240e-05 d = 1.407e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .87 1.0 .22 .67 .60 .00 .04 1.0 Atom distribution over 5 domains: av 24899 stddev 154 min 24682 max 25002 Replica exchange at step 45800 time 91.60000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .00 .14 1.0 .03 .02 1.0 1.0 Replica exchange at step 45900 time 91.80000 Repl 0 <-> 1 dE_term = 9.818e-01 (kT) dpV = -1.425e-05 d = 9.818e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .37 .17 .01 .01 .36 1.0 .15 1.0 Replica exchange at step 46000 time 92.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .39 .10 .03 .11 .10 .27 Replica exchange at step 46100 time 92.20000 Repl 0 <-> 1 dE_term = 3.920e+00 (kT) dpV = -3.328e-05 d = 3.920e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .02 .06 .00 1.0 .01 .07 .95 Replica exchange at step 46200 time 92.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 1.0 .20 .11 .25 .24 .35 Replica exchange at step 46300 time 92.60000 Repl 0 <-> 1 dE_term = 4.500e+00 (kT) dpV = 3.159e-05 d = 4.500e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .71 1.0 .01 .46 .07 .00 1.0 Replica exchange at step 46400 time 92.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .02 .01 1.0 .30 .02 .03 .62 Replica exchange at step 46500 time 93.00000 Repl 0 <-> 1 dE_term = 5.655e+00 (kT) dpV = 8.597e-05 d = 5.655e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 1.0 .28 .01 1.0 .20 .00 .98 Replica exchange at step 46600 time 93.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .10 .38 .01 1.0 .19 .04 .17 Replica exchange at step 46700 time 93.40000 Repl 0 <-> 1 dE_term = 3.806e+00 (kT) dpV = 1.530e-04 d = 3.806e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 .00 .31 .00 .03 1.0 .08 1.0 Replica exchange at step 46800 time 93.60000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 1.0 .00 .39 1.0 .06 .48 Replica exchange at step 46900 time 93.80000 Repl 0 <-> 1 dE_term = 3.658e+00 (kT) dpV = 8.798e-05 d = 3.658e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .03 .00 .80 .09 .05 .78 .61 1.0 Replica exchange at step 47000 time 94.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .30 .00 .09 .09 .08 .09 Replica exchange at step 47100 time 94.20000 Repl 0 <-> 1 dE_term = 1.188e+00 (kT) dpV = 2.404e-04 d = 1.188e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .30 .01 .17 1.0 1.0 .04 .09 .98 Atom distribution over 5 domains: av 24899 stddev 225 min 24675 max 25216 Replica exchange at step 47200 time 94.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .14 1.0 .00 .07 .18 .18 .81 Replica exchange at step 47300 time 94.60000 Repl 0 <-> 1 dE_term = 7.150e-01 (kT) dpV = -2.218e-04 d = 7.148e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .49 .02 .17 .24 .02 .03 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 208 min 24590 max 25106 Replica exchange at step 47400 time 94.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .06 .00 .10 .15 .06 .07 Replica exchange at step 47500 time 95.00000 Repl 0 <-> 1 dE_term = 1.915e+00 (kT) dpV = -1.400e-04 d = 1.915e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .15 .14 .44 .53 .66 .03 .01 1.0 Replica exchange at step 47600 time 95.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .49 .04 .01 .03 .04 .35 .64 Replica exchange at step 47700 time 95.40000 Repl 0 <-> 1 dE_term = 2.589e+00 (kT) dpV = -1.372e-04 d = 2.589e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .08 .03 1.0 .05 .07 .20 .78 1.0 Replica exchange at step 47800 time 95.60000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .03 .01 1.0 .04 .39 .04 .02 Replica exchange at step 47900 time 95.80000 Repl 0 <-> 1 dE_term = 4.454e-01 (kT) dpV = 6.204e-05 d = 4.454e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .64 1.0 .76 .17 .01 .08 .52 1.0 Atom distribution over 5 domains: av 24899 stddev 217 min 24686 max 25180 Replica exchange at step 48000 time 96.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .01 .00 .00 .07 .12 .00 .29 Replica exchange at step 48100 time 96.20000 Repl 0 <-> 1 dE_term = 1.879e+00 (kT) dpV = -3.849e-05 d = 1.879e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .15 .42 1.0 1.0 .04 .08 1.0 .93 Replica exchange at step 48200 time 96.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .00 .07 .14 .15 .02 .00 .54 Replica exchange at step 48300 time 96.60000 Repl 0 <-> 1 dE_term = -9.308e-01 (kT) dpV = 7.073e-05 d = -9.307e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .24 .11 1.0 .06 .02 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 194 min 24684 max 25160 Replica exchange at step 48400 time 96.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .02 .52 .29 1.0 .05 .01 .40 Replica exchange at step 48500 time 97.00000 Repl 0 <-> 1 dE_term = -5.574e-02 (kT) dpV = -1.203e-04 d = -5.586e-02 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .74 .15 .30 1.0 1.0 .89 Atom distribution over 5 domains: av 24899 stddev 163 min 24765 max 25107 Replica exchange at step 48600 time 97.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .25 .02 .04 .13 .66 .01 .20 Replica exchange at step 48700 time 97.40000 Repl 0 <-> 1 dE_term = -4.595e-01 (kT) dpV = -3.901e-05 d = -4.596e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 1.0 .13 .07 .01 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 214 min 24606 max 25109 Replica exchange at step 48800 time 97.60000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .84 .34 .72 .01 .36 .05 .09 Replica exchange at step 48900 time 97.80000 Repl 0 <-> 1 dE_term = 6.677e+00 (kT) dpV = 2.283e-04 d = 6.677e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 .09 .01 .01 .09 .12 .31 .92 Replica exchange at step 49000 time 98.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .34 1.0 .03 .02 .33 .02 .00 Replica exchange at step 49100 time 98.20000 Repl 0 <-> 1 dE_term = 5.021e+00 (kT) dpV = 1.485e-04 d = 5.021e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .01 .22 .43 .04 .01 1.0 .43 1.0 Replica exchange at step 49200 time 98.40000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .08 1.0 .03 .02 1.0 .01 .03 Replica exchange at step 49300 time 98.60000 Repl 0 <-> 1 dE_term = -5.440e-01 (kT) dpV = -6.434e-05 d = -5.441e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .80 .19 .13 .06 1.0 .06 .99 Atom distribution over 5 domains: av 24899 stddev 156 min 24782 max 25094 Replica exchange at step 49400 time 98.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .15 .04 .01 .01 1.0 .08 .08 Replica exchange at step 49500 time 99.00000 Repl 0 <-> 1 dE_term = 8.201e-01 (kT) dpV = 1.254e-04 d = 8.202e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .44 .12 .79 .48 .10 .18 .12 1.0 Atom distribution over 5 domains: av 24899 stddev 163 min 24758 max 25103 Replica exchange at step 49600 time 99.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .04 .09 .02 .02 .18 .97 .04 Replica exchange at step 49700 time 99.40000 Repl 0 <-> 1 dE_term = 2.216e-02 (kT) dpV = -9.188e-05 d = 2.207e-02 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .98 .13 .00 .00 .08 .00 1.0 .94 Atom distribution over 5 domains: av 24899 stddev 182 min 24743 max 25116 Replica exchange at step 49800 time 99.60000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .02 .02 .10 .55 .02 .26 .00 Replica exchange at step 49900 time 99.80000 Repl 0 <-> 1 dE_term = -4.427e-01 (kT) dpV = -3.903e-05 d = -4.428e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .03 .07 .08 .08 .16 .98 Atom distribution over 5 domains: av 24899 stddev 181 min 24773 max 25164 DD step 49999 load imb.: force 1.0% Step Time 50000 100.00000 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14 1.45112e+04 8.20518e+02 6.19272e+03 9.94223e+03 5.19384e+04 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.93353e+05 -1.25066e+04 -1.59109e+06 1.05986e+04 -1.31624e+06 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 2.67767e+05 -1.04847e+06 -1.02488e+06 3.38362e+02 -2.13686e+02 Pressure (bar) Constr. rmsd 1.32738e+02 2.91306e-05 Replica exchange at step 50000 time 100.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .02 .01 .03 1.0 .24 .14 .03 Replica exchange at step 50100 time 100.20000 Repl 0 <-> 1 dE_term = 2.246e+00 (kT) dpV = 2.100e-04 d = 2.246e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .11 .08 .46 .03 .19 .71 .16 1.0 Replica exchange at step 50200 time 100.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .07 .09 .00 .31 .63 .16 .05 Replica exchange at step 50300 time 100.60000 Repl 0 <-> 1 dE_term = 2.900e+00 (kT) dpV = -9.242e-05 d = 2.900e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .06 .10 1.0 .00 .03 .91 1.0 1.0 Replica exchange at step 50400 time 100.80000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .01 .96 .01 1.0 .38 .01 .01 Replica exchange at step 50500 time 101.00000 Repl 0 <-> 1 dE_term = 2.497e+00 (kT) dpV = -1.964e-04 d = 2.496e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .08 1.0 .39 .09 .18 .13 .08 .97 Replica exchange at step 50600 time 101.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .01 .01 .65 .04 .31 .22 .01 Replica exchange at step 50700 time 101.40000 Repl 0 <-> 1 dE_term = 2.095e+00 (kT) dpV = -5.389e-05 d = 2.095e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .12 1.0 .56 .06 .07 .01 .06 .96 Replica exchange at step 50800 time 101.60000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .07 .09 1.0 .00 .06 1.0 .02 Replica exchange at step 50900 time 101.80000 Repl 0 <-> 1 dE_term = 5.120e+00 (kT) dpV = 1.802e-04 d = 5.121e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 .28 .31 .02 .20 .00 .19 .94 Replica exchange at step 51000 time 102.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .08 .12 .30 .03 1.0 1.0 .25 Replica exchange at step 51100 time 102.20000 Repl 0 <-> 1 dE_term = 2.693e+00 (kT) dpV = 4.268e-05 d = 2.693e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .07 1.0 .10 .02 .03 .01 .01 1.0 Replica exchange at step 51200 time 102.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .01 .07 .29 .00 .07 .74 1.0 Replica exchange at step 51300 time 102.60000 Repl 0 <-> 1 dE_term = -1.376e-02 (kT) dpV = -5.456e-05 d = -1.382e-02 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .25 .01 .62 .02 .04 .91 Atom distribution over 5 domains: av 24899 stddev 190 min 24702 max 25091 Replica exchange at step 51400 time 102.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .07 .24 .20 .05 .17 .03 Replica exchange at step 51500 time 103.00000 Repl 0 <-> 1 dE_term = 1.163e+00 (kT) dpV = 2.638e-04 d = 1.163e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .31 .10 .34 .00 .02 1.0 .20 1.0 Replica exchange at step 51600 time 103.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .26 .01 .02 .02 .37 .02 .18 Replica exchange at step 51700 time 103.40000 Repl 0 <-> 1 dE_term = 3.613e+00 (kT) dpV = 1.687e-04 d = 3.613e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .06 .80 1.0 .25 .11 .39 .88 Replica exchange at step 51800 time 103.60000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .01 .55 1.0 1.0 .19 .06 Replica exchange at step 51900 time 103.80000 Repl 0 <-> 1 dE_term = 3.514e+00 (kT) dpV = -1.343e-05 d = 3.514e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .03 1.0 .12 .61 .07 .06 .27 1.0 Replica exchange at step 52000 time 104.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .06 .01 1.0 .13 .44 .38 Replica exchange at step 52100 time 104.20000 Repl 0 <-> 1 dE_term = 1.073e+00 (kT) dpV = 1.425e-05 d = 1.073e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .34 .24 .94 .21 .37 .01 .87 .96 Atom distribution over 5 domains: av 24899 stddev 274 min 24602 max 25225 Replica exchange at step 52200 time 104.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .14 .07 .01 .07 1.0 .06 Replica exchange at step 52300 time 104.60000 Repl 0 <-> 1 dE_term = 1.595e+00 (kT) dpV = -1.197e-05 d = 1.595e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .20 .08 .09 1.0 .46 .11 1.0 1.0 Replica exchange at step 52400 time 104.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .28 .00 .01 .03 .10 .01 .42 Replica exchange at step 52500 time 105.00000 Repl 0 <-> 1 dE_term = 1.157e+00 (kT) dpV = -7.293e-05 d = 1.157e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .31 .25 .05 1.0 .57 .01 .30 .95 Replica exchange at step 52600 time 105.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .39 .01 .16 .22 .09 .01 Replica exchange at step 52700 time 105.40000 Repl 0 <-> 1 dE_term = 4.760e+00 (kT) dpV = 1.447e-04 d = 4.760e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 .71 1.0 .34 .20 .05 1.0 .97 Replica exchange at step 52800 time 105.60000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .00 1.0 .09 .00 .04 1.0 .07 Replica exchange at step 52900 time 105.80000 Repl 0 <-> 1 dE_term = 1.870e+00 (kT) dpV = 1.010e-04 d = 1.870e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .15 .08 .09 1.0 .03 .04 1.0 1.0 Replica exchange at step 53000 time 106.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .51 .01 .03 .24 1.0 .08 Replica exchange at step 53100 time 106.20000 Repl 0 <-> 1 dE_term = 2.725e-02 (kT) dpV = -5.264e-05 d = 2.720e-02 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .97 .53 .05 .07 .28 .06 1.0 .89 Atom distribution over 5 domains: av 24899 stddev 237 min 24693 max 25237 Replica exchange at step 53200 time 106.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .03 .00 .60 .06 .18 .08 Replica exchange at step 53300 time 106.60000 Repl 0 <-> 1 dE_term = 7.732e-01 (kT) dpV = 1.056e-04 d = 7.733e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .46 1.0 .11 .06 .09 .91 .05 1.0 Replica exchange at step 53400 time 106.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .02 .13 .01 1.0 .04 .23 1.0 Replica exchange at step 53500 time 107.00000 Repl 0 <-> 1 dE_term = -2.025e+00 (kT) dpV = 8.317e-05 d = -2.025e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .13 .01 .43 .43 .79 .07 .93 Atom distribution over 5 domains: av 24899 stddev 165 min 24725 max 25107 Replica exchange at step 53600 time 107.20000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 1.0 1.0 .12 .01 .18 .03 Replica exchange at step 53700 time 107.40000 Repl 0 <-> 1 dE_term = 4.440e+00 (kT) dpV = 2.148e-04 d = 4.440e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .04 .07 .20 .04 .08 .37 1.0 Replica exchange at step 53800 time 107.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .53 .02 .35 .02 .01 1.0 .69 Replica exchange at step 53900 time 107.80000 Repl 0 <-> 1 dE_term = 4.048e+00 (kT) dpV = -9.248e-05 d = 4.048e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 .16 .11 1.0 .05 1.0 .37 .94 Replica exchange at step 54000 time 108.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .08 .01 .38 .16 .05 .05 1.0 Replica exchange at step 54100 time 108.20000 Repl 0 <-> 1 dE_term = 1.558e+00 (kT) dpV = -8.968e-05 d = 1.557e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .21 .13 .23 .08 .30 .02 .56 .92 Atom distribution over 5 domains: av 24899 stddev 183 min 24688 max 25077 Replica exchange at step 54200 time 108.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .28 .00 .28 .43 .20 .13 .02 Replica exchange at step 54300 time 108.60000 Repl 0 <-> 1 dE_term = 1.903e+00 (kT) dpV = -2.683e-05 d = 1.903e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .15 .93 1.0 .46 1.0 .04 1.0 .92 Replica exchange at step 54400 time 108.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .96 .00 .19 .04 .07 .01 .01 Replica exchange at step 54500 time 109.00000 Repl 0 <-> 1 dE_term = 5.969e+00 (kT) dpV = 1.077e-04 d = 5.969e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .07 .04 .18 .03 1.0 .57 1.0 Replica exchange at step 54600 time 109.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .11 .07 .08 .01 .11 .04 1.0 Replica exchange at step 54700 time 109.40000 Repl 0 <-> 1 dE_term = 5.607e+00 (kT) dpV = 1.363e-05 d = 5.607e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .00 .46 .84 .96 1.0 .15 .49 .89 Replica exchange at step 54800 time 109.60000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr .47 .12 .04 .03 1.0 .19 .01 Replica exchange at step 54900 time 109.80000 Repl 0 <-> 1 dE_term = 4.616e+00 (kT) dpV = -3.124e-04 d = 4.615e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .06 .00 .03 .10 .01 .00 .99 Atom distribution over 5 domains: av 24899 stddev 220 min 24666 max 25132 Replica exchange at step 55000 time 110.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .02 .08 .02 1.0 .04 1.0 1.0 Replica exchange at step 55100 time 110.20000 Repl 0 <-> 1 dE_term = 1.437e-01 (kT) dpV = 2.477e-04 d = 1.439e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .87 .20 .04 .24 1.0 .01 .35 .91 Atom distribution over 5 domains: av 24899 stddev 254 min 24647 max 25258 Replica exchange at step 55200 time 110.40000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 .05 .02 1.0 .11 .30 .09 Replica exchange at step 55300 time 110.60000 Repl 0 <-> 1 dE_term = 4.088e-01 (kT) dpV = -4.573e-05 d = 4.087e-01 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .66 .94 1.0 1.0 1.0 .01 .01 1.0 Replica exchange at step 55400 time 110.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .02 1.0 .02 .20 1.0 1.0 .28 Replica exchange at step 55500 time 111.00000 Repl 0 <-> 1 dE_term = -9.235e-02 (kT) dpV = 2.183e-04 d = -9.213e-02 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .02 .00 .03 .88 .02 .00 .86 Atom distribution over 5 domains: av 24899 stddev 177 min 24722 max 25111 Replica exchange at step 55600 time 111.