:-) GROMACS - gmx mdrun, 2024.3 (-: Copyright 1991-2024 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Vladimir Basov Cathrine Bergh Eliane Briand Ania Brown Mahesh Doijade Giacomo Fiorin Stefan Fleischmann Sergey Gorelov Gilles Gouaillardet Alan Gray M. Eric Irrgang Farzaneh Jalalypour Joe Jordan Carsten Kutzner Justin A. Lemkul Magnus Lundborg Pascal Merz Vedran Miletic Dmitry Morozov Julien Nabet Szilard Pall Andrea Pasquadibisceglie Michele Pellegrino Hubert Santuz Roland Schulz Tatiana Shugaeva Alexey Shvetsov Philip Turner Alessandra Villa Sebastian Wingbermuehle Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Oliver Fleetwood Vytas Gapsys Gaurav Garg Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Victor Holanda Aleksei Iupinov Christoph Junghans Prashanth Kanduri Dimitrios Karkoulis Peter Kasson Sebastian Kehl Sebastian Keller Jiri Kraus Per Larsson Viveca Lindahl Erik Marklund Pieter Meulenhoff Teemu Murtola Sander Pronk Michael Shirts Alfons Sijbers Balint Soproni David van der Spoel Peter Tieleman Carsten Uphoff Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov Coordinated by the GROMACS project leaders: Berk Hess and Erik Lindahl GROMACS: gmx mdrun, version 2024.3 Executable: /opt/gromacs/gromacs-2024.3/build_serial/bin/gmx Data prefix: /usr/local/gromacs Working dir: /home/nora/SU/Gromacs/equil_2 Process ID: 1223729 Command line: gmx mdrun -deffnm npt GROMACS version: 2024.3 Precision: mixed Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 128) GPU support: CUDA NBNxM GPU setup: super-cluster 2x2x2 / cluster 8 SIMD instructions: AVX_512 CPU FFT library: fftw-3.3.10-sse2-avx GPU FFT library: cuFFT Multi-GPU FFT: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 11.4.0 C compiler flags: -fexcess-precision=fast -funroll-all-loops -march=skylake-avx512 -Wno-missing-field-initializers -O3 -DNDEBUG C++ compiler: /usr/bin/c++ GNU 11.4.0 C++ compiler flags: -fexcess-precision=fast -funroll-all-loops -march=skylake-avx512 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -O3 -DNDEBUG BLAS library: External - detected on the system LAPACK library: External - detected on the system CUDA compiler: /usr/local/cuda-12.4/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2024 NVIDIA Corporation;Built on Thu_Mar_28_02:18:24_PDT_2024;Cuda compilation tools, release 12.4, V12.4.131;Build cuda_12.4.r12.4/compiler.34097967_0 CUDA compiler flags:-std=c++17;--generate-code=arch=compute_50,code=sm_50;--generate-code=arch=compute_52,code=sm_52;--generate-code=arch=compute_60,code=sm_60;--generate-code=arch=compute_61,code=sm_61;--generate-code=arch=compute_70,code=sm_70;--generate-code=arch=compute_75,code=sm_75;--generate-code=arch=compute_80,code=sm_80;--generate-code=arch=compute_86,code=sm_86;--generate-code=arch=compute_89,code=sm_89;--generate-code=arch=compute_90,code=sm_90;-Wno-deprecated-gpu-targets;--generate-code=arch=compute_53,code=sm_53;--generate-code=arch=compute_80,code=sm_80;-use_fast_math;-Xptxas;-warn-double-usage;-Xptxas;-Werror;-D_FORCE_INLINES;-Xcompiler;-fopenmp;-fexcess-precision=fast -funroll-all-loops -march=skylake-avx512 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -O3 -DNDEBUG CUDA driver: 13.20 CUDA runtime: 12.40 Running on 1 node with total 32 cores, 32 processing units, 1 compatible GPU Hardware detected on host gpu-server: CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) Gold 6130 CPU @ 2.10GHz Family: 6 Model: 85 Stepping: 4 Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA 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: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] Package 1: [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] CPU limit set by OS: -1 Recommended max number of threads: 32 GPU info: Number of GPUs detected: 1 #0: NVIDIA NVIDIA GeForce RTX 3070, compute cap.: 8.6, ECC: no, stat: compatible ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ https://doi.org/10.5281/zenodo.13456374 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 250000 init-step = 0 simulation-part = 1 mts = false mass-repartition-factor = 1 comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = 2147080507 