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .84 1.0 .10 .69 .01 .38 1.0 Replica exchange at step 55700 time 111.40000 Repl 0 <-> 1 dE_term = 1.541e+00 (kT) dpV = -1.774e-04 d = 1.541e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 15 Repl pr .21 1.0 .04 1.0 .06 .80 .01 .97 Replica exchange at step 55800 time 111.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .72 .01 .04 .08 .22 .22 .01 Replica exchange at step 55900 time 111.80000 Repl 0 <-> 1 dE_term = 6.941e+00 (kT) dpV = -5.198e-05 d = 6.941e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 1.0 .01 .31 .01 .03 .02 .99 Replica exchange at step 56000 time 112.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 .07 .05 .13 1.0 1.0 .00 Replica exchange at step 56100 time 112.20000 Repl 0 <-> 1 dE_term = 2.190e+00 (kT) dpV = 1.397e-04 d = 2.190e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .11 .05 .08 .04 .01 1.0 .19 1.0 Replica exchange at step 56200 time 112.40000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .42 1.0 .10 1.0 .18 .01 .06 Replica exchange at step 56300 time 112.60000 Repl 0 <-> 1 dE_term = 1.291e+00 (kT) dpV = -1.888e-04 d = 1.291e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .28 .02 .06 .26 .67 .75 .74 1.0 Replica exchange at step 56400 time 112.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .46 .29 .59 .00 .09 .01 .39 Replica exchange at step 56500 time 113.00000 Repl 0 <-> 1 dE_term = -1.462e+00 (kT) dpV = -2.926e-04 d = -1.463e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .00 .00 .07 .58 .55 .11 1.0 Atom distribution over 5 domains: av 24899 stddev 261 min 24572 max 25248 Replica exchange at step 56600 time 113.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .27 .20 1.0 .00 .06 .26 .11 Replica exchange at step 56700 time 113.40000 Repl 0 <-> 1 dE_term = -5.018e-01 (kT) dpV = 3.115e-05 d = -5.018e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .15 1.0 .31 .07 .06 1.0 .97 Atom distribution over 5 domains: av 24899 stddev 258 min 24627 max 25238 Replica exchange at step 56800 time 113.60000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .04 .09 1.0 .00 1.0 .02 .01 Replica exchange at step 56900 time 113.80000 Repl 0 <-> 1 dE_term = -2.267e-01 (kT) dpV = 4.208e-05 d = -2.266e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .11 .05 .50 .10 .24 .78 1.0 Atom distribution over 5 domains: av 24899 stddev 209 min 24641 max 25192 Replica exchange at step 57000 time 114.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .44 .05 .15 .12 .11 .00 .13 Replica exchange at step 57100 time 114.20000 Repl 0 <-> 1 dE_term = -6.148e-01 (kT) dpV = -1.877e-04 d = -6.150e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .09 .00 1.0 .19 .90 .45 .97 Atom distribution over 5 domains: av 24899 stddev 246 min 24640 max 25198 Replica exchange at step 57200 time 114.40000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .07 .02 .59 .28 .03 .18 .04 Replica exchange at step 57300 time 114.60000 Repl 0 <-> 1 dE_term = -1.458e+00 (kT) dpV = 1.588e-04 d = -1.458e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .01 .05 .08 .87 .37 1.0 Atom distribution over 5 domains: av 24899 stddev 149 min 24758 max 25070 Replica exchange at step 57400 time 114.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .04 .09 .14 .08 .02 .23 Replica exchange at step 57500 time 115.00000 Repl 0 <-> 1 dE_term = 1.880e+00 (kT) dpV = -1.502e-04 d = 1.880e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .15 1.0 .01 .02 .14 .28 .16 .95 Atom distribution over 5 domains: av 24899 stddev 199 min 24648 max 25151 Replica exchange at step 57600 time 115.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .24 1.0 .76 1.0 .32 .01 .03 Replica exchange at step 57700 time 115.40000 Repl 0 <-> 1 dE_term = 3.095e+00 (kT) dpV = 1.133e-04 d = 3.095e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .05 .22 .04 .05 .00 .03 .02 1.0 Replica exchange at step 57800 time 115.60000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .11 .08 .69 1.0 .03 1.0 Replica exchange at step 57900 time 115.80000 Repl 0 <-> 1 dE_term = 1.433e+00 (kT) dpV = 2.278e-04 d = 1.433e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .24 .00 .14 .02 .02 .05 .08 .93 Replica exchange at step 58000 time 116.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .26 1.0 .31 1.0 .00 .08 .06 Replica exchange at step 58100 time 116.20000 Repl 0 <-> 1 dE_term = -1.388e+00 (kT) dpV = 3.820e-05 d = -1.388e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .18 .19 .03 1.0 1.0 .00 .97 Atom distribution over 5 domains: av 24899 stddev 195 min 24690 max 25120 Replica exchange at step 58200 time 116.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .52 .05 .06 .02 .04 .09 1.0 Replica exchange at step 58300 time 116.60000 Repl 0 <-> 1 dE_term = 5.526e+00 (kT) dpV = 1.141e-04 d = 5.526e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .67 1.0 .28 1.0 .02 .01 1.0 Replica exchange at step 58400 time 116.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .08 .04 .40 .09 .14 .17 .01 Replica exchange at step 58500 time 117.00000 Repl 0 <-> 1 dE_term = 2.087e+00 (kT) dpV = -3.365e-05 d = 2.087e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .12 .01 .05 .02 .04 .02 .24 .96 Replica exchange at step 58600 time 117.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .81 1.0 1.0 1.0 .03 1.0 .99 Replica exchange at step 58700 time 117.40000 Repl 0 <-> 1 dE_term = 2.717e+00 (kT) dpV = -3.179e-05 d = 2.717e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .07 .10 .01 .34 .44 .79 1.0 .99 Atom distribution over 5 domains: av 24899 stddev 218 min 24643 max 25142 Replica exchange at step 58800 time 117.60000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .00 1.0 .40 .01 .00 .00 1.0 Replica exchange at step 58900 time 117.80000 Repl 0 <-> 1 dE_term = -2.221e-01 (kT) dpV = 1.013e-04 d = -2.220e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .12 .00 .48 1.0 .34 .00 .90 Atom distribution over 5 domains: av 24899 stddev 206 min 24680 max 25127 Replica exchange at step 59000 time 118.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 1.0 .10 .03 .18 .20 .04 Replica exchange at step 59100 time 118.20000 Repl 0 <-> 1 dE_term = 1.541e-02 (kT) dpV = -1.383e-04 d = 1.528e-02 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .98 .06 .32 .32 .29 1.0 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 247 min 24664 max 25203 Replica exchange at step 59200 time 118.40000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .04 .70 1.0 1.0 .01 1.0 1.0 Replica exchange at step 59300 time 118.60000 Repl 0 <-> 1 dE_term = 4.483e+00 (kT) dpV = 2.550e-04 d = 4.483e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .16 .33 .01 .15 .07 .00 .97 Replica exchange at step 59400 time 118.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .26 .24 .02 .04 .11 .34 .27 Replica exchange at step 59500 time 119.00000 Repl 0 <-> 1 dE_term = 1.163e+00 (kT) dpV = 2.647e-04 d = 1.163e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .31 .01 1.0 .30 .06 .20 .03 .96 Atom distribution over 5 domains: av 24899 stddev 167 min 24775 max 25066 Replica exchange at step 59600 time 119.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .03 1.0 .14 .26 .02 .24 .62 Replica exchange at step 59700 time 119.40000 Repl 0 <-> 1 dE_term = -8.614e-01 (kT) dpV = -4.992e-05 d = -8.615e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .01 .12 .01 .06 .11 .04 1.0 Atom distribution over 5 domains: av 24899 stddev 218 min 24711 max 25228 Replica exchange at step 59800 time 119.60000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .58 .52 .10 .84 .06 .04 1.0 Replica exchange at step 59900 time 119.80000 Repl 0 <-> 1 dE_term = 1.502e+00 (kT) dpV = 2.648e-04 d = 1.502e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .22 .00 .66 .03 .04 .05 .19 .96 Replica exchange at step 60000 time 120.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .78 .08 1.0 .11 1.0 .06 Replica exchange at step 60100 time 120.20000 Repl 0 <-> 1 dE_term = -3.808e-01 (kT) dpV = 4.880e-04 d = -3.803e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .00 1.0 1.0 .01 .62 .05 .96 Atom distribution over 5 domains: av 24899 stddev 143 min 24779 max 25029 Replica exchange at step 60200 time 120.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .09 .01 .25 .05 .02 .00 1.0 Replica exchange at step 60300 time 120.60000 Repl 0 <-> 1 dE_term = -1.193e+00 (kT) dpV = -2.427e-04 d = -1.193e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .10 1.0 .08 .03 .07 .26 .91 Atom distribution over 5 domains: av 24899 stddev 182 min 24726 max 25100 Replica exchange at step 60400 time 120.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .02 .14 .24 1.0 .11 .00 .32 Replica exchange at step 60500 time 121.00000 Repl 0 <-> 1 dE_term = 3.089e+00 (kT) dpV = 1.868e-05 d = 3.089e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .05 .32 .35 .00 1.0 .85 .09 1.0 Replica exchange at step 60600 time 121.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .01 1.0 .06 1.0 .05 1.0 Replica exchange at step 60700 time 121.40000 Repl 0 <-> 1 dE_term = 4.183e+00 (kT) dpV = 1.051e-04 d = 4.183e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 1.0 1.0 .02 .03 .00 .17 1.0 Replica exchange at step 60800 time 121.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .00 .01 .12 .14 .37 .05 Replica exchange at step 60900 time 121.80000 Repl 0 <-> 1 dE_term = 1.304e+00 (kT) dpV = 4.236e-05 d = 1.304e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .27 .06 .69 .04 .17 .02 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 188 min 24693 max 25106 Replica exchange at step 61000 time 122.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .01 .05 .01 1.0 1.0 .00 .04 Replica exchange at step 61100 time 122.20000 Repl 0 <-> 1 dE_term = 2.526e+00 (kT) dpV = 9.227e-05 d = 2.526e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .08 .21 .36 .07 .02 .48 1.0 .97 Replica exchange at step 61200 time 122.40000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .09 .01 .22 .59 .15 .09 Replica exchange at step 61300 time 122.60000 Repl 0 <-> 1 dE_term = 2.336e+00 (kT) dpV = 1.931e-04 d = 2.336e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .10 .14 .01 .45 .06 1.0 .03 .95 Atom distribution over 5 domains: av 24899 stddev 241 min 24680 max 25185 Replica exchange at step 61400 time 122.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .07 .02 .11 .11 .10 .04 1.0 Replica exchange at step 61500 time 123.00000 Repl 0 <-> 1 dE_term = 3.446e+00 (kT) dpV = -2.284e-04 d = 3.446e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .03 1.0 .50 .09 .13 .18 .22 1.0 Replica exchange at step 61600 time 123.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .02 .00 .01 .03 .06 .00 1.0 Replica exchange at step 61700 time 123.40000 Repl 0 <-> 1 dE_term = 1.971e+00 (kT) dpV = 5.884e-06 d = 1.971e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .14 1.0 1.0 1.0 1.0 .62 .08 .91 Replica exchange at step 61800 time 123.60000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .01 .20 .01 .00 .01 .11 Replica exchange at step 61900 time 123.80000 Repl 0 <-> 1 dE_term = 4.330e-01 (kT) dpV = -1.300e-04 d = 4.328e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .65 1.0 .27 1.0 .34 1.0 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 170 min 24758 max 25123 Replica exchange at step 62000 time 124.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .02 .86 .50 .69 .07 .09 1.0 Replica exchange at step 62100 time 124.20000 Repl 0 <-> 1 dE_term = 2.255e+00 (kT) dpV = 1.686e-04 d = 2.255e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .10 .03 .09 .06 1.0 .75 .17 1.0 Atom distribution over 5 domains: av 24899 stddev 261 min 24687 max 25194 Replica exchange at step 62200 time 124.40000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .09 .05 .51 .10 .07 .00 .29 Replica exchange at step 62300 time 124.60000 Repl 0 <-> 1 dE_term = 1.642e+00 (kT) dpV = -9.025e-05 d = 1.642e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .19 .01 .39 .01 .01 1.0 1.0 .94 Replica exchange at step 62400 time 124.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .83 .08 1.0 1.0 .22 .01 Replica exchange at step 62500 time 125.00000 Repl 0 <-> 1 dE_term = 3.055e-01 (kT) dpV = -1.000e-04 d = 3.054e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .74 .02 1.0 .01 .14 1.0 .01 1.0 Atom distribution over 5 domains: av 24899 stddev 194 min 24660 max 25115 Replica exchange at step 62600 time 125.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .04 1.0 .02 .02 .22 .26 .37 Replica exchange at step 62700 time 125.40000 Repl 0 <-> 1 dE_term = 3.797e+00 (kT) dpV = 6.673e-05 d = 3.797e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .02 .02 .21 .69 .10 .13 .00 .96 Replica exchange at step 62800 time 125.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .97 .46 .01 .01 .39 .01 .11 Replica exchange at step 62900 time 125.80000 Repl 0 <-> 1 dE_term = 1.113e+00 (kT) dpV = -9.535e-05 d = 1.113e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .33 .03 .03 1.0 .09 1.0 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 201 min 24704 max 25150 Replica exchange at step 63000 time 126.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .09 1.0 1.0 1.0 .08 .34 Replica exchange at step 63100 time 126.20000 Repl 0 <-> 1 dE_term = 1.506e+00 (kT) dpV = 2.559e-04 d = 1.506e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .22 .04 1.0 .79 .03 .00 .00 1.0 Replica exchange at step 63200 time 126.40000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .07 .08 .72 .09 1.0 .10 .02 Replica exchange at step 63300 time 126.60000 Repl 0 <-> 1 dE_term = -3.899e-01 (kT) dpV = 6.696e-05 d = -3.898e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 15 Repl pr 1.0 .00 .01 .40 .09 1.0 1.0 .95 Atom distribution over 5 domains: av 24899 stddev 255 min 24627 max 25218 Replica exchange at step 63400 time 126.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .10 .05 .67 .02 .26 Replica exchange at step 63500 time 127.00000 Repl 0 <-> 1 dE_term = -3.358e-01 (kT) dpV = 1.472e-04 d = -3.357e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .20 .23 .02 .00 .01 .01 1.0 Atom distribution over 5 domains: av 24899 stddev 217 min 24663 max 25131 Replica exchange at step 63600 time 127.20000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .01 .03 .32 1.0 .25 .13 .48 Replica exchange at step 63700 time 127.40000 Repl 0 <-> 1 dE_term = -3.897e+00 (kT) dpV = -2.294e-04 d = -3.897e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .10 .19 .05 .09 .12 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 229 min 24691 max 25164 Replica exchange at step 63800 time 127.60000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .86 .01 .46 .09 .01 .01 .33 Replica exchange at step 63900 time 127.80000 Repl 0 <-> 1 dE_term = 4.432e+00 (kT) dpV = 2.075e-04 d = 4.432e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 .01 .35 .14 .07 .67 .45 .99 Replica exchange at step 64000 time 128.00000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .92 .00 .06 .52 .04 .04 .03 Replica exchange at step 64100 time 128.20000 Repl 0 <-> 1 dE_term = 5.628e+00 (kT) dpV = 8.982e-05 d = 5.628e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .00 1.0 .77 .08 .37 .26 1.0 1.0 Replica exchange at step 64200 time 128.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .00 .04 .28 .01 1.0 .94 Replica exchange at step 64300 time 128.60001 Repl 0 <-> 1 dE_term = 3.234e+00 (kT) dpV = 6.159e-06 d = 3.234e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .10 .68 .12 .01 .05 .04 .98 Replica exchange at step 64400 time 128.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .16 .00 .03 .40 .36 .05 .08 Replica exchange at step 64500 time 129.00000 Repl 0 <-> 1 dE_term = 4.102e+00 (kT) dpV = 2.366e-04 d = 4.102e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .02 .19 .06 .06 .02 .39 1.0 1.0 Replica exchange at step 64600 time 129.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .00 1.0 1.0 .00 .07 .25 Replica exchange at step 64700 time 129.39999 Repl 0 <-> 1 dE_term = 5.951e+00 (kT) dpV = 1.915e-04 d = 5.951e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 1.0 1.0 .52 .01 .01 .00 1.0 Replica exchange at step 64800 time 129.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .17 .01 .81 .01 1.0 1.0 .32 Replica exchange at step 64900 time 129.80000 Repl 0 <-> 1 dE_term = 1.024e+00 (kT) dpV = 6.697e-05 d = 1.024e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .36 .21 .04 1.0 .45 .73 .01 .94 Replica exchange at step 65000 time 130.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .06 .01 1.0 .05 .01 .23 .06 Replica exchange at step 65100 time 130.20000 Repl 0 <-> 1 dE_term = 3.888e-01 (kT) dpV = 3.389e-05 d = 3.888e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .68 .31 .11 .01 1.0 1.0 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 156 min 24728 max 25075 Replica exchange at step 65200 time 130.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .04 .09 1.0 .66 .06 .33 1.0 Writing checkpoint, step 65240 at Wed Jan 13 23:29:14 2021 Replica exchange at step 65300 time 130.60001 Repl 0 <-> 1 dE_term = 1.027e-01 (kT) dpV = 2.431e-04 d = 1.029e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .90 .01 .12 .01 .05 .41 1.0 .92 Atom distribution over 5 domains: av 24899 stddev 161 min 24765 max 25068 Replica exchange at step 65400 time 130.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .10 .21 .26 1.0 1.0 .05 .05 Replica exchange at step 65500 time 131.00000 Repl 0 <-> 1 dE_term = 1.764e+00 (kT) dpV = -3.009e-04 d = 1.764e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .17 .03 .10 .00 .21 .29 .02 .91 Replica exchange at step 65600 time 131.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .48 .81 .26 .85 .07 .34 .46 Replica exchange at step 65700 time 131.39999 Repl 0 <-> 1 dE_term = 2.337e+00 (kT) dpV = 8.191e-06 d = 2.337e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .10 .39 .01 .01 .10 .04 .00 1.0 Replica exchange at step 65800 time 131.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .52 .44 .19 .02 .41 .56 .46 Replica exchange at step 65900 time 131.80000 Repl 0 <-> 1 dE_term = 8.381e-01 (kT) dpV = 2.177e-04 d = 8.384e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 15 Repl pr .43 .06 .00 .08 .22 .00 .14 .96 Replica exchange at step 66000 time 132.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .03 .00 .11 .08 .77 .00 1.0 Replica exchange at step 66100 time 132.20000 Repl 0 <-> 1 dE_term = 2.034e+00 (kT) dpV = 1.157e-04 d = 2.034e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .13 1.0 .03 .04 1.0 .06 .02 .97 Replica exchange at step 66200 time 132.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .59 .04 .08 .11 .07 .18 .54 Replica exchange at step 66300 time 132.60001 Repl 0 <-> 1 dE_term = 2.633e+00 (kT) dpV = 1.815e-04 d = 2.633e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .07 .14 .12 1.0 .17 .02 .00 .96 Replica exchange at step 66400 time 132.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .11 .07 .24 .04 .93 .73 .04 Replica exchange at step 66500 time 133.00000 Repl 0 <-> 1 dE_term = 3.641e+00 (kT) dpV = 9.599e-05 d = 3.641e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .03 .22 1.0 .63 .37 .06 .01 1.0 Replica exchange at step 66600 time 133.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .00 .02 .02 .00 .15 1.0 .54 Replica exchange at step 66700 time 133.39999 Repl 0 <-> 1 dE_term = -1.545e+00 (kT) dpV = 1.807e-05 d = -1.545e+00 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .75 .22 1.0 .08 .02 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 227 min 24658 max 25139 Replica exchange at step 66800 time 133.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .42 .51 .02 .08 1.0 .07 1.0 Replica exchange at step 66900 time 133.80000 Repl 0 <-> 1 dE_term = 3.483e+00 (kT) dpV = 7.058e-05 d = 3.483e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .03 .00 .04 .44 .13 1.0 .03 .98 Replica exchange at step 67000 time 134.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .04 1.0 .05 .14 .08 1.0 .13 Replica exchange at step 67100 time 134.20000 Repl 0 <-> 1 dE_term = -1.231e+00 (kT) dpV = 1.559e-04 d = -1.231e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .24 .69 .21 .98 .02 .01 1.0 Atom distribution over 5 domains: av 24899 stddev 200 min 24675 max 25193 Replica exchange at step 67200 time 134.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .04 .08 .00 .23 .22 .05 .03 Replica exchange at step 67300 time 134.60001 Repl 0 <-> 1 dE_term = 9.367e-01 (kT) dpV = -3.778e-04 d = 9.363e-01 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .39 .03 1.0 .38 .10 .19 1.0 .94 Replica exchange at step 67400 time 134.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .13 .02 1.0 .05 .47 .12 .16 Replica exchange at step 67500 time 135.00000 Repl 0 <-> 1 dE_term = 3.412e-01 (kT) dpV = -2.351e-04 d = 3.409e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .71 1.0 .06 .06 .12 .45 .03 1.0 Atom distribution over 5 domains: av 24899 stddev 183 min 24713 max 25066 Replica exchange at step 67600 time 135.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .01 .45 .96 .02 .34 .08 Replica exchange at step 67700 time 135.39999 Repl 0 <-> 1 dE_term = 2.693e+00 (kT) dpV = -2.848e-05 d = 2.693e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .07 .94 .08 .25 .02 .02 .58 .95 Replica exchange at step 67800 time 135.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .40 .00 .08 .95 .48 .01 .04 Replica exchange at step 67900 time 135.80000 Repl 0 <-> 1 dE_term = 9.978e-01 (kT) dpV = 9.315e-05 d = 9.979e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .37 .05 .21 .15 .62 .02 .64 1.0 Replica exchange at step 68000 time 136.00000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .12 .00 .00 1.0 .23 .03 1.0 Replica exchange at step 68100 time 136.20000 Repl 0 <-> 1 dE_term = 1.598e+00 (kT) dpV = 1.082e-04 d = 1.598e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .20 .00 1.0 .14 .07 .02 .02 1.0 Replica exchange at step 68200 time 136.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .39 .27 .13 .03 .01 .88 .01 Replica exchange at step 68300 time 136.60001 Repl 0 <-> 1 dE_term = 1.803e+00 (kT) dpV = -2.488e-05 d = 1.803e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .16 .01 .01 .97 1.0 .01 .14 .98 Replica exchange at step 68400 time 136.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .05 .47 .18 .05 .75 .01 .12 Replica exchange at step 68500 time 137.00000 Repl 0 <-> 1 dE_term = 2.799e+00 (kT) dpV = 8.116e-05 d = 2.799e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .06 .00 .58 1.0 .02 .01 1.0 .94 Replica exchange at step 68600 time 137.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .51 .02 .04 .02 .03 .32 Replica exchange at step 68700 time 137.39999 Repl 0 <-> 1 dE_term = 4.695e+00 (kT) dpV = 3.471e-04 d = 4.695e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .01 1.0 .01 1.0 .17 .66 1.0 Replica exchange at step 68800 time 137.60001 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 1.0 .02 .27 .10 .73 1.0 Replica exchange at step 68900 time 137.80000 Repl 0 <-> 1 dE_term = 1.514e+00 (kT) dpV = 2.041e-04 d = 1.514e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .22 .00 1.0 .00 .43 .05 1.0 .99 Replica exchange at step 69000 time 138.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .09 .14 .23 1.0 .00 1.0 .02 Replica exchange at step 69100 time 138.20000 Repl 0 <-> 1 dE_term = -1.430e-01 (kT) dpV = 8.612e-05 d = -1.429e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .00 .64 .28 .44 .69 .04 .98 Atom distribution over 5 domains: av 24899 stddev 173 min 24702 max 25098 Replica exchange at step 69200 time 138.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .07 .57 .00 .01 .04 .04 .27 Replica exchange at step 69300 time 138.60001 Repl 0 <-> 1 dE_term = 5.161e+00 (kT) dpV = -1.069e-04 d = 5.161e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .02 .89 .50 .61 .03 .18 .98 Replica exchange at step 69400 time 138.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .02 .09 .01 .03 1.0 .03 1.0 Replica exchange at step 69500 time 139.00000 Repl 0 <-> 1 dE_term = 2.634e+00 (kT) dpV = 9.492e-05 d = 2.634e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .07 .20 1.0 .83 .11 .58 .42 1.0 Replica exchange at step 69600 time 139.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .13 .05 .01 .73 .14 .00 .01 Replica exchange at step 69700 time 139.39999 Repl 0 <-> 1 dE_term = 3.875e+00 (kT) dpV = 4.988e-05 d = 3.875e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 .06 1.0 .02 .05 .53 1.0 .97 Replica exchange at step 69800 time 139.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .02 .21 .01 .36 .23 .25 .04 Replica exchange at step 69900 time 139.80000 Repl 0 <-> 1 dE_term = 1.244e+00 (kT) dpV = -1.646e-04 d = 1.244e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .29 .00 1.0 .57 .04 .06 1.0 1.0 Replica exchange at step 70000 time 140.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .65 .54 .11 .10 1.0 .01 .04 Replica exchange at step 70100 time 140.20000 Repl 0 <-> 1 dE_term = -3.353e-01 (kT) dpV = -4.039e-05 d = -3.353e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .01 .07 .03 .01 .02 .16 .99 Atom distribution over 5 domains: av 24899 stddev 182 min 24743 max 25161 Replica exchange at step 70200 time 140.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .21 .11 .02 .02 1.0 .18 .32 Replica exchange at step 70300 time 140.60001 Repl 0 <-> 1 dE_term = 3.129e+00 (kT) dpV = 1.277e-04 d = 3.129e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .01 .79 .20 .35 .00 .14 1.0 Replica exchange at step 70400 time 140.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 1.0 .09 .31 1.0 1.0 .32 Replica exchange at step 70500 time 141.00000 Repl 0 <-> 1 dE_term = 1.454e+00 (kT) dpV = 2.143e-04 d = 1.454e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .23 .08 1.0 .26 .10 .13 .14 .96 Replica exchange at step 70600 time 141.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .01 .04 .31 .02 1.0 .23 Replica exchange at step 70700 time 141.39999 Repl 0 <-> 1 dE_term = 5.663e+00 (kT) dpV = 1.156e-04 d = 5.664e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 .33 1.0 .02 .03 .03 1.0 .98 Replica exchange at step 70800 time 141.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .04 .08 .04 .80 1.0 .01 .43 Replica exchange at step 70900 time 141.80000 Repl 0 <-> 1 dE_term = 3.211e+00 (kT) dpV = -3.144e-05 d = 3.211e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .04 .37 .19 .00 .70 .04 1.0 1.0 Replica exchange at step 71000 time 142.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .30 .09 .03 .10 .28 .10 .18 Replica exchange at step 71100 time 142.20000 Repl 0 <-> 1 dE_term = 5.215e+00 (kT) dpV = 1.335e-04 d = 5.215e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .02 .50 .00 .13 .03 .01 1.0 Replica exchange at step 71200 time 142.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .11 .19 .07 1.0 .31 .84 .08 Replica exchange at step 71300 time 142.60001 Repl 0 <-> 1 dE_term = 9.961e-01 (kT) dpV = 1.879e-04 d = 9.963e-01 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .37 .00 .01 .01 .55 .16 .02 .95 Replica exchange at step 71400 time 142.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .02 1.0 .07 .08 .12 1.0 1.0 Replica exchange at step 71500 time 143.00000 Repl 0 <-> 1 dE_term = 1.005e+00 (kT) dpV = 8.615e-05 d = 1.005e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .37 .00 .01 .06 1.0 1.0 .11 .92 Replica exchange at step 71600 time 143.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .24 1.0 .38 1.0 .07 .09 .22 Replica exchange at step 71700 time 143.39999 Repl 0 <-> 1 dE_term = 4.031e+00 (kT) dpV = -2.828e-05 d = 4.031e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .02 .02 .02 .01 .88 .03 .59 1.0 Atom distribution over 5 domains: av 24899 stddev 130 min 24767 max 25030 Replica exchange at step 71800 time 143.60001 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .20 .34 1.0 .24 .05 .02 .12 Replica exchange at step 71900 time 143.80000 Repl 0 <-> 1 dE_term = -1.124e+00 (kT) dpV = -9.831e-05 d = -1.124e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .46 .09 .17 .05 .01 .15 .99 Atom distribution over 5 domains: av 24899 stddev 167 min 24719 max 25082 Replica exchange at step 72000 time 144.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .73 .04 .62 .09 .89 .63 .40 Replica exchange at step 72100 time 144.20000 Repl 0 <-> 1 dE_term = -6.704e-01 (kT) dpV = 2.566e-04 d = -6.701e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .12 .01 .01 .03 .20 .01 .94 Atom distribution over 5 domains: av 24899 stddev 167 min 24755 max 25128 Replica exchange at step 72200 time 144.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 1.0 .01 .43 .54 1.0 .21 Replica exchange at step 72300 time 144.60001 Repl 0 <-> 1 dE_term = -4.099e-01 (kT) dpV = -3.448e-04 d = -4.102e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .06 .27 .01 .52 .01 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 169 min 24780 max 25157 Replica exchange at step 72400 time 144.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .04 .20 .00 .14 1.0 .04 Replica exchange at step 72500 time 145.00000 Repl 0 <-> 1 dE_term = -9.748e-01 (kT) dpV = 4.718e-05 d = -9.748e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .37 .10 .00 1.0 .15 .15 1.0 Atom distribution over 5 domains: av 24899 stddev 166 min 24746 max 25109 Replica exchange at step 72600 time 145.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 .02 1.0 .07 .07 .14 1.0 Replica exchange at step 72700 time 145.39999 Repl 0 <-> 1 dE_term = -2.732e+00 (kT) dpV = -5.013e-05 d = -2.732e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .48 .00 .01 .42 1.0 .95 Atom distribution over 5 domains: av 24899 stddev 220 min 24653 max 25198 Replica exchange at step 72800 time 145.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .12 .06 .23 .08 .28 .44 .01 Replica exchange at step 72900 time 145.80000 Repl 0 <-> 1 dE_term = -8.761e-01 (kT) dpV = -8.945e-05 d = -8.762e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .06 .16 .03 .08 .49 .41 .99 Atom distribution over 5 domains: av 24899 stddev 197 min 24639 max 25121 Replica exchange at step 73000 time 146.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .78 .02 .02 .02 .04 .01 .01 Replica exchange at step 73100 time 146.20000 Repl 0 <-> 1 dE_term = 5.272e+00 (kT) dpV = 1.295e-04 d = 5.272e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .01 .03 1.0 1.0 .05 .23 1.0 .93 Replica exchange at step 73200 time 146.39999 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .43 .04 .52 .91 .10 .14 Replica exchange at step 73300 time 146.60001 Repl 0 <-> 1 dE_term = 5.955e+00 (kT) dpV = 3.342e-04 d = 5.955e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 .14 .08 .06 .02 .11 .20 .99 Replica exchange at step 73400 time 146.80000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .03 .45 .01 .29 1.0 .24 .04 Replica exchange at step 73500 time 147.00000 Repl 0 <-> 1 dE_term = 5.768e+00 (kT) dpV = 3.416e-04 d = 5.768e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .01 .02 .01 .03 .03 .01 .99 Replica exchange at step 73600 time 147.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .41 .19 1.0 .25 .15 1.0 .00 Replica exchange at step 73700 time 147.39999 Repl 0 <-> 1 dE_term = 2.002e+00 (kT) dpV = 2.420e-04 d = 2.003e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .13 .34 .03 .06 .29 .11 .09 1.0 Replica exchange at step 73800 time 147.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .02 .26 .06 1.0 1.0 .01 .05 Replica exchange at step 73900 time 147.80000 Repl 0 <-> 1 dE_term = -5.706e-01 (kT) dpV = 2.143e-04 d = -5.704e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .02 .06 .26 .26 .24 .00 .92 Atom distribution over 5 domains: av 24899 stddev 238 min 24622 max 25259 Replica exchange at step 74000 time 148.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .05 .01 .13 .29 .07 .01 Replica exchange at step 74100 time 148.20000 Repl 0 <-> 1 dE_term = -1.582e+00 (kT) dpV = -3.452e-04 d = -1.582e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .12 .01 .26 .11 1.0 .00 1.0 Atom distribution over 5 domains: av 24899 stddev 163 min 24722 max 25069 Replica exchange at step 74200 time 148.39999 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .01 .07 .86 1.0 .27 1.0 .77 Replica exchange at step 74300 time 148.60001 Repl 0 <-> 1 dE_term = 5.474e+00 (kT) dpV = 1.990e-04 d = 5.474e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .91 .00 .21 1.0 .02 .00 .90 Replica exchange at step 74400 time 148.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .00 .14 .83 .07 .07 1.0 .01 Replica exchange at step 74500 time 149.00000 Repl 0 <-> 1 dE_term = 2.607e+00 (kT) dpV = 1.625e-04 d = 2.608e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .07 .11 .01 .76 .19 .21 .00 1.0 Replica exchange at step 74600 time 149.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .00 1.0 .11 .01 .02 .05 .36 Replica exchange at step 74700 time 149.39999 Repl 0 <-> 1 dE_term = 2.496e+00 (kT) dpV = 2.492e-04 d = 2.496e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .08 .03 .38 .72 1.0 .02 .00 .97 Replica exchange at step 74800 time 149.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .03 .12 .20 .01 .13 .64 .09 Replica exchange at step 74900 time 149.80000 Repl 0 <-> 1 dE_term = 1.990e+00 (kT) dpV = 2.979e-04 d = 1.990e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .14 .01 1.0 1.0 .03 1.0 1.0 1.0 Replica exchange at step 75000 time 150.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .09 .67 .07 .00 .01 .02 1.0 Replica exchange at step 75100 time 150.20000 Repl 0 <-> 1 dE_term = -2.346e+00 (kT) dpV = 2.303e-04 d = -2.346e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .00 .04 1.0 1.0 .17 .02 .91 Atom distribution over 5 domains: av 24899 stddev 284 min 24545 max 25250 Replica exchange at step 75200 time 150.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .17 1.0 .00 .15 1.0 .03 .08 Replica exchange at step 75300 time 150.60001 Repl 0 <-> 1 dE_term = 3.900e-01 (kT) dpV = 4.123e-05 d = 3.901e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .68 .04 .52 .36 .01 .28 .02 1.0 Atom distribution over 5 domains: av 24899 stddev 197 min 24701 max 25123 Replica exchange at step 75400 time 150.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .59 .01 .03 .37 1.0 .00 1.0 Replica exchange at step 75500 time 151.00000 Repl 0 <-> 1 dE_term = -1.356e+00 (kT) dpV = -2.166e-04 d = -1.356e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .58 .04 .20 .01 .09 .21 1.0 Atom distribution over 5 domains: av 24899 stddev 316 min 24433 max 25267 Replica exchange at step 75600 time 151.