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 500 nstvout = 500 nstfout = 0 nstlog = 500 nstcalcenergy = 100 nstenergy = 500 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 verlet-buffer-pressure-tolerance = -1 rlist = 1.2 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.2 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Force-switch rvdw-switch = 1 rvdw = 1.2 DispCorr = No table-extension = 1 fourierspacing = 0.16 fourier-nx = 48 fourier-ny = 48 fourier-nz = 48 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 ensemble-temperature-setting = constant ensemble-temperature = 298 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = C-rescale pcoupltype = Isotropic nstpcouple = 10 tau-p = 5 compressibility (3x3): compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} refcoord-scaling = COM posres-com (3): posres-com[0]= 4.97240e-01 posres-com[1]= 5.02241e-01 posres-com[2]= 5.00057e-01 posres-comB (3): posres-comB[0]= 4.97240e-01 posres-comB[1]= 5.02241e-01 posres-comB[2]= 5.00057e-01 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = true Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = grpopts: nrdf: 80470 ref-t: 298 tau-t: 1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 1.2 to 1.345 When checking whether update groups are usable: Domain decomposition is not active, so there is no need for update groups 1 GPU selected for this run. Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node: PP:0,PME:0 PP tasks will do (non-perturbed) short-ranged interactions on the GPU PP task will update and constrain coordinates on the GPU PME tasks will do all aspects on the GPU Using 1 MPI thread Using 32 OpenMP threads System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -8.333e-06 Initialized non-bonded Coulomb Ewald tables, spacing: 1.02e-03 size: 1176 Generated table with 1172 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1172 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1172 data points for 1-4 LJ12. Tabscale = 500 points/nm Using GPU 8x8 nonbonded short-range kernels Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning: outer list: updated every 100 steps, buffer 0.145 nm, rlist 1.345 nm inner list: updated every 12 steps, buffer 0.004 nm, rlist 1.204 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.298 nm, rlist 1.498 nm inner list: updated every 12 steps, buffer 0.053 nm, rlist 1.253 nm The average pressure is off by at most 0.19 bar due to missing LJ interactions Pinning threads with an auto-selected logical cpu stride of 1 Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 959 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. Bernetti, G. Bussi Pressure control using stochastic cell rescaling J. Chem. Phys. 153 (2020) pp. 114107 -------- -------- --- Thank You --- -------- -------- There are: 39732 Atoms Updating coordinates and applying constraints on the GPU. Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest Started mdrun on rank 0 Tue May 12 13:24:05 2026 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59520e+03 4.33594e+03 2.92480e+03 2.33708e+02 -8.96218e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42689e+03 1.29755e+04 7.44075e+04 -6.20322e+05 1.85840e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.25447e-01 -5.21461e+05 9.95928e+04 -4.21868e+05 -4.21875e+05 Temperature Pressure (bar) Constr. rmsd 2.97707e+02 -1.02225e+02 0.00000e+00 Step Time 500 1.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63561e+03 4.29069e+03 2.85055e+03 2.83785e+02 -9.08007e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44927e+03 1.31023e+04 7.34930e+04 -6.19308e+05 1.87412e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.69927e+02 -5.20767e+05 1.00809e+05 -4.19958e+05 -4.21719e+05 Temperature Pressure (bar) Constr. rmsd 3.01344e+02 -2.18920e+02 0.00000e+00 Step Time 1000 2.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59000e+03 4.53807e+03 2.85306e+03 2.91672e+02 -8.96805e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42812e+03 1.29406e+04 7.27014e+04 -6.17386e+05 1.89399e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.81665e+02 -5.19564e+05 9.92257e+04 -4.20338e+05 -4.21669e+05 Temperature Pressure (bar) Constr. rmsd 2.96610e+02 -3.65008e+02 0.00000e+00 Step Time 1500 3.