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .06 .13 .51 1.0 1.0 .02 .04 Replica exchange at step 75700 time 151.39999 Repl 0 <-> 1 dE_term = 5.117e+00 (kT) dpV = 3.272e-04 d = 5.118e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 1.0 .44 .24 .02 .05 .02 .94 Replica exchange at step 75800 time 151.60001 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .10 .72 .26 .32 1.0 .04 .01 Replica exchange at step 75900 time 151.80000 Repl 0 <-> 1 dE_term = 3.000e-02 (kT) dpV = -3.190e-05 d = 2.997e-02 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .97 .78 .13 .01 .05 .68 .06 .95 Atom distribution over 5 domains: av 24899 stddev 235 min 24702 max 25219 Replica exchange at step 76000 time 152.00000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .06 1.0 1.0 .80 1.0 .03 .65 Replica exchange at step 76100 time 152.20000 Repl 0 <-> 1 dE_term = 2.713e+00 (kT) dpV = 2.088e-04 d = 2.713e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .07 1.0 .01 .03 .01 .07 1.0 .93 Replica exchange at step 76200 time 152.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .27 .03 1.0 .01 1.0 .01 .01 Replica exchange at step 76300 time 152.60001 Repl 0 <-> 1 dE_term = 2.057e+00 (kT) dpV = -3.325e-05 d = 2.057e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .13 .37 .18 .07 .13 .05 .05 1.0 Replica exchange at step 76400 time 152.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .35 1.0 .02 .20 .70 .00 .51 Replica exchange at step 76500 time 153.00000 Repl 0 <-> 1 dE_term = 4.930e+00 (kT) dpV = 9.549e-05 d = 4.930e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .01 .09 .00 .09 .03 1.0 .70 .95 Replica exchange at step 76600 time 153.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .04 1.0 .01 .10 .15 .34 .25 Replica exchange at step 76700 time 153.39999 Repl 0 <-> 1 dE_term = 2.540e+00 (kT) dpV = 6.847e-05 d = 2.541e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .08 1.0 1.0 .09 .01 .03 1.0 1.0 Replica exchange at step 76800 time 153.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .06 .00 .00 1.0 1.0 1.0 .27 Replica exchange at step 76900 time 153.80000 Repl 0 <-> 1 dE_term = 2.874e+00 (kT) dpV = 1.612e-04 d = 2.874e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .06 .14 .60 .21 .07 .38 .02 .97 Replica exchange at step 77000 time 154.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .12 .05 .21 1.0 .30 .01 .67 Replica exchange at step 77100 time 154.20000 Repl 0 <-> 1 dE_term = 6.352e+00 (kT) dpV = 2.383e-04 d = 6.352e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .11 .99 .00 .00 .01 .00 1.0 Replica exchange at step 77200 time 154.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .61 .57 .01 1.0 1.0 .08 1.0 Replica exchange at step 77300 time 154.60001 Repl 0 <-> 1 dE_term = 2.280e+00 (kT) dpV = 1.774e-04 d = 2.280e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .10 .23 .03 .05 .03 .12 .02 .99 Replica exchange at step 77400 time 154.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .04 .00 .03 .11 .04 Replica exchange at step 77500 time 155.00000 Repl 0 <-> 1 dE_term = 2.146e+00 (kT) dpV = -5.269e-05 d = 2.146e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .12 .32 .41 .15 1.0 1.0 .12 .96 Replica exchange at step 77600 time 155.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .35 .06 1.0 .00 .01 .32 .21 Replica exchange at step 77700 time 155.39999 Repl 0 <-> 1 dE_term = 4.099e+00 (kT) dpV = -2.566e-05 d = 4.099e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .02 1.0 .22 1.0 1.0 .32 .07 1.0 Replica exchange at step 77800 time 155.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .94 .09 .00 .01 .12 .05 1.0 Replica exchange at step 77900 time 155.80000 Repl 0 <-> 1 dE_term = 2.397e+00 (kT) dpV = 1.625e-04 d = 2.398e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .09 .71 .07 1.0 1.0 1.0 .20 .95 Replica exchange at step 78000 time 156.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .58 .00 .26 .45 .31 .15 .02 Replica exchange at step 78100 time 156.20000 Repl 0 <-> 1 dE_term = 4.208e+00 (kT) dpV = 2.605e-04 d = 4.208e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .01 .03 .03 .02 .01 .25 .97 Replica exchange at step 78200 time 156.39999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .25 .68 .01 .48 1.0 .35 .86 Replica exchange at step 78300 time 156.60001 Repl 0 <-> 1 dE_term = 6.137e+00 (kT) dpV = 1.812e-04 d = 6.137e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .29 .15 .08 .99 .02 .06 .93 Replica exchange at step 78400 time 156.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .22 .01 .18 .04 .07 .01 .09 Replica exchange at step 78500 time 157.00000 Repl 0 <-> 1 dE_term = 9.242e-01 (kT) dpV = -9.298e-05 d = 9.241e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .40 .84 .07 .09 .88 .07 1.0 .99 Replica exchange at step 78600 time 157.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .10 1.0 .05 .03 .05 .05 .02 Replica exchange at step 78700 time 157.39999 Repl 0 <-> 1 dE_term = -2.689e-01 (kT) dpV = -1.238e-04 d = -2.690e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 15 Repl pr 1.0 .02 .07 .35 .21 .04 1.0 .95 Atom distribution over 5 domains: av 24899 stddev 234 min 24651 max 25210 Replica exchange at step 78800 time 157.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .50 .37 .01 .47 .32 .03 .02 Replica exchange at step 78900 time 157.80000 Repl 0 <-> 1 dE_term = 2.669e+00 (kT) dpV = -9.798e-05 d = 2.669e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .07 .01 .12 .03 .43 .05 .41 .98 Replica exchange at step 79000 time 158.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 1.0 .02 .17 .99 .23 .01 Replica exchange at step 79100 time 158.20000 Repl 0 <-> 1 dE_term = -1.477e-01 (kT) dpV = -3.714e-04 d = -1.480e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .32 .01 .01 .20 .44 .06 1.0 Atom distribution over 5 domains: av 24899 stddev 205 min 24659 max 25138 Replica exchange at step 79200 time 158.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 .65 1.0 .04 .01 1.0 .03 Replica exchange at step 79300 time 158.60001 Repl 0 <-> 1 dE_term = 3.886e+00 (kT) dpV = 3.205e-04 d = 3.887e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .09 .01 .07 .02 .01 .54 .94 Replica exchange at step 79400 time 158.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .12 1.0 .00 .00 .23 .10 Replica exchange at step 79500 time 159.00000 Repl 0 <-> 1 dE_term = 7.080e+00 (kT) dpV = 2.238e-04 d = 7.080e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .00 .12 .13 .48 1.0 .41 1.0 .98 Replica exchange at step 79600 time 159.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 1.0 .01 .04 .16 1.0 .01 Replica exchange at step 79700 time 159.39999 Repl 0 <-> 1 dE_term = 3.727e+00 (kT) dpV = -8.673e-05 d = 3.727e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .02 .01 .38 1.0 1.0 .35 .46 1.0 Replica exchange at step 79800 time 159.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .64 .43 .02 .23 .00 .01 Replica exchange at step 79900 time 159.80000 Repl 0 <-> 1 dE_term = 1.688e+00 (kT) dpV = -2.090e-04 d = 1.688e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .18 .15 .00 .37 .04 1.0 1.0 .92 Replica exchange at step 80000 time 160.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .02 .09 .20 .01 .17 .04 .01 Replica exchange at step 80100 time 160.20000 Repl 0 <-> 1 dE_term = 5.118e+00 (kT) dpV = 3.103e-04 d = 5.118e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 .06 .01 .02 .00 .62 .02 1.0 Replica exchange at step 80200 time 160.39999 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 1.0 .69 .76 .14 .10 .17 Replica exchange at step 80300 time 160.60001 Repl 0 <-> 1 dE_term = 2.499e+00 (kT) dpV = -6.503e-06 d = 2.499e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .08 .08 .01 .34 .42 .40 .01 .97 Replica exchange at step 80400 time 160.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .04 1.0 .43 .01 .17 .05 .09 Replica exchange at step 80500 time 161.00000 Repl 0 <-> 1 dE_term = 1.902e+00 (kT) dpV = -1.629e-04 d = 1.902e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .15 .23 .02 .16 1.0 .42 .01 .96 Replica exchange at step 80600 time 161.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .02 1.0 .10 .08 .18 1.0 Replica exchange at step 80700 time 161.39999 Repl 0 <-> 1 dE_term = 6.544e+00 (kT) dpV = 1.416e-04 d = 6.544e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .05 .02 .41 .08 .02 .00 1.0 Replica exchange at step 80800 time 161.60001 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .07 .00 .24 .11 .15 .68 .97 Replica exchange at step 80900 time 161.80000 Repl 0 <-> 1 dE_term = 6.660e+00 (kT) dpV = 3.094e-04 d = 6.660e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .39 .18 .00 .01 .06 .00 .97 Replica exchange at step 81000 time 162.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .28 .12 .24 .41 1.0 .61 1.0 Replica exchange at step 81100 time 162.20000 Repl 0 <-> 1 dE_term = 6.968e+00 (kT) dpV = 2.726e-04 d = 6.968e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .01 .01 .06 .32 .28 .02 .99 Replica exchange at step 81200 time 162.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 .19 1.0 .22 1.0 .48 .18 Replica exchange at step 81300 time 162.60001 Repl 0 <-> 1 dE_term = 5.652e+00 (kT) dpV = 5.176e-05 d = 5.652e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .01 .50 .20 .09 .02 .04 1.0 Replica exchange at step 81400 time 162.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .03 .06 .02 .97 1.0 .98 .13 Replica exchange at step 81500 time 163.00000 Repl 0 <-> 1 dE_term = 3.031e+00 (kT) dpV = 1.068e-04 d = 3.031e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .05 1.0 .40 .04 .01 .12 .03 1.0 Replica exchange at step 81600 time 163.20000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .13 .19 .18 .23 .07 .20 1.0 Replica exchange at step 81700 time 163.39999 Repl 0 <-> 1 dE_term = 1.443e+00 (kT) dpV = 2.587e-04 d = 1.443e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .24 1.0 .21 .01 .09 .06 .00 1.0 Replica exchange at step 81800 time 163.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .17 .05 .22 1.0 .02 .20 .23 Replica exchange at step 81900 time 163.80000 Repl 0 <-> 1 dE_term = 3.460e+00 (kT) dpV = 1.982e-04 d = 3.461e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .03 .22 .20 .01 .08 1.0 .04 .92 Replica exchange at step 82000 time 164.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .04 .96 .13 1.0 .37 1.0 1.0 Replica exchange at step 82100 time 164.20000 Repl 0 <-> 1 dE_term = 5.203e+00 (kT) dpV = -2.306e-05 d = 5.203e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .14 .01 .01 .01 .02 .02 1.0 Replica exchange at step 82200 time 164.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .11 .52 1.0 .17 .14 1.0 .73 Replica exchange at step 82300 time 164.60001 Repl 0 <-> 1 dE_term = 4.020e+00 (kT) dpV = 1.584e-04 d = 4.020e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .41 .14 .02 .49 .00 .14 1.0 Replica exchange at step 82400 time 164.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .08 .02 1.0 .26 1.0 .02 .30 Replica exchange at step 82500 time 165.00000 Repl 0 <-> 1 dE_term = 2.393e+00 (kT) dpV = 2.494e-04 d = 2.393e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .09 1.0 .02 .01 .57 .12 .10 1.0 Replica exchange at step 82600 time 165.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .44 1.0 .19 .08 .45 .01 .12 Replica exchange at step 82700 time 165.39999 Repl 0 <-> 1 dE_term = -7.886e-02 (kT) dpV = 1.660e-05 d = -7.884e-02 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .09 .04 .13 .02 .05 .24 .99 Atom distribution over 5 domains: av 24899 stddev 234 min 24675 max 25248 Replica exchange at step 82800 time 165.60001 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .03 .55 1.0 1.0 .95 .10 .23 Replica exchange at step 82900 time 165.80000 Repl 0 <-> 1 dE_term = 2.228e-01 (kT) dpV = 3.673e-05 d = 2.229e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .80 .11 .00 .00 .02 .01 .06 .96 Atom distribution over 5 domains: av 24899 stddev 206 min 24698 max 25162 Replica exchange at step 83000 time 166.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 1.0 1.0 .12 .09 1.0 .02 Replica exchange at step 83100 time 166.20000 Repl 0 <-> 1 dE_term = 2.009e+00 (kT) dpV = 5.953e-05 d = 2.009e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .13 .12 .00 .02 .08 .35 .95 .94 Replica exchange at step 83200 time 166.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .02 .01 .33 .03 .64 .20 .08 Replica exchange at step 83300 time 166.60001 Repl 0 <-> 1 dE_term = 4.617e+00 (kT) dpV = 2.234e-04 d = 4.617e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .01 1.0 .02 .08 .08 .76 .90 1.0 Replica exchange at step 83400 time 166.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .26 .01 .08 .01 .48 .00 .12 Replica exchange at step 83500 time 167.00000 Repl 0 <-> 1 dE_term = 6.697e+00 (kT) dpV = -9.503e-05 d = 6.697e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .00 1.0 .28 .00 .02 1.0 1.0 .98 Replica exchange at step 83600 time 167.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .15 .34 1.0 .02 1.0 .23 .01 Replica exchange at step 83700 time 167.39999 Repl 0 <-> 1 dE_term = 5.888e+00 (kT) dpV = 5.737e-05 d = 5.888e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .95 .02 .02 1.0 .08 .09 .97 Replica exchange at step 83800 time 167.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .04 .06 .05 .50 .02 .52 1.0 Replica exchange at step 83900 time 167.80000 Repl 0 <-> 1 dE_term = 3.795e+00 (kT) dpV = 6.492e-05 d = 3.795e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 .20 1.0 .00 .15 .01 1.0 1.0 Replica exchange at step 84000 time 168.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .05 .03 1.0 .04 .02 1.0 .04 Replica exchange at step 84100 time 168.20000 Repl 0 <-> 1 dE_term = 2.972e+00 (kT) dpV = 1.198e-04 d = 2.972e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .05 .01 .06 .09 .58 .02 .95 1.0 Replica exchange at step 84200 time 168.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .11 .27 .00 .00 .12 .97 Replica exchange at step 84300 time 168.60001 Repl 0 <-> 1 dE_term = 4.502e+00 (kT) dpV = -4.821e-05 d = 4.502e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .01 .06 .00 .94 1.0 .24 .58 1.0 Replica exchange at step 84400 time 168.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .06 1.0 .08 .02 .02 .01 .60 Replica exchange at step 84500 time 169.00000 Repl 0 <-> 1 dE_term = 1.774e+00 (kT) dpV = -1.124e-04 d = 1.774e+00 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .17 .83 .06 .92 .00 .04 1.0 .98 Atom distribution over 5 domains: av 24899 stddev 199 min 24674 max 25101 Replica exchange at step 84600 time 169.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .01 1.0 .07 .04 .40 .45 1.0 Replica exchange at step 84700 time 169.39999 Repl 0 <-> 1 dE_term = -6.702e-02 (kT) dpV = -4.191e-05 d = -6.707e-02 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .00 .45 .00 .00 .03 .15 .94 Atom distribution over 5 domains: av 24899 stddev 272 min 24521 max 25241 Replica exchange at step 84800 time 169.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .03 .09 .02 1.0 1.0 .15 .00 Replica exchange at step 84900 time 169.80000 Repl 0 <-> 1 dE_term = 2.979e+00 (kT) dpV = 1.391e-04 d = 2.979e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .05 .02 1.0 .79 .01 .15 .03 .99 Replica exchange at step 85000 time 170.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .02 1.0 .02 1.0 .15 .78 .02 Replica exchange at step 85100 time 170.20000 Repl 0 <-> 1 dE_term = 4.376e+00 (kT) dpV = 2.191e-04 d = 4.376e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .00 .33 .02 .00 .01 .02 .95 Replica exchange at step 85200 time 170.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .46 1.0 .28 1.0 .13 .28 1.0 Replica exchange at step 85300 time 170.60001 Repl 0 <-> 1 dE_term = -1.741e-01 (kT) dpV = 3.425e-05 d = -1.741e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .00 .09 .19 .06 .03 .88 1.0 Atom distribution over 5 domains: av 24899 stddev 134 min 24757 max 24990 Replica exchange at step 85400 time 170.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .02 .73 .00 .05 .20 .66 .68 Replica exchange at step 85500 time 171.00000 Repl 0 <-> 1 dE_term = -6.563e-01 (kT) dpV = 5.630e-05 d = -6.563e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .00 .49 .91 .03 .00 .08 .96 Atom distribution over 5 domains: av 24899 stddev 225 min 24648 max 25199 Replica exchange at step 85600 time 171.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .65 1.0 .03 .24 .18 .15 .05 Replica exchange at step 85700 time 171.39999 Repl 0 <-> 1 dE_term = -1.235e+00 (kT) dpV = -2.785e-04 d = -1.236e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .02 .28 .50 .02 1.0 .01 .98 Atom distribution over 5 domains: av 24899 stddev 131 min 24811 max 25005 Replica exchange at step 85800 time 171.60001 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .83 1.0 1.0 .08 .37 .01 1.0 Replica exchange at step 85900 time 171.80000 Repl 0 <-> 1 dE_term = -2.601e+00 (kT) dpV = -1.346e-04 d = -2.601e+00 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .00 1.0 .52 .01 .97 .04 .88 Atom distribution over 5 domains: av 24899 stddev 187 min 24661 max 25090 Replica exchange at step 86000 time 172.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .04 .24 .20 .03 .17 .23 .03 Replica exchange at step 86100 time 172.20000 Repl 0 <-> 1 dE_term = 2.883e-01 (kT) dpV = 1.875e-04 d = 2.885e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .75 .08 1.0 .65 .03 .21 .01 1.0 Atom distribution over 5 domains: av 24899 stddev 159 min 24744 max 25076 Replica exchange at step 86200 time 172.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .05 .88 .47 .01 .00 .08 .05 Replica exchange at step 86300 time 172.60001 Repl 0 <-> 1 dE_term = 1.764e+00 (kT) dpV = -1.054e-04 d = 1.764e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .17 .52 .02 1.0 .73 .06 1.0 .99 Replica exchange at step 86400 time 172.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .58 .01 .01 .00 .13 .02 Replica exchange at step 86500 time 173.00000 Repl 0 <-> 1 dE_term = 1.108e+00 (kT) dpV = -2.976e-05 d = 1.108e+00 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .33 1.0 .06 1.0 .45 1.0 .08 1.0 Atom distribution over 5 domains: av 24899 stddev 207 min 24715 max 25162 Replica exchange at step 86600 time 173.20000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .04 1.0 .03 .05 .02 .73 1.0 Replica exchange at step 86700 time 173.39999 Repl 0 <-> 1 dE_term = 3.907e+00 (kT) dpV = 1.139e-04 d = 3.907e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 1.0 .00 .06 .61 .29 .02 .95 Replica exchange at step 86800 time 173.60001 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .19 1.0 .02 1.0 .00 .05 1.0 Replica exchange at step 86900 time 173.80000 Repl 0 <-> 1 dE_term = 5.556e-01 (kT) dpV = 6.987e-05 d = 5.557e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .57 .01 .03 .88 .13 .17 .06 .99 Atom distribution over 5 domains: av 24899 stddev 204 min 24679 max 25180 Replica exchange at step 87000 time 174.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .08 .40 .97 .23 .36 .08 .01 Replica exchange at step 87100 time 174.20000 Repl 0 <-> 1 dE_term = 3.385e+00 (kT) dpV = -4.303e-05 d = 3.385e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .03 .01 .04 1.0 .38 .49 1.0 1.0 Replica exchange at step 87200 time 174.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .03 .08 1.0 .78 .42 .05 .09 Replica exchange at step 87300 time 174.60001 Repl 0 <-> 1 dE_term = 1.065e+00 (kT) dpV = 1.094e-04 d = 1.065e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .34 1.0 .00 .04 .09 .10 .58 1.0 Replica exchange at step 87400 time 174.80000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .00 1.0 .06 1.0 1.0 .00 .03 Replica exchange at step 87500 time 175.00000 Repl 0 <-> 1 dE_term = 3.944e+00 (kT) dpV = 1.828e-04 d = 3.945e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .31 .71 .13 .01 .02 .03 1.0 Replica exchange at step 87600 time 175.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .32 .11 .00 1.0 .76 .28 .20 Replica exchange at step 87700 time 175.39999 Repl 0 <-> 1 dE_term = 3.155e+00 (kT) dpV = 2.078e-04 d = 3.155e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .01 .01 .09 .02 .03 .08 .95 Replica exchange at step 87800 time 175.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .38 .82 .09 .27 .18 1.0 .06 Replica exchange at step 87900 time 175.80000 Repl 0 <-> 1 dE_term = 4.066e-01 (kT) dpV = 1.534e-04 d = 4.067e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .67 .01 1.0 .39 .06 1.0 .84 .95 Atom distribution over 5 domains: av 24899 stddev 192 min 24727 max 25207 Replica exchange at step 88000 time 176.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .23 .18 .00 .48 .06 .01 .21 Replica exchange at step 88100 time 176.20000 Repl 0 <-> 1 dE_term = 9.846e-01 (kT) dpV = 1.705e-05 d = 9.846e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .37 .07 .03 .40 .00 .45 .78 1.0 Atom distribution over 5 domains: av 24899 stddev 198 min 24675 max 25186 Replica exchange at step 88200 time 176.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .07 1.0 .88 1.0 .01 .06 .23 Replica exchange at step 88300 time 176.60001 Repl 0 <-> 1 dE_term = 3.502e+00 (kT) dpV = 1.599e-05 d = 3.502e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .03 .12 .02 .00 .39 .07 .02 1.0 Replica exchange at step 88400 time 176.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .23 .00 .60 .33 .01 .04 1.0 Replica exchange at step 88500 time 177.00000 Repl 0 <-> 1 dE_term = 3.675e+00 (kT) dpV = 1.979e-06 d = 3.675e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .11 1.0 .05 .45 .03 .12 .91 Replica exchange at step 88600 time 177.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .01 .41 1.0 .68 .64 .05 Replica exchange at step 88700 time 177.39999 Repl 0 <-> 1 dE_term = 9.249e-02 (kT) dpV = -1.637e-04 d = 9.232e-02 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .91 .49 .95 .01 .25 .00 .13 .97 Atom distribution over 5 domains: av 24899 stddev 204 min 24688 max 25146 Replica exchange at step 88800 time 177.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .18 .01 .22 .01 1.0 .79 .01 Replica exchange at step 88900 time 177.80000 Repl 0 <-> 1 dE_term = 3.729e+00 (kT) dpV = 7.047e-05 d = 3.729e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .02 1.0 .09 .05 .00 .10 .99 Replica exchange at step 89000 time 178.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .02 .13 1.0 .03 .58 .67 .02 Replica exchange at step 89100 time 178.20000 Repl 0 <-> 1 dE_term = 3.662e+00 (kT) dpV = -2.181e-05 d = 3.662e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .49 .06 .16 .03 .02 .07 1.0 Replica exchange at step 89200 time 178.39999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .04 .88 .08 .15 1.0 .02 .03 Replica exchange at step 89300 time 178.60001 Repl 0 <-> 1 dE_term = 3.374e+00 (kT) dpV = 1.330e-04 d = 3.374e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .02 .03 .31 .08 .28 .29 1.0 Replica exchange at step 89400 time 178.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .10 .21 .00 .01 .97 1.0 .38 Replica exchange at step 89500 time 179.00000 Repl 0 <-> 1 dE_term = 5.620e+00 (kT) dpV = 2.932e-04 d = 5.621e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .00 .02 .08 1.0 .05 .65 .01 .94 Replica exchange at step 89600 time 179.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .82 1.0 .00 .03 1.0 .13 .27 Replica exchange at step 89700 time 179.39999 Repl 0 <-> 1 dE_term = 4.096e+00 (kT) dpV = 1.858e-04 d = 4.096e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .01 .26 .77 .30 .04 .08 1.0 Replica exchange at step 89800 time 179.60001 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .09 1.0 .01 .17 .02 .04 1.0 Replica exchange at step 89900 time 179.80000 Repl 0 <-> 1 dE_term = 1.512e+00 (kT) dpV = 1.525e-04 d = 1.512e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .22 .06 .19 .03 .09 1.0 .06 1.0 Atom distribution over 5 domains: av 24899 stddev 219 min 24692 max 25178 Replica exchange at step 90000 time 180.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 .18 .32 .06 .05 .13 1.0 Replica exchange at step 90100 time 180.20000 Repl 0 <-> 1 dE_term = -3.776e+00 (kT) dpV = 7.154e-05 d = -3.776e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .12 .36 .03 .72 .11 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 227 min 24634 max 25190 Replica exchange at step 90200 time 180.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .03 .01 .18 .51 .02 .23 .03 Replica exchange at step 90300 time 180.60001 Repl 0 <-> 1 dE_term = 2.536e+00 (kT) dpV = -3.283e-04 d = 2.536e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .08 1.0 .01 .07 1.0 .36 .01 1.0 Replica exchange at step 90400 time 180.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .00 .11 .01 .84 .00 1.0 .42 Replica exchange at step 90500 time 181.00000 Repl 0 <-> 1 dE_term = 2.564e+00 (kT) dpV = -2.134e-04 d = 2.564e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .08 .59 .10 .00 .07 .13 .02 .99 Replica exchange at step 90600 time 181.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .00 .37 .02 1.0 .08 1.0 .12 Replica exchange at step 90700 time 181.39999 Repl 0 <-> 1 dE_term = 3.546e+00 (kT) dpV = 5.738e-05 d = 3.546e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 .14 .03 .16 .10 .00 1.0 .91 Replica exchange at step 90800 time 181.60001 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .04 1.0 .11 1.0 .16 .01 .25 Replica exchange at step 90900 time 181.80000 Repl 0 <-> 1 dE_term = -1.086e+00 (kT) dpV = -6.609e-05 d = -1.086e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .01 .10 .36 .03 .80 1.0 Atom distribution over 5 domains: av 24899 stddev 192 min 24793 max 25221 Replica exchange at step 91000 time 182.00000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .47 .01 .93 1.0 1.0 .09 .05 Replica exchange at step 91100 time 182.20000 Repl 0 <-> 1 dE_term = -2.386e+00 (kT) dpV = 1.017e-04 d = -2.386e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .43 .02 .01 .32 .11 1.0 .90 Atom distribution over 5 domains: av 24899 stddev 188 min 24702 max 25104 Replica exchange at step 91200 time 182.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 .08 1.0 .12 .01 .05 1.0 Replica exchange at step 91300 time 182.60001 Repl 0 <-> 1 dE_term = 1.387e+00 (kT) dpV = -1.187e-04 d = 1.387e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .25 .33 .05 .03 .23 .10 .11 1.0 Atom distribution over 5 domains: av 24899 stddev 154 min 24770 max 25046 Replica exchange at step 91400 time 182.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .43 .03 .01 .10 .04 1.0 .02 Replica exchange at step 91500 time 183.00000 Repl 0 <-> 1 dE_term = 3.174e+00 (kT) dpV = 5.155e-05 d = 3.174e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .04 .00 1.0 .04 .08 1.0 .14 1.0 Replica exchange at step 91600 time 183.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .51 .07 .09 .49 .45 .00 Replica exchange at step 91700 time 183.39999 Repl 0 <-> 1 dE_term = 4.513e+00 (kT) dpV = 3.399e-04 d = 4.513e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 .00 1.0 .00 .02 .03 .47 .91 Replica exchange at step 91800 time 183.60001 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .12 .15 .22 .04 .02 .98 .09 Replica exchange at step 91900 time 183.80000 Repl 0 <-> 1 dE_term = 2.490e+00 (kT) dpV = 1.864e-04 d = 2.490e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .08 .03 .24 .01 .13 .04 1.0 1.0 Replica exchange at step 92000 time 184.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .12 1.0 1.0 .00 .12 .03 Replica exchange at step 92100 time 184.20000 Repl 0 <-> 1 dE_term = -2.133e-01 (kT) dpV = -3.116e-07 d = -2.133e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .00 .10 .06 1.0 .11 1.0 .96 Atom distribution over 5 domains: av 24899 stddev 178 min 24738 max 25143 Replica exchange at step 92200 time 184.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .03 .12 .03 .31 .01 .08 .09 Replica exchange at step 92300 time 184.60001 Repl 0 <-> 1 dE_term = 4.215e+00 (kT) dpV = -3.099e-05 d = 4.215e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .44 1.0 .09 .36 .00 .05 .99 Replica exchange at step 92400 time 184.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .01 .36 1.0 .19 .01 1.0 .01 Replica exchange at step 92500 time 185.00000 Repl 0 <-> 1 dE_term = 2.292e+00 (kT) dpV = -2.057e-04 d = 2.292e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .10 .05 .01 .01 1.0 .73 .06 1.0 Replica exchange at step 92600 time 185.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .28 .00 .07 .43 .10 .00 .26 Replica exchange at step 92700 time 185.39999 Repl 0 <-> 1 dE_term = 3.280e+00 (kT) dpV = -2.500e-04 d = 3.280e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .04 .27 .37 .01 .25 1.0 .70 1.0 Replica exchange at step 92800 time 185.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .83 .03 .18 1.0 .16 1.0 .01 Replica exchange at step 92900 time 185.80000 Repl 0 <-> 1 dE_term = 1.607e+00 (kT) dpV = 1.162e-04 d = 1.607e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .20 .00 .35 .37 .04 .21 .12 1.0 Replica exchange at step 93000 time 186.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .13 1.0 .42 1.0 .06 .01 .05 Replica exchange at step 93100 time 186.20000 Repl 0 <-> 1 dE_term = 4.310e+00 (kT) dpV = 2.958e-04 d = 4.310e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 15 Repl pr .01 .01 .06 .19 .02 .27 .94 .93 Replica exchange at step 93200 time 186.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .07 .02 .02 .25 .23 .21 Replica exchange at step 93300 time 186.60001 Repl 0 <-> 1 dE_term = 9.886e-01 (kT) dpV = 7.398e-05 d = 9.886e-01 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .37 .38 1.0 .35 .01 .12 .00 .95 Replica exchange at step 93400 time 186.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr .25 .02 1.0 1.0 1.0 .01 1.0 Replica exchange at step 93500 time 187.00000 Repl 0 <-> 1 dE_term = 2.116e+00 (kT) dpV = 7.575e-05 d = 2.116e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .12 .77 .78 1.0 .18 .05 .00 1.0 Replica exchange at step 93600 time 187.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 .05 .01 .26 .38 .02 .27 Replica exchange at step 93700 time 187.39999 Repl 0 <-> 1 dE_term = 2.900e+00 (kT) dpV = 2.044e-04 d = 2.900e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .06 .07 1.0 .21 .03 1.0 .03 .99 Replica exchange at step 93800 time 187.60001 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .46 .43 .43 .09 1.0 .01 .15 Replica exchange at step 93900 time 187.80000 Repl 0 <-> 1 dE_term = 8.221e+00 (kT) dpV = 4.114e-04 d = 8.221e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .07 .03 .02 .04 .28 .03 1.0 Replica exchange at step 94000 time 188.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .60 .66 .77 .06 .11 .94 1.0 Replica exchange at step 94100 time 188.20000 Repl 0 <-> 1 dE_term = 2.094e+00 (kT) dpV = 3.473e-04 d = 2.094e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .12 .22 .03 .06 .04 .09 .62 .92 Replica exchange at step 94200 time 188.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .48 .64 .00 .05 .04 .01 Replica exchange at step 94300 time 188.60001 Repl 0 <-> 1 dE_term = 1.510e+00 (kT) dpV = 9.200e-05 d = 1.510e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .22 .29 .01 .47 .05 .47 .01 1.0 Replica exchange at step 94400 time 188.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .00 .33 .14 .14 .41 .02 1.0 Replica exchange at step 94500 time 189.00000 Repl 0 <-> 1 dE_term = -1.384e+00 (kT) dpV = -1.297e-04 d = -1.384e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .04 .00 1.0 .43 1.0 .01 .96 Atom distribution over 5 domains: av 24899 stddev 268 min 24580 max 25247 Replica exchange at step 94600 time 189.20000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .20 .64 .07 .16 .10 .00 .04 Replica exchange at step 94700 time 189.39999 Repl 0 <-> 1 dE_term = 2.305e-01 (kT) dpV = 8.350e-05 d = 2.306e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .79 .06 .01 .00 1.0 1.0 .05 .90 Atom distribution over 5 domains: av 24899 stddev 251 min 24540 max 25195 Replica exchange at step 94800 time 189.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .02 .03 .03 .06 .02 .07 Replica exchange at step 94900 time 189.80000 Repl 0 <-> 1 dE_term = 7.803e-02 (kT) dpV = -8.374e-05 d = 7.795e-02 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .93 .18 1.0 .02 1.0 1.0 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 229 min 24633 max 25195 Replica exchange at step 95000 time 190.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr .01 .89 1.0 .05 .81 1.0 .97 Replica exchange at step 95100 time 190.20000 Repl 0 <-> 1 dE_term = 7.230e-01 (kT) dpV = -2.823e-05 d = 7.229e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .49 .05 1.0 .00 .01 .03 .00 .94 Atom distribution over 5 domains: av 24899 stddev 207 min 24633 max 25143 Replica exchange at step 95200 time 190.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .11 .24 .79 .18 1.0 .23 .24 Replica exchange at step 95300 time 190.60001 Repl 0 <-> 1 dE_term = 4.714e-01 (kT) dpV = -7.641e-06 d = 4.714e-01 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .62 .28 1.0 .05 .02 .02 .00 1.0 Replica exchange at step 95400 time 190.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .00 .28 .25 .19 .18 .06 .74 Replica exchange at step 95500 time 191.00000 Repl 0 <-> 1 dE_term = 8.131e-01 (kT) dpV = 9.244e-05 d = 8.132e-01 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .44 1.0 1.0 1.0 .01 .01 .03 1.0 Replica exchange at step 95600 time 191.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .00 .01 1.0 .20 .04 .02 1.0 Replica exchange at step 95700 time 191.39999 Repl 0 <-> 1 dE_term = 9.056e-02 (kT) dpV = -3.248e-05 d = 9.053e-02 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .91 1.0 1.0 .03 .02 .42 .79 .96 Atom distribution over 5 domains: av 24899 stddev 230 min 24704 max 25173 Replica exchange at step 95800 time 191.60001 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .03 .03 1.0 .21 .52 .02 .00 Replica exchange at step 95900 time 191.80000 Repl 0 <-> 1 dE_term = 2.182e+00 (kT) dpV = 1.932e-04 d = 2.182e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .11 .06 .89 .09 .04 .68 1.0 .98 Replica exchange at step 96000 time 192.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 1.0 1.0 .23 .01 .11 .00 Replica exchange at step 96100 time 192.20000 Repl 0 <-> 1 dE_term = 3.626e+00 (kT) dpV = 1.057e-04 d = 3.627e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .03 1.0 1.0 .01 .11 1.0 .01 .99 Replica exchange at step 96200 time 192.39999 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .01 .02 .72 .78 1.0 .05 .03 Replica exchange at step 96300 time 192.60001 Repl 0 <-> 1 dE_term = 3.915e+00 (kT) dpV = -5.030e-05 d = 3.915e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 1.0 .00 .02 .03 .02 .04 .89 Replica exchange at step 96400 time 192.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .12 .11 1.0 .20 .71 .07 .07 Replica exchange at step 96500 time 193.00000 Repl 0 <-> 1 dE_term = 3.278e-01 (kT) dpV = -1.695e-05 d = 3.278e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .72 1.0 .03 1.0 .00 .35 .02 1.0 Atom distribution over 5 domains: av 24899 stddev 207 min 24630 max 25134 Replica exchange at step 96600 time 193.