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65245e+03 4.28321e+03 2.87008e+03 2.60584e+02 -8.56627e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46924e+03 1.30168e+04 7.35344e+04 -6.18500e+05 1.89224e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.01747e+02 -5.19875e+05 1.00315e+05 -4.19561e+05 -4.21647e+05 Temperature Pressure (bar) Constr. rmsd 2.99866e+02 -1.50924e+02 0.00000e+00 Step Time 2000 4.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57947e+03 4.48520e+03 2.81084e+03 2.78278e+02 -8.90908e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42082e+03 1.28116e+04 7.46324e+04 -6.20138e+05 1.93770e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.73083e+02 -5.20600e+05 1.00166e+05 -4.20434e+05 -4.21551e+05 Temperature Pressure (bar) Constr. rmsd 2.99420e+02 -1.39730e+02 0.00000e+00 Step Time 2500 5.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70609e+03 4.23191e+03 2.90119e+03 3.31036e+02 -9.35203e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43327e+03 1.30024e+04 7.43090e+04 -6.19532e+05 2.01426e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.58625e+02 -5.20080e+05 1.00251e+05 -4.19829e+05 -4.21521e+05 Temperature Pressure (bar) Constr. rmsd 2.99674e+02 -5.95559e+00 0.00000e+00 Step Time 3000 6.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.50114e+03 4.14664e+03 2.93561e+03 3.36664e+02 -8.54288e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44696e+03 1.32243e+04 7.40662e+04 -6.19652e+05 1.89216e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.94715e+02 -5.20462e+05 1.00035e+05 -4.20426e+05 -4.21588e+05 Temperature Pressure (bar) Constr. rmsd 2.99030e+02 -1.16785e+02 0.00000e+00 Step Time 3500 7.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63603e+03 4.36920e+03 2.85570e+03 2.96882e+02 -8.37989e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44712e+03 1.29663e+04 7.52991e+04 -6.21837e+05 1.91681e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.61239e+02 -5.21426e+05 1.00741e+05 -4.20686e+05 -4.21468e+05 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 5.92320e+01 0.00000e+00 Step Time 4000 8.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71666e+03 4.43500e+03 2.89519e+03 2.93359e+02 -8.66407e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40931e+03 1.27890e+04 7.48161e+04 -6.21221e+05 1.81642e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.42051e+02 -5.21474e+05 1.00236e+05 -4.21239e+05 -4.21385e+05 Temperature Pressure (bar) Constr. rmsd 2.99629e+02 1.23169e+01 0.00000e+00 Step Time 4500 9.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60140e+03 4.27796e+03 2.83432e+03 2.89963e+02 -8.78859e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45252e+03 1.31889e+04 7.44069e+04 -6.20273e+05 1.91146e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.76364e+02 -5.20712e+05 9.99780e+04 -4.20734e+05 -4.21306e+05 Temperature Pressure (bar) Constr. rmsd 2.98859e+02 5.52309e+00 0.00000e+00 Step Time 5000 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60444e+03 4.30029e+03 2.88041e+03 2.82660e+02 -9.00600e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43531e+03 1.30573e+04 7.54366e+04 -6.20923e+05 1.95196e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.00544e+02 -5.20374e+05 9.98445e+04 -4.20530e+05 -4.21168e+05 Temperature Pressure (bar) Constr. rmsd 2.98460e+02 1.16182e+02 0.00000e+00 Step Time 5500 11.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62721e+03 4.48578e+03 2.90463e+03 2.72798e+02 -8.55004e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45944e+03 1.29305e+04 7.33934e+04 -6.19687e+05 1.83079e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.45968e+02 -5.21192e+05 1.00364e+05 -4.20828e+05 -4.21178e+05 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 -1.97528e+02 0.00000e+00 Step Time 6000 12.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57859e+03 4.22501e+03 2.89212e+03 2.50979e+02 -8.77209e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43607e+03 1.29165e+04 7.46736e+04 -6.20201e+05 1.86310e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.18281e+02 -5.20724e+05 1.00378e+05 -4.20346e+05 -4.21181e+05 Temperature Pressure (bar) Constr. rmsd 3.00055e+02 1.29476e+02 0.00000e+00 Step Time 6500 13.