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .45 .66 .09 .33 1.0 1.0 Replica exchange at step 96700 time 193.39999 Repl 0 <-> 1 dE_term = 8.426e-01 (kT) dpV = -5.518e-05 d = 8.425e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .43 .04 .01 .04 .02 1.0 1.0 .88 Replica exchange at step 96800 time 193.60001 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .16 .12 .05 .02 .00 Replica exchange at step 96900 time 193.80000 Repl 0 <-> 1 dE_term = 2.624e+00 (kT) dpV = 3.620e-04 d = 2.625e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .07 .04 .02 1.0 .14 .10 1.0 1.0 Replica exchange at step 97000 time 194.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .22 .04 .15 .01 .00 .02 .15 Replica exchange at step 97100 time 194.20000 Repl 0 <-> 1 dE_term = 7.037e-01 (kT) dpV = -1.092e-04 d = 7.036e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .49 .01 .28 .72 .08 1.0 .75 .99 Atom distribution over 5 domains: av 24899 stddev 204 min 24666 max 25163 Replica exchange at step 97200 time 194.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .02 .00 .57 .00 1.0 .07 Replica exchange at step 97300 time 194.60001 Repl 0 <-> 1 dE_term = 2.154e+00 (kT) dpV = 2.243e-04 d = 2.155e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .12 .02 .21 1.0 .20 .04 .05 .96 Replica exchange at step 97400 time 194.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .09 .01 .24 .46 .03 .15 .07 Replica exchange at step 97500 time 195.00000 Repl 0 <-> 1 dE_term = 2.120e+00 (kT) dpV = 7.129e-05 d = 2.120e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .12 .16 1.0 .01 1.0 .89 .05 1.0 Replica exchange at step 97600 time 195.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .04 .05 1.0 .08 .04 1.0 .06 Replica exchange at step 97700 time 195.39999 Repl 0 <-> 1 dE_term = 4.334e+00 (kT) dpV = 1.207e-04 d = 4.334e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .01 .29 .03 .00 1.0 .05 .16 1.0 Replica exchange at step 97800 time 195.60001 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .98 .00 1.0 1.0 1.0 .03 .01 Writing checkpoint, step 97840 at Wed Jan 13 23:44:15 2021 Replica exchange at step 97900 time 195.80000 Repl 0 <-> 1 dE_term = 5.040e+00 (kT) dpV = 1.040e-04 d = 5.040e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .01 .47 .26 .05 .03 .05 .90 .93 Replica exchange at step 98000 time 196.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .81 .10 .23 .24 1.0 .05 1.0 Replica exchange at step 98100 time 196.20000 Repl 0 <-> 1 dE_term = 4.065e+00 (kT) dpV = 3.798e-04 d = 4.065e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .03 .02 .02 .05 .04 .02 .90 Replica exchange at step 98200 time 196.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .62 .18 .04 .68 .17 .14 .02 Replica exchange at step 98300 time 196.60001 Repl 0 <-> 1 dE_term = -3.188e+00 (kT) dpV = -5.043e-05 d = -3.188e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .00 .01 .04 .15 .69 .24 .91 Atom distribution over 5 domains: av 24899 stddev 163 min 24776 max 25113 Replica exchange at step 98400 time 196.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .72 .03 .08 .01 .04 .01 Replica exchange at step 98500 time 197.00000 Repl 0 <-> 1 dE_term = 2.139e+00 (kT) dpV = 1.142e-04 d = 2.139e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .12 .05 .04 .25 .62 1.0 .02 1.0 Replica exchange at step 98600 time 197.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .00 .38 .04 .24 .05 .75 .03 Replica exchange at step 98700 time 197.39999 Repl 0 <-> 1 dE_term = -5.945e-01 (kT) dpV = 1.353e-04 d = -5.944e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 .01 .04 .02 .01 .02 1.0 Atom distribution over 5 domains: av 24899 stddev 143 min 24764 max 24990 Replica exchange at step 98800 time 197.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .03 .17 .21 .01 1.0 .87 .26 Replica exchange at step 98900 time 197.80000 Repl 0 <-> 1 dE_term = 4.659e+00 (kT) dpV = 1.076e-04 d = 4.659e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .01 1.0 .00 .13 .83 .30 .08 .98 Replica exchange at step 99000 time 198.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .25 .11 .03 .02 1.0 .00 .00 Replica exchange at step 99100 time 198.20000 Repl 0 <-> 1 dE_term = 4.032e+00 (kT) dpV = 3.125e-04 d = 4.033e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .02 .01 .06 .65 .23 .30 .47 1.0 Replica exchange at step 99200 time 198.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 1.0 .00 .09 .18 .01 1.0 Replica exchange at step 99300 time 198.60001 Repl 0 <-> 1 dE_term = 3.197e+00 (kT) dpV = 5.809e-05 d = 3.197e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .43 1.0 .03 .07 .21 .12 .97 Replica exchange at step 99400 time 198.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .10 .02 .11 .01 .01 .00 .26 Replica exchange at step 99500 time 199.00000 Repl 0 <-> 1 dE_term = 3.460e-01 (kT) dpV = -1.189e-04 d = 3.459e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .71 1.0 .52 .04 .24 .38 .15 .94 Atom distribution over 5 domains: av 24899 stddev 193 min 24741 max 25115 Replica exchange at step 99600 time 199.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .01 .00 .05 .90 1.0 .04 .21 Replica exchange at step 99700 time 199.39999 Repl 0 <-> 1 dE_term = 5.901e-01 (kT) dpV = 1.490e-04 d = 5.903e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .55 1.0 .09 .00 .01 .21 .77 1.0 Replica exchange at step 99800 time 199.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .02 .54 .58 .02 .48 .01 1.0 Replica exchange at step 99900 time 199.80000 Repl 0 <-> 1 dE_term = 1.139e+00 (kT) dpV = -2.572e-05 d = 1.139e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .32 .03 .10 .00 .66 .06 1.0 .92 DD step 99999 load imb.: force 1.5% Step Time 100000 200.00000 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14 1.45421e+04 8.22873e+02 6.00972e+03 9.77517e+03 5.18716e+04 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.91546e+05 -1.24507e+04 -1.58781e+06 1.07680e+04 -1.31493e+06 Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar) 2.68429e+05 -1.04650e+06 -1.04513e+06 3.39199e+02 -2.11782e+02 Pressure (bar) Constr. rmsd -6.44884e+01 2.94832e-05 Replica exchange at step 100000 time 200.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .17 .15 1.0 .01 .21 .08 .00 Replica exchange at step 100100 time 200.20000 Repl 0 <-> 1 dE_term = 3.331e-01 (kT) dpV = -2.607e-04 d = 3.328e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .72 .05 .48 1.0 1.0 .05 .04 1.0 Atom distribution over 5 domains: av 24899 stddev 233 min 24613 max 25244 Replica exchange at step 100200 time 200.39999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 14 15 Repl pr .01 1.0 .00 .98 1.0 .96 .10 Replica exchange at step 100300 time 200.60001 Repl 0 <-> 1 dE_term = 1.464e+00 (kT) dpV = 1.066e-04 d = 1.464e+00 Repl ex 0 x 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .23 .01 .49 .04 .53 .01 .00 .94 Atom distribution over 5 domains: av 24899 stddev 204 min 24564 max 25081 Replica exchange at step 100400 time 200.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .27 .96 .01 .02 1.0 .74 .23 Replica exchange at step 100500 time 201.00000 Repl 0 <-> 1 dE_term = -1.262e+00 (kT) dpV = 2.448e-04 d = -1.262e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .26 .68 .00 .02 .16 .17 1.0 Atom distribution over 5 domains: av 24899 stddev 214 min 24648 max 25135 Replica exchange at step 100600 time 201.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 1.0 1.0 .78 .04 .00 .05 Replica exchange at step 100700 time 201.39999 Repl 0 <-> 1 dE_term = -1.463e+00 (kT) dpV = -2.808e-04 d = -1.464e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 1.0 .81 .95 .27 1.0 .19 1.0 Atom distribution over 5 domains: av 24899 stddev 211 min 24658 max 25138 Replica exchange at step 100800 time 201.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .01 .03 .01 .00 1.0 .01 1.0 Replica exchange at step 100900 time 201.80000 Repl 0 <-> 1 dE_term = 5.985e-01 (kT) dpV = 5.372e-05 d = 5.986e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .55 .01 1.0 1.0 1.0 .87 .45 1.0 Atom distribution over 5 domains: av 24899 stddev 251 min 24479 max 25151 Replica exchange at step 101000 time 202.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .48 1.0 .03 .00 .17 .40 .54 Replica exchange at step 101100 time 202.20000 Repl 0 <-> 1 dE_term = 1.073e+00 (kT) dpV = 2.301e-04 d = 1.073e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .34 .06 .13 .03 .65 1.0 1.0 1.0 Replica exchange at step 101200 time 202.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .04 .18 .02 .09 .01 1.0 .00 Replica exchange at step 101300 time 202.60001 Repl 0 <-> 1 dE_term = 1.952e+00 (kT) dpV = 3.173e-04 d = 1.953e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .14 .28 .21 .47 .27 .17 1.0 .95 Atom distribution over 5 domains: av 24899 stddev 278 min 24493 max 25223 Replica exchange at step 101400 time 202.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .03 .02 .03 .37 .08 .04 .25 Replica exchange at step 101500 time 203.00000 Repl 0 <-> 1 dE_term = 2.465e+00 (kT) dpV = 3.067e-05 d = 2.465e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .08 .23 .34 .02 .05 .11 .46 .96 Replica exchange at step 101600 time 203.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .23 .01 1.0 .10 .01 .74 Replica exchange at step 101700 time 203.39999 Repl 0 <-> 1 dE_term = 2.933e+00 (kT) dpV = -2.561e-05 d = 2.933e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 15 Repl pr .05 .58 .02 .13 .17 .00 1.0 .89 Replica exchange at step 101800 time 203.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .20 .10 .46 .02 .19 .50 .15 Replica exchange at step 101900 time 203.80000 Repl 0 <-> 1 dE_term = 3.053e+00 (kT) dpV = -3.578e-05 d = 3.053e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .05 .34 .07 .02 .39 .01 .04 .88 Replica exchange at step 102000 time 204.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .03 .04 1.0 .29 .47 .01 .01 Replica exchange at step 102100 time 204.20000 Repl 0 <-> 1 dE_term = 3.323e+00 (kT) dpV = 8.521e-05 d = 3.323e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .04 1.0 .00 .53 .12 1.0 1.0 1.0 Replica exchange at step 102200 time 204.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .13 .03 .07 .12 .01 .01 Replica exchange at step 102300 time 204.60001 Repl 0 <-> 1 dE_term = 6.123e+00 (kT) dpV = 2.974e-04 d = 6.123e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .00 .02 .00 .05 1.0 1.0 .21 .97 Replica exchange at step 102400 time 204.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 1.0 .01 1.0 .60 .13 .07 Replica exchange at step 102500 time 205.00000 Repl 0 <-> 1 dE_term = 3.837e+00 (kT) dpV = 2.402e-04 d = 3.837e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 .03 .02 .60 .01 .01 .49 .96 Replica exchange at step 102600 time 205.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .33 1.0 .29 1.0 .25 .26 .04 Replica exchange at step 102700 time 205.39999 Repl 0 <-> 1 dE_term = 2.829e+00 (kT) dpV = 2.864e-05 d = 2.829e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .06 .28 .02 .37 .03 .00 .04 .98 Replica exchange at step 102800 time 205.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .05 1.0 .56 .02 .00 .52 .11 Replica exchange at step 102900 time 205.80000 Repl 0 <-> 1 dE_term = 5.423e-01 (kT) dpV = -1.272e-04 d = 5.421e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .58 .07 .03 1.0 .32 .00 .16 1.0 Atom distribution over 5 domains: av 24899 stddev 186 min 24724 max 25169 Replica exchange at step 103000 time 206.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .07 .18 .24 1.0 .01 .59 .09 Replica exchange at step 103100 time 206.20000 Repl 0 <-> 1 dE_term = 5.890e+00 (kT) dpV = 3.088e-04 d = 5.890e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .08 .28 .04 1.0 .00 .00 .98 Replica exchange at step 103200 time 206.39999 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .65 .02 .15 1.0 .01 .50 1.0 Replica exchange at step 103300 time 206.60001 Repl 0 <-> 1 dE_term = 4.851e+00 (kT) dpV = 3.817e-04 d = 4.851e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 .11 .11 .13 .24 1.0 .27 .99 Replica exchange at step 103400 time 206.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .06 .00 .34 .08 .01 1.0 .07 Replica exchange at step 103500 time 207.00000 Repl 0 <-> 1 dE_term = 4.633e+00 (kT) dpV = 4.092e-04 d = 4.633e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .01 1.0 1.0 .17 .06 .04 .11 1.0 Replica exchange at step 103600 time 207.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .17 .13 1.0 .06 .05 1.0 .08 Replica exchange at step 103700 time 207.39999 Repl 0 <-> 1 dE_term = 2.585e+00 (kT) dpV = 2.126e-04 d = 2.586e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .08 .85 .06 .13 .10 .03 .12 .91 Replica exchange at step 103800 time 207.60001 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr 1.0 .20 .35 .61 .34 .20 1.0 Replica exchange at step 103900 time 207.80000 Repl 0 <-> 1 dE_term = 5.588e+00 (kT) dpV = 1.447e-04 d = 5.588e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .30 .74 .17 .01 .00 .03 .95 Replica exchange at step 104000 time 208.00000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .41 .00 .03 .35 .21 1.0 .29 Replica exchange at step 104100 time 208.20000 Repl 0 <-> 1 dE_term = 2.659e+00 (kT) dpV = 3.588e-05 d = 2.659e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .07 .02 .14 .03 .19 .02 .75 .99 Replica exchange at step 104200 time 208.39999 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .01 .02 .02 1.0 .12 .01 .24 Replica exchange at step 104300 time 208.60001 Repl 0 <-> 1 dE_term = 2.415e+00 (kT) dpV = 5.173e-05 d = 2.415e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .09 1.0 1.0 .01 .04 .02 1.0 .98 Replica exchange at step 104400 time 208.80000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .01 .17 1.0 .16 .08 .18 .74 Replica exchange at step 104500 time 209.00000 Repl 0 <-> 1 dE_term = -1.366e+00 (kT) dpV = 8.155e-05 d = -1.365e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 1.0 .12 .15 .00 .08 .15 1.0 Atom distribution over 5 domains: av 24899 stddev 242 min 24677 max 25291 Replica exchange at step 104600 time 209.20000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .21 1.0 .12 .35 .38 .00 1.0 Replica exchange at step 104700 time 209.39999 Repl 0 <-> 1 dE_term = 6.350e-01 (kT) dpV = 6.677e-07 d = 6.350e-01 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 x 11 12 13 14 x 15 Repl pr .53 .00 .34 .08 .06 1.0 .04 1.0 Replica exchange at step 104800 time 209.60001 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .39 1.0 .00 1.0 .04 1.0 .33 Replica exchange at step 104900 time 209.80000 Repl 0 <-> 1 dE_term = 2.699e+00 (kT) dpV = 1.562e-04 d = 2.699e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .07 .05 1.0 .05 .12 .24 .34 .87 Replica exchange at step 105000 time 210.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 .41 .02 .40 .27 .02 .08 Replica exchange at step 105100 time 210.20000 Repl 0 <-> 1 dE_term = -1.153e+00 (kT) dpV = -3.146e-04 d = -1.153e+00 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .01 .01 1.0 .66 .06 .14 1.0 Atom distribution over 5 domains: av 24899 stddev 159 min 24691 max 25056 Replica exchange at step 105200 time 210.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .13 .05 .19 .00 1.0 .00 .12 Replica exchange at step 105300 time 210.60001 Repl 0 <-> 1 dE_term = 4.237e+00 (kT) dpV = 3.662e-04 d = 4.238e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 1.0 .10 .09 .09 .09 .12 1.0 Replica exchange at step 105400 time 210.80000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .01 1.0 .01 1.0 .56 .22 1.0 Replica exchange at step 105500 time 211.00000 Repl 0 <-> 1 dE_term = -1.451e+00 (kT) dpV = -7.941e-05 d = -1.451e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .02 .11 .01 .04 .02 .20 .98 Atom distribution over 5 domains: av 24899 stddev 177 min 24703 max 25113 Replica exchange at step 105600 time 211.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .35 1.0 .98 .37 .79 .01 .17 Replica exchange at step 105700 time 211.39999 Repl 0 <-> 1 dE_term = -4.151e-01 (kT) dpV = 7.080e-05 d = -4.150e-01 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .05 1.0 .02 .03 .04 .94 .94 Atom distribution over 5 domains: av 24899 stddev 212 min 24596 max 25144 Replica exchange at step 105800 time 211.60001 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr 1.0 .04 .28 .57 .40 .80 .00 Replica exchange at step 105900 time 211.80000 Repl 0 <-> 1 dE_term = 5.637e+00 (kT) dpV = 3.111e-04 d = 5.637e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 1.0 .10 .00 .01 .01 .02 1.0 Replica exchange at step 106000 time 212.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .26 .79 .52 .04 1.0 .80 Replica exchange at step 106100 time 212.20000 Repl 0 <-> 1 dE_term = 2.711e+00 (kT) dpV = -2.040e-06 d = 2.711e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .07 1.0 .12 .05 .26 .37 .38 .96 Replica exchange at step 106200 time 212.39999 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr 1.0 .25 1.0 .03 .02 .02 .00 Replica exchange at step 106300 time 212.60001 Repl 0 <-> 1 dE_term = -7.889e-01 (kT) dpV = 2.296e-05 d = -7.889e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .02 .20 1.0 .09 1.0 .14 1.0 Atom distribution over 5 domains: av 24899 stddev 200 min 24649 max 25155 Replica exchange at step 106400 time 212.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .05 .29 .01 .03 .01 .00 .12 Replica exchange at step 106500 time 213.00000 Repl 0 <-> 1 dE_term = 3.006e+00 (kT) dpV = 2.136e-04 d = 3.006e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .05 .00 1.0 .26 .06 .07 1.0 .90 Replica exchange at step 106600 time 213.20000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .74 .44 .01 .76 .02 .10 .15 Replica exchange at step 106700 time 213.39999 Repl 0 <-> 1 dE_term = 8.808e-02 (kT) dpV = 2.262e-04 d = 8.831e-02 Repl ex 0 x 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .92 .00 1.0 .01 .00 1.0 .03 1.0 Atom distribution over 5 domains: av 24899 stddev 206 min 24722 max 25133 Replica exchange at step 106800 time 213.60001 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .04 .01 1.0 .01 1.0 .04 Replica exchange at step 106900 time 213.80000 Repl 0 <-> 1 dE_term = 2.975e+00 (kT) dpV = -6.842e-05 d = 2.975e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .05 .10 .44 .12 .01 .08 1.0 .97 Replica exchange at step 107000 time 214.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr .03 1.0 .00 .37 1.0 1.0 .93 Replica exchange at step 107100 time 214.20000 Repl 0 <-> 1 dE_term = 1.698e+00 (kT) dpV = 2.348e-05 d = 1.698e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .18 .03 1.0 1.0 .21 .00 .05 .98 Replica exchange at step 107200 time 214.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .02 .59 .00 .18 .01 .60 1.0 Replica exchange at step 107300 time 214.60001 Repl 0 <-> 1 dE_term = 3.434e+00 (kT) dpV = 4.051e-05 d = 3.434e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .03 .06 .01 1.0 1.0 .01 .05 1.0 Replica exchange at step 107400 time 214.80000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .10 1.0 .02 1.0 .03 .22 .57 Replica exchange at step 107500 time 215.00000 Repl 0 <-> 1 dE_term = 1.987e+00 (kT) dpV = 2.386e-05 d = 1.987e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .14 .03 .04 .80 .12 .00 .03 1.0 Replica exchange at step 107600 time 215.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .18 1.0 .03 .31 1.0 1.0 1.0 Replica exchange at step 107700 time 215.39999 Repl 0 <-> 1 dE_term = 3.036e+00 (kT) dpV = 3.072e-04 d = 3.037e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .05 .52 .62 .79 .75 .02 .03 1.0 Replica exchange at step 107800 time 215.60001 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .40 .11 .07 .37 .75 1.0 Replica exchange at step 107900 time 215.80000 Repl 0 <-> 1 dE_term = 1.737e+00 (kT) dpV = 1.728e-04 d = 1.737e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .18 .01 .06 .41 .09 .69 .25 .97 Replica exchange at step 108000 time 216.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .00 .85 .00 .10 .10 .19 .02 Replica exchange at step 108100 time 216.20000 Repl 0 <-> 1 dE_term = 4.113e+00 (kT) dpV = 4.042e-05 d = 4.113e+00 Repl ex 0 1 2 x 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 1.0 .34 .29 1.0 .40 .06 .97 Replica exchange at step 108200 time 216.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .09 .26 .01 .01 .01 .01 .01 Replica exchange at step 108300 time 216.60001 Repl 0 <-> 1 dE_term = 9.789e-01 (kT) dpV = 2.139e-05 d = 9.790e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .38 1.0 .04 .03 1.0 1.0 .15 1.0 Replica exchange at step 108400 time 216.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .17 .91 1.0 .71 .20 .49 .10 Replica exchange at step 108500 time 217.00000 Repl 0 <-> 1 dE_term = 3.199e+00 (kT) dpV = 6.832e-05 d = 3.199e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .12 .13 .02 .00 .71 .01 1.0 Replica exchange at step 108600 time 217.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 x 12 13 x 14 15 Repl pr .05 .06 .20 1.0 1.0 .79 1.0 Replica exchange at step 108700 time 217.39999 Repl 0 <-> 1 dE_term = 4.658e+00 (kT) dpV = 1.079e-04 d = 4.659e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .21 .38 .01 .01 .89 .06 1.0 Replica exchange at step 108800 time 217.60001 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .89 1.0 .05 .04 .04 .01 .59 Replica exchange at step 108900 time 217.80000 Repl 0 <-> 1 dE_term = 3.859e+00 (kT) dpV = 2.173e-04 d = 3.859e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .02 .82 .01 .03 .11 1.0 .78 1.0 Replica exchange at step 109000 time 218.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .05 .07 .06 .05 .21 .00 .05 Replica exchange at step 109100 time 218.20000 Repl 0 <-> 1 dE_term = 3.141e-01 (kT) dpV = 1.450e-04 d = 3.142e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .73 .06 .00 .00 .03 .34 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 210 min 24587 max 25159 Replica exchange at step 109200 time 218.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .01 1.0 1.0 .61 .04 .01 .52 Replica exchange at step 109300 time 218.60001 Repl 0 <-> 1 dE_term = 3.804e+00 (kT) dpV = -2.046e-04 d = 3.803e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 1.0 .14 .00 1.0 .48 .01 .91 Replica exchange at step 109400 time 218.80000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .03 .38 .25 1.0 .04 .02 .32 Replica exchange at step 109500 time 219.00000 Repl 0 <-> 1 dE_term = 3.779e+00 (kT) dpV = -2.690e-04 d = 3.779e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .02 1.0 .16 .00 1.0 1.0 .07 1.0 Replica exchange at step 109600 time 219.20000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .03 .85 1.0 .09 .03 1.0 1.0 Replica exchange at step 109700 time 219.39999 Repl 0 <-> 1 dE_term = 5.157e-01 (kT) dpV = -3.777e-04 d = 5.153e-01 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .60 1.0 .01 .29 .02 .03 .06 .94 Replica exchange at step 109800 time 219.60001 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .74 1.0 .27 .09 .72 .78 .00 Replica exchange at step 109900 time 219.80000 Repl 0 <-> 1 dE_term = 7.764e+00 (kT) dpV = 1.902e-04 d = 7.764e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .00 .03 .04 .01 .09 .20 .01 1.0 Replica exchange at step 110000 time 220.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .12 .09 1.0 .11 .11 .97 Replica exchange at step 110100 time 220.20000 Repl 0 <-> 1 dE_term = 2.633e+00 (kT) dpV = 2.403e-04 d = 2.633e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .07 1.0 .01 .00 .42 1.0 .61 .91 Atom distribution over 5 domains: av 24899 stddev 218 min 24642 max 25125 Replica exchange at step 110200 time 220.39999 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 1.0 1.0 1.0 .00 .18 .03 Replica exchange at step 110300 time 220.60001 Repl 0 <-> 1 dE_term = -1.428e+00 (kT) dpV = -1.084e-04 d = -1.429e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .30 .01 .00 .04 1.0 .21 1.0 Atom distribution over 5 domains: av 24899 stddev 245 min 24690 max 25248 Replica exchange at step 110400 time 220.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 12 13 14 15 Repl pr .00 .03 .39 1.0 .08 .02 .01 Replica exchange at step 110500 time 221.00000 Repl 0 <-> 1 dE_term = -6.028e-02 (kT) dpV = -1.048e-04 d = -6.039e-02 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 1.0 .21 .20 .09 1.0 1.0 .98 Atom distribution over 5 domains: av 24899 stddev 173 min 24764 max 25105 Replica exchange at step 110600 time 221.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .02 .01 .03 .00 .55 .09 .23 Replica exchange at step 110700 time 221.39999 Repl 0 <-> 1 dE_term = 1.287e+00 (kT) dpV = 1.190e-04 d = 1.287e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .28 .12 .05 .32 1.0 .10 .01 .96 Replica exchange at step 110800 time 221.60001 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .16 .50 .18 .01 .02 .84 .31 Replica exchange at step 110900 time 221.80000 Repl 0 <-> 1 dE_term = 1.748e+00 (kT) dpV = 3.772e-05 d = 1.748e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .17 .16 .08 .05 .08 .01 .00 .95 Replica exchange at step 111000 time 222.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .01 .06 .02 .00 .18 1.0 .82 Replica exchange at step 111100 time 222.20000 Repl 0 <-> 1 dE_term = 3.908e+00 (kT) dpV = 2.158e-04 d = 3.908e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .02 1.0 .09 .06 .93 .01 .39 1.0 Replica exchange at step 111200 time 222.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .27 .02 .01 .20 .02 .30 .21 Replica exchange at step 111300 time 222.60001 Repl 0 <-> 1 dE_term = 5.757e+00 (kT) dpV = 2.975e-04 d = 5.758e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .00 1.0 .04 1.0 .24 .01 .01 1.0 Replica exchange at step 111400 time 222.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .53 1.0 .25 .08 .10 .02 .04 Replica exchange at step 111500 time 223.00000 Repl 0 <-> 1 dE_term = 2.103e+00 (kT) dpV = -1.324e-04 d = 2.103e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .12 .11 .07 .04 1.0 .88 .08 1.0 Replica exchange at step 111600 time 223.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .01 .00 .03 .17 1.0 .00 .01 Replica exchange at step 111700 time 223.39999 Repl 0 <-> 1 dE_term = 3.325e-01 (kT) dpV = -1.202e-04 d = 3.324e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .72 .64 .65 .11 .00 .16 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 169 min 24710 max 25061 Replica exchange at step 111800 time 223.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .07 .00 .13 .00 1.0 .06 .36 Replica exchange at step 111900 time 223.80000 Repl 0 <-> 1 dE_term = 7.857e-01 (kT) dpV = -7.183e-06 d = 7.857e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 9 10 11 12 13 14 15 Repl pr .46 .86 1.0 .75 .33 .73 .34 .95 Atom distribution over 5 domains: av 24899 stddev 201 min 24708 max 25173 Replica exchange at step 112000 time 224.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .11 .00 1.0 .01 .01 .05 .86 Replica exchange at step 112100 time 224.20000 Repl 0 <-> 1 dE_term = 4.112e+00 (kT) dpV = 3.948e-04 d = 4.112e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .03 .78 .75 1.0 .59 .20 .94 Replica exchange at step 112200 time 224.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .19 .05 .14 .41 .03 .32 Replica exchange at step 112300 time 224.60001 Repl 0 <-> 1 dE_term = 4.730e+00 (kT) dpV = 4.839e-05 d = 4.730e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .02 .13 .35 .98 .01 .19 .99 Replica exchange at step 112400 time 224.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .00 .02 1.0 .09 1.0 .03 Replica exchange at step 112500 time 225.00000 Repl 0 <-> 1 dE_term = 2.315e-01 (kT) dpV = 1.136e-04 d = 2.316e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .79 .27 .10 .00 .01 .00 1.0 .99 Atom distribution over 5 domains: av 24899 stddev 231 min 24691 max 25194 Replica exchange at step 112600 time 225.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .94 .11 .02 .01 1.0 1.0 .00 Replica exchange at step 112700 time 225.39999 Repl 0 <-> 1 dE_term = 3.185e+00 (kT) dpV = 2.897e-05 d = 3.185e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .04 .00 .09 .08 .21 .11 1.0 .92 Replica exchange at step 112800 time 225.60001 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .13 .02 .09 .02 .04 .11 .01 Replica exchange at step 112900 time 225.80000 Repl 0 <-> 1 dE_term = 6.301e+00 (kT) dpV = 7.920e-05 d = 6.301e+00 Repl ex 0 1 2 x 3 4 x 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 .05 .30 1.0 1.0 .09 .12 1.0 Replica exchange at step 113000 time 226.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .07 .07 .01 .06 .18 .12 .45 Replica exchange at step 113100 time 226.20000 Repl 0 <-> 1 dE_term = 6.598e+00 (kT) dpV = 1.253e-04 d = 6.598e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 .68 .23 .13 .01 .31 .22 .98 Replica exchange at step 113200 time 226.39999 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr 1.0 .04 .24 .20 .11 .02 1.0 Replica exchange at step 113300 time 226.60001 Repl 0 <-> 1 dE_term = 2.517e+00 (kT) dpV = -5.666e-07 d = 2.517e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .08 .18 .07 .00 .49 .01 .24 .88 Replica exchange at step 113400 time 226.80000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .10 .17 1.0 1.0 .00 1.0 .01 Replica exchange at step 113500 time 227.00000 Repl 0 <-> 1 dE_term = 1.189e+00 (kT) dpV = 1.093e-04 d = 1.189e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .30 .25 .05 .06 .34 .02 .11 1.0 Atom distribution over 5 domains: av 24899 stddev 282 min 24594 max 25253 Replica exchange at step 113600 time 227.20000 Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .12 .01 1.0 .22 .34 .21 .42 Replica exchange at step 113700 time 227.39999 Repl 0 <-> 1 dE_term = -1.327e+00 (kT) dpV = -1.340e-04 d = -1.327e+00 Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 1.0 1.0 .00 .00 .06 .09 .87 Atom distribution over 5 domains: av 24899 stddev 275 min 24606 max 25307 Replica exchange at step 113800 time 227.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .55 .74 .33 .04 .18 .05 .00 Replica exchange at step 113900 time 227.80000 Repl 0 <-> 1 dE_term = 2.209e-01 (kT) dpV = 2.233e-05 d = 2.209e-01 Repl ex 0 x 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .80 .08 .12 1.0 .01 .26 .81 1.0 Atom distribution over 5 domains: av 24899 stddev 242 min 24616 max 25176 Replica exchange at step 114000 time 228.00000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .04 .25 .22 .14 .27 .00 1.0 Replica exchange at step 114100 time 228.20000 Repl 0 <-> 1 dE_term = 1.419e-01 (kT) dpV = 1.680e-04 d = 1.421e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .87 .45 .02 .04 .10 .37 1.0 .95 Atom distribution over 5 domains: av 24899 stddev 188 min 24711 max 25121 Replica exchange at step 114200 time 228.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 x 14 15 Repl pr .00 .02 .00 .02 .01 1.0 1.0 Replica exchange at step 114300 time 228.60001 Repl 0 <-> 1 dE_term = 1.810e+00 (kT) dpV = -3.448e-04 d = 1.810e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .16 .14 1.0 1.0 .02 .66 .31 1.0 Replica exchange at step 114400 time 228.80000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .02 .05 .02 1.0 .35 .57 .08 Replica exchange at step 114500 time 229.00000 Repl 0 <-> 1 dE_term = -1.810e-01 (kT) dpV = -2.601e-04 d = -1.812e-01 Repl ex 0 x 1 2 x 3 4 x 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 1.0 1.0 .82 .08 .07 .92 1.0 Atom distribution over 5 domains: av 24899 stddev 211 min 24601 max 25134 Replica exchange at step 114600 time 229.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .03 .01 .07 .16 .05 .03 .24 Replica exchange at step 114700 time 229.39999 Repl 0 <-> 1 dE_term = 4.338e+00 (kT) dpV = 1.371e-04 d = 4.339e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 x 9 10 x 11 12 13 14 15 Repl pr .01 .39 1.0 1.0 .21 .49 .03 .91 Replica exchange at step 114800 time 229.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .07 .02 .00 .00 .00 .10 1.0 Replica exchange at step 114900 time 229.80000 Repl 0 <-> 1 dE_term = 3.544e+00 (kT) dpV = 9.053e-05 d = 3.544e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .03 .03 .89 1.0 .64 .67 .29 1.0 Replica exchange at step 115000 time 230.00000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .09 .04 .06 .25 .42 .04 .09 Replica exchange at step 115100 time 230.20000 Repl 0 <-> 1 dE_term = -4.097e-01 (kT) dpV = 1.720e-05 d = -4.097e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .09 1.0 1.0 .02 .09 .16 1.0 Atom distribution over 5 domains: av 24899 stddev 224 min 24686 max 25151 Replica exchange at step 115200 time 230.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .23 .02 .16 .09 1.0 .44 .94 Replica exchange at step 115300 time 230.60001 Repl 0 <-> 1 dE_term = -5.753e-02 (kT) dpV = 9.578e-05 d = -5.743e-02 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .00 .02 .10 .04 .09 .50 1.0 Atom distribution over 5 domains: av 24899 stddev 191 min 24679 max 25130 Replica exchange at step 115400 time 230.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .16 .46 .27 .01 .06 .03 .06 Replica exchange at step 115500 time 231.00000 Repl 0 <-> 1 dE_term = -1.945e-01 (kT) dpV = -1.085e-04 d = -1.946e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .01 .03 .00 .37 .08 .02 1.0 Atom distribution over 5 domains: av 24899 stddev 216 min 24637 max 25152 Replica exchange at step 115600 time 231.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .50 .08 1.0 .41 .08 1.0 .25 Replica exchange at step 115700 time 231.39999 Repl 0 <-> 1 dE_term = 2.403e+00 (kT) dpV = 1.669e-04 d = 2.403e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr .09 .01 .02 .02 .51 1.0 .00 1.0 Replica exchange at step 115800 time 231.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .16 .30 .15 .14 .01 .05 1.0 Replica exchange at step 115900 time 231.80000 Repl 0 <-> 1 dE_term = 2.527e+00 (kT) dpV = 1.404e-04 d = 2.527e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .08 .89 .02 1.0 .17 1.0 1.0 .99 Replica exchange at step 116000 time 232.00000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .05 .08 .13 1.0 .16 .32 .27 Replica exchange at step 116100 time 232.20000 Repl 0 <-> 1 dE_term = 5.530e+00 (kT) dpV = 9.516e-05 d = 5.530e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 1.0 .00 .05 .05 .00 .30 .94 Replica exchange at step 116200 time 232.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .19 1.0 .12 .04 1.0 .29 .68 Replica exchange at step 116300 time 232.60001 Repl 0 <-> 1 dE_term = 2.427e+00 (kT) dpV = -1.764e-05 d = 2.427e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .09 .79 .02 .02 .68 .01 .54 1.0 Replica exchange at step 116400 time 232.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .00 .00 .25 .32 .25 .70 Replica exchange at step 116500 time 233.00000 Repl 0 <-> 1 dE_term = 3.117e+00 (kT) dpV = 4.804e-05 d = 3.117e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .04 .06 .01 .16 .34 .01 .26 1.0 Replica exchange at step 116600 time 233.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .35 .23 .03 .01 .04 .46 1.0 Replica exchange at step 116700 time 233.39999 Repl 0 <-> 1 dE_term = 6.159e+00 (kT) dpV = -5.617e-06 d = 6.159e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .00 1.0 .27 .30 .08 .03 .01 .99 Replica exchange at step 116800 time 233.60001 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .02 .01 1.0 .05 .42 .55 Replica exchange at step 116900 time 233.80000 Repl 0 <-> 1 dE_term = 4.654e+00 (kT) dpV = 4.097e-04 d = 4.654e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .01 .02 .00 .33 .10 .14 .01 .92 Replica exchange at step 117000 time 234.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr 1.0 1.0 .02 .83 .08 1.0 .01 Replica exchange at step 117100 time 234.20000 Repl 0 <-> 1 dE_term = 2.609e+00 (kT) dpV = 2.779e-04 d = 2.610e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .07 .44 .02 .86 .02 .25 .03 1.0 Replica exchange at step 117200 time 234.39999 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 x 12 13 x 14 15 Repl pr .00 .02 .00 .80 .20 .20 1.0 Replica exchange at step 117300 time 234.60001 Repl 0 <-> 1 dE_term = 6.638e-01 (kT) dpV = 1.336e-04 d = 6.639e-01 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .51 1.0 .23 .02 .00 .01 .57 .97 Replica exchange at step 117400 time 234.80000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .02 .73 .02 1.0 1.0 .06 .01 Replica exchange at step 117500 time 235.00000 Repl 0 <-> 1 dE_term = 3.289e+00 (kT) dpV = 1.024e-04 d = 3.290e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .04 .63 .15 .05 .62 .09 .17 1.0 Replica exchange at step 117600 time 235.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .01 .01 .03 .01 .03 .02 .08 Replica exchange at step 117700 time 235.39999 Repl 0 <-> 1 dE_term = 1.171e+00 (kT) dpV = 2.214e-05 d = 1.171e+00 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .31 1.0 .08 1.0 .18 .02 .10 .93 Atom distribution over 5 domains: av 24899 stddev 185 min 24726 max 25180 Replica exchange at step 117800 time 235.60001 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .23 .38 .09 .20 1.0 1.0 .55 Replica exchange at step 117900 time 235.80000 Repl 0 <-> 1 dE_term = 4.157e+00 (kT) dpV = 4.438e-04 d = 4.158e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .02 .00 .02 .03 1.0 .12 .06 .98 Replica exchange at step 118000 time 236.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .03 1.0 .21 1.0 .08 .10 .01 Replica exchange at step 118100 time 236.20000 Repl 0 <-> 1 dE_term = 2.300e+00 (kT) dpV = 3.073e-04 d = 2.300e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .10 .00 .01 .13 .03 .03 1.0 1.0 Replica exchange at step 118200 time 236.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 Repl pr .80 1.0 .15 .76 .25 .06 1.0 Replica exchange at step 118300 time 236.60001 Repl 0 <-> 1 dE_term = 5.273e+00 (kT) dpV = 1.327e-04 d = 5.273e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 .41 .61 .02 .02 1.0 .05 .94 Replica exchange at step 118400 time 236.80000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .46 .02 1.0 .04 .11 .62 .00 Replica exchange at step 118500 time 237.00000 Repl 0 <-> 1 dE_term = 3.048e+00 (kT) dpV = 3.789e-04 d = 3.048e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .05 .05 .06 .03 .17 .32 .10 1.0 Replica exchange at step 118600 time 237.20000 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .89 .53 .13 .01 .25 .13 .00 Replica exchange at step 118700 time 237.39999 Repl 0 <-> 1 dE_term = 3.599e-01 (kT) dpV = 2.016e-04 d = 3.601e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .70 .04 .07 .02 .26 .02 .06 1.0 Atom distribution over 5 domains: av 24899 stddev 148 min 24820 max 25112 Replica exchange at step 118800 time 237.60001 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .16 .25 1.0 .01 .22 1.0 .00 Replica exchange at step 118900 time 237.80000 Repl 0 <-> 1 dE_term = 2.078e+00 (kT) dpV = -1.197e-05 d = 2.078e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .13 .12 .29 .01 .02 .27 .29 1.0 Replica exchange at step 119000 time 238.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .03 .89 .59 .17 .64 1.0 Replica exchange at step 119100 time 238.20000 Repl 0 <-> 1 dE_term = -4.586e-01 (kT) dpV = 1.085e-05 d = -4.586e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr 1.0 .64 .12 .01 1.0 .02 .65 1.0 Atom distribution over 5 domains: av 24899 stddev 174 min 24720 max 25089 Replica exchange at step 119200 time 238.39999 Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .13 1.0 .11 .23 .10 .02 .29 Replica exchange at step 119300 time 238.60001 Repl 0 <-> 1 dE_term = -6.813e-01 (kT) dpV = -2.469e-06 d = -6.813e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr 1.0 .14 .01 .05 1.0 .27 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 116 min 24812 max 24987 Replica exchange at step 119400 time 238.80000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .08 .96 .01 .01 .19 Replica exchange at step 119500 time 239.00000 Repl 0 <-> 1 dE_term = 6.485e-01 (kT) dpV = 2.279e-05 d = 6.485e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .52 1.0 .05 .04 .00 .84 .02 .98 Atom distribution over 5 domains: av 24899 stddev 275 min 24568 max 25277 Replica exchange at step 119600 time 239.20000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .23 .03 .02 1.0 .03 .00 .32 Replica exchange at step 119700 time 239.39999 Repl 0 <-> 1 dE_term = 3.868e+00 (kT) dpV = 9.126e-05 d = 3.869e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .02 .04 .44 .02 .01 .08 1.0 1.0 Replica exchange at step 119800 time 239.60001 Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .82 .00 .07 .03 .24 .01 .15 Replica exchange at step 119900 time 239.80000 Repl 0 <-> 1 dE_term = -2.761e-01 (kT) dpV = -1.694e-04 d = -2.762e-01 Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .00 1.0 1.0 .07 .04 .03 .99 Atom distribution over 5 domains: av 24899 stddev 159 min 24735 max 25078 Replica exchange at step 120000 time 240.00000 Repl ex 0 1 x 2 3 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr .87 .01 1.0 .63 1.0 .15 .37 Replica exchange at step 120100 time 240.20000 Repl 0 <-> 1 dE_term = 6.462e-01 (kT) dpV = 5.779e-05 d = 6.462e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .52 .14 .00 .10 .00 .00 .01 .98 Atom distribution over 5 domains: av 24899 stddev 148 min 24692 max 25017 Replica exchange at step 120200 time 240.39999 Repl ex 0 1 x 2 3 x 4 5 x 6 7 x 8 9 x 10 11 12 13 14 15 Repl pr 1.0 .10 1.0 1.0 1.0 .10 .72 Replica exchange at step 120300 time 240.60001 Repl 0 <-> 1 dE_term = -1.987e+00 (kT) dpV = -3.575e-05 d = -1.988e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .02 .01 .36 .01 .02 .06 .93 Atom distribution over 5 domains: av 24899 stddev 216 min 24688 max 25175 Replica exchange at step 120400 time 240.80000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 10 11 12 13 x 14 15 Repl pr .68 1.0 1.0 .11 .04 .02 .15 Replica exchange at step 120500 time 241.00000 Repl 0 <-> 1 dE_term = 3.112e+00 (kT) dpV = 1.878e-04 d = 3.112e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .04 .02 .04 .09 1.0 .55 .00 1.0 Replica exchange at step 120600 time 241.20000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 .20 .60 .00 .70 .06 1.0 Replica exchange at step 120700 time 241.39999 Repl 0 <-> 1 dE_term = 1.169e+00 (kT) dpV = 1.413e-04 d = 1.170e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .31 .36 .01 .04 .06 .65 .11 1.0 Atom distribution over 5 domains: av 24899 stddev 197 min 24652 max 25180 Replica exchange at step 120800 time 241.60001 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 x 10 11 x 12 13 14 15 Repl pr .23 .55 1.0 .00 1.0 1.0 .01 Replica exchange at step 120900 time 241.80000 Repl 0 <-> 1 dE_term = 4.650e+00 (kT) dpV = -1.227e-04 d = 4.650e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .37 .02 .01 1.0 .05 .01 .87 Replica exchange at step 121000 time 242.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 Repl pr .31 .01 1.0 .04 1.0 .15 .06 Replica exchange at step 121100 time 242.20000 Repl 0 <-> 1 dE_term = 5.053e+00 (kT) dpV = 9.532e-05 d = 5.053e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .01 1.0 .22 1.0 .00 .02 .27 1.0 Replica exchange at step 121200 time 242.39999 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .27 .04 .01 1.0 1.0 .00 .83 Replica exchange at step 121300 time 242.60001 Repl 0 <-> 1 dE_term = 1.947e+00 (kT) dpV = 2.864e-04 d = 1.947e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .14 .05 .77 .40 1.0 .18 .19 .96 Replica exchange at step 121400 time 242.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .45 .18 .13 .25 .03 .12 .01 Replica exchange at step 121500 time 243.00000 Repl 0 <-> 1 dE_term = 1.885e+00 (kT) dpV = 7.050e-06 d = 1.885e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 13 14 x 15 Repl pr .15 .01 .04 1.0 .50 .00 .95 1.0 Replica exchange at step 121600 time 243.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .14 .50 .35 .15 .03 .18 .33 Replica exchange at step 121700 time 243.39999 Repl 0 <-> 1 dE_term = 3.424e+00 (kT) dpV = -5.471e-05 d = 3.424e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .03 .02 .04 .15 .05 .04 .26 .93 Replica exchange at step 121800 time 243.60001 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .08 .00 .81 .16 .10 .16 .17 Replica exchange at step 121900 time 243.80000 Repl 0 <-> 1 dE_term = 4.235e+00 (kT) dpV = 6.029e-05 d = 4.235e+00 Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .01 .07 .02 .01 1.0 .04 .07 1.0 Replica exchange at step 122000 time 244.00000 Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 Repl pr .09 .10 1.0 .17 .04 .06 .06 Replica exchange at step 122100 time 244.20000 Repl 0 <-> 1 dE_term = 5.164e+00 (kT) dpV = 2.485e-04 d = 5.164e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 Repl pr .01 .01 .04 .01 .39 1.0 .29 .99 Replica exchange at step 122200 time 244.39999 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .10 .10 .25 .13 .01 .07 .06 Replica exchange at step 122300 time 244.60001 Repl 0 <-> 1 dE_term = 3.856e+00 (kT) dpV = 4.708e-05 d = 3.856e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .02 .03 .01 .50 .01 1.0 .65 1.0 Replica exchange at step 122400 time 244.80000 Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 Repl pr .02 1.0 .03 .03 .16 .05 .00 Replica exchange at step 122500 time 245.00000 Repl 0 <-> 1 dE_term = 7.699e-01 (kT) dpV = -5.508e-06 d = 7.699e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .46 .19 .00 .07 .01 .00 .14 .97 Replica exchange at step 122600 time 245.20000 Repl ex 0 1 x 2 3 x 4 5 x 6 7 8 9 x 10 11 12 13 x 14 15 Repl pr .42 .29 1.0 .99 1.0 .50 1.0 Replica exchange at step 122700 time 245.39999 Repl 0 <-> 1 dE_term = 3.653e+00 (kT) dpV = -1.711e-05 d = 3.653e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 .00 .05 .62 .24 .21 1.0 .95 Replica exchange at step 122800 time 245.60001 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr 1.0 1.0 .02 .02 .06 .02 .73 Replica exchange at step 122900 time 245.80000 Repl 0 <-> 1 dE_term = 1.103e+00 (kT) dpV = 2.087e-04 d = 1.103e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 Repl pr .33 .01 .01 1.0 .47 .01 .23 .99 Replica exchange at step 123000 time 246.00000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .24 .02 .31 .01 1.0 .01 Replica exchange at step 123100 time 246.20000 Repl 0 <-> 1 dE_term = -9.295e-01 (kT) dpV = -2.345e-04 d = -9.298e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 x 9 10 x 11 12 13 14 x 15 Repl pr 1.0 .06 .24 .14 .11 1.0 .01 .99 Atom distribution over 5 domains: av 24899 stddev 214 min 24659 max 25164 Replica exchange at step 123200 time 246.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 1.0 .01 1.0 .02 .56 .15 Replica exchange at step 123300 time 246.60001 Repl 0 <-> 1 dE_term = 1.289e+00 (kT) dpV = 2.037e-05 d = 1.289e+00 Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .28 1.0 .43 .90 .13 .05 .25 1.0 Replica exchange at step 123400 time 246.80000 Repl ex 0 1 x 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .00 .09 .67 .23 .01 .03 Replica exchange at step 123500 time 247.00000 Repl 0 <-> 1 dE_term = 1.947e-01 (kT) dpV = 2.369e-04 d = 1.950e-01 Repl ex 0 x 1 2 x 3 4 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 Repl pr .82 .30 .11 .85 1.0 1.0 1.0 1.0 Atom distribution over 5 domains: av 24899 stddev 262 min 24691 max 25291 Replica exchange at step 123600 time 247.20000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .01 .52 .09 .02 .18 .06 .19 Replica exchange at step 123700 time 247.39999 Repl 0 <-> 1 dE_term = -1.289e+00 (kT) dpV = 8.512e-05 d = -1.289e+00 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .06 .01 .01 .09 .52 .09 .99 Atom distribution over 5 domains: av 24899 stddev 201 min 24677 max 25125 Replica exchange at step 123800 time 247.60001 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 12 13 x 14 15 Repl pr .05 .20 .03 .43 .54 .17 1.0 Replica exchange at step 123900 time 247.80000 Repl 0 <-> 1 dE_term = -1.325e+00 (kT) dpV = 2.010e-04 d = -1.325e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .58 .03 .28 .08 .14 .01 1.0 Atom distribution over 5 domains: av 24899 stddev 213 min 24682 max 25161 Replica exchange at step 124000 time 248.00000 Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .12 .05 .00 .43 .48 .03 .34 Replica exchange at step 124100 time 248.20000 Repl 0 <-> 1 dE_term = 1.866e-01 (kT) dpV = -1.463e-04 d = 1.865e-01 Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 Repl pr .83 1.0 .42 .09 .11 .49 .42 .92 Atom distribution over 5 domains: av 24899 stddev 214 min 24687 max 25191 Replica exchange at step 124200 time 248.39999 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .67 .44 .04 .30 .39 .03 .01 Replica exchange at step 124300 time 248.60001 Repl 0 <-> 1 dE_term = 2.339e+00 (kT) dpV = 9.324e-05 d = 2.339e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 Repl pr .10 .00 .07 .01 .00 1.0 .78 .87 Replica exchange at step 124400 time 248.80000 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .07 1.0 .15 1.0 .50 .21 .04 Replica exchange at step 124500 time 249.00000 Repl 0 <-> 1 dE_term = 1.190e+00 (kT) dpV = 5.841e-05 d = 1.190e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .30 .12 .09 .00 .02 .01 1.0 1.0 Replica exchange at step 124600 time 249.20000 Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 x 10 11 12 13 x 14 15 Repl pr .07 .45 .26 .32 1.0 .00 1.0 Replica exchange at step 124700 time 249.39999 Repl 0 <-> 1 dE_term = 2.079e+00 (kT) dpV = 3.062e-04 d = 2.079e+00 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr .13 .04 .05 .01 .04 .11 .51 .98 Replica exchange at step 124800 time 249.60001 Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr .24 .76 .36 .99 .05 .04 .03 Replica exchange at step 124900 time 249.80000 Repl 0 <-> 1 dE_term = 4.000e+00 (kT) dpV = 3.872e-04 d = 4.000e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .02 .23 .00 .75 1.0 .01 1.0 .99 Replica exchange at step 125000 time 250.00000 Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr .01 1.0 1.0 .04 .07 .09 .10 Replica exchange at step 125100 time 250.20000 Repl 0 <-> 1 dE_term = 1.737e+00 (kT) dpV = 2.204e-04 d = 1.737e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .18 .66 .02 .02 .33 .01 .14 1.0 Replica exchange at step 125200 time 250.39999 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 x 14 15 Repl pr .00 .31 .24 .06 .03 .84 .85 Replica exchange at step 125300 time 250.60001 Repl 0 <-> 1 dE_term = 4.527e-01 (kT) dpV = -6.107e-06 d = 4.526e-01 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 Repl pr .64 .02 .07 .00 .12 .01 .45 .95 Replica exchange at step 125400 time 250.80000 Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .03 .26 .15 .56 .17 .16 .02 Replica exchange at step 125500 time 251.00000 Repl 0 <-> 1 dE_term = -1.828e-01 (kT) dpV = -1.834e-04 d = -1.830e-01 Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 Repl pr 1.0 .10 .00 .01 .08 .11 .20 1.0 Atom distribution over 5 domains: av 24899 stddev 249 min 24659 max 25258 Replica exchange at step 125600 time 251.20000 Repl ex 0 1 x 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 Repl pr 1.0 .09 .71 .08 .03 .53 .16 Replica exchange at step 125700 time 251.39999 Repl 0 <-> 1 dE_term = -1.339e+00 (kT) dpV = 8.581e-05 d = -1.339e+00 Repl ex 0 x 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr 1.0 .74 .01 .24 1.0 .13 .20 1.0 Atom distribution over 5 domains: av 24899 stddev 191 min 24715 max 25110 Replica exchange at step 125800 time 251.60001 Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 Repl pr .33 .03 .02 .81 .05 1.0 .00 Replica exchange at step 125900 time 251.80000 Repl 0 <-> 1 dE_term = 5.824e+00 (kT) dpV = 1.119e-04 d = 5.824e+00 Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 x 15 Repl pr .00 1.0 .09 .01 1.0 .03 .09 1.0 Replica exchange at step 126000 time 252.00000 Repl ex 0 1 x 2 3 x 4 5 6 7 x 8 9 10 11 12 13 14 15 Repl pr 1.0 .26 .00 1.0 .19 .50 .01 Replica exchange at step 126100 time 252.20000 Repl 0 <-> 1 dE_term = 1.850e+00 (kT) dpV = 2.073e-05 d = 1.850e+00 Repl ex 0 1 2 3 4 x 5 6 7 8 x 9 10 11 12 13 14 x 15 Repl pr .16 .02 1.0 .07 .43 .06 .08 1.0 Replica exchange at step 126200 time 252.39999 Repl ex 0 1 x 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 Repl pr .79 .60 .01 .07 .02 1.0 .02 Replica exchange at step 126300 time 252.60001 Repl 0 <-> 1 dE_term = 5.600e+00 (kT) dpV = -6.737e-05 d = 5.600e+00 Repl ex 0 1 2 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .00 .01 .02 .52 .01 .25 .69 1.0 Replica exchange at step 126400 time 252.80000 Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Repl pr .21 .10 .06 .21 .05 .06 .01 Replica exchange at step 126500 time 253.00000 Repl 0 <-> 1 dE_term = 3.574e+00 (kT) dpV = -1.478e-04 d = 3.574e+00 Repl ex 0 1 2 3 4 x 5 6 x 7 8 9 10 11 12 x 13 14 x 15 Repl pr .03 .00 1.0 1.0 .03 .20 1.0 1.0