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55173e+03 4.42680e+03 2.83204e+03 2.97987e+02 -9.15282e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45703e+03 1.29411e+04 7.47744e+04 -6.20295e+05 1.87938e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.11316e+02 -5.20539e+05 1.00719e+05 -4.19819e+05 -4.21136e+05 Temperature Pressure (bar) Constr. rmsd 3.01075e+02 1.88389e+02 0.00000e+00 Step Time 7000 14.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59218e+03 4.30775e+03 2.91585e+03 3.39126e+02 -9.28283e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48335e+03 1.31659e+04 7.46966e+04 -6.20954e+05 1.78410e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.41503e+02 -5.21056e+05 1.00323e+05 -4.20733e+05 -4.21043e+05 Temperature Pressure (bar) Constr. rmsd 2.99891e+02 1.22680e+01 0.00000e+00 Step Time 7500 15.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67275e+03 4.45906e+03 2.77219e+03 2.90722e+02 -8.70367e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40124e+03 1.28536e+04 7.45130e+04 -6.20413e+05 1.87258e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.90901e+02 -5.20958e+05 9.95965e+04 -4.21361e+05 -4.20954e+05 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 2.14792e+01 0.00000e+00 Step Time 8000 16.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64529e+03 4.20108e+03 2.88836e+03 2.61805e+02 -8.88772e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42857e+03 1.32208e+04 7.44754e+04 -6.20727e+05 1.85838e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.85580e+02 -5.21151e+05 9.95113e+04 -4.21639e+05 -4.21007e+05 Temperature Pressure (bar) Constr. rmsd 2.97464e+02 -1.19068e+01 0.00000e+00 Step Time 8500 17.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57689e+03 4.32512e+03 2.86584e+03 2.82064e+02 -8.91268e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45085e+03 1.29685e+04 7.42915e+04 -6.20991e+05 1.85269e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.75902e+02 -5.21793e+05 1.00252e+05 -4.21540e+05 -4.21017e+05 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 3.21941e+01 0.00000e+00 Step Time 9000 18.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55091e+03 4.33446e+03 2.93712e+03 2.52309e+02 -8.48175e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50051e+03 1.30381e+04 7.38088e+04 -6.20332e+05 1.91158e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.23658e+02 -5.21423e+05 9.99836e+04 -4.21439e+05 -4.20927e+05 Temperature Pressure (bar) Constr. rmsd 2.98876e+02 3.05330e+01 0.00000e+00 Step Time 9500 19.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.46829e+03 4.30423e+03 2.89706e+03 2.91892e+02 -8.64701e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50802e+03 1.32612e+04 7.44827e+04 -6.20638e+05 1.91042e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.87667e+02 -5.20892e+05 9.97545e+04 -4.21137e+05 -4.20828e+05 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 1.27491e+02 0.00000e+00 step 9900: timed with pme grid 48 48 48, coulomb cutoff 1.200: 101.5 M-cycles Step Time 10000 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74719e+03 4.23864e+03 2.88112e+03 2.70118e+02 -9.03685e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44176e+03 1.30892e+04 7.44301e+04 -6.20684e+05 1.34550e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.74739e+02 -5.21669e+05 1.00329e+05 -4.21340e+05 -4.20881e+05 Temperature Pressure (bar) Constr. rmsd 2.99909e+02 -8.97536e+01 0.00000e+00 step 10100: timed with pme grid 42 42 42, coulomb cutoff 1.323: 139.6 M-cycles step 10300: timed with pme grid 44 44 44, coulomb cutoff 1.263: 115.3 M-cycles step 10500: timed with pme grid 48 48 48, coulomb cutoff 1.200: 102.1 M-cycles optimal pme grid 48 48 48, coulomb cutoff 1.200 Step Time 10500 21.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54547e+03 4.38040e+03 2.82878e+03 2.66121e+02 -8.90321e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51831e+03 1.30624e+04 7.32545e+04 -6.18674e+05 1.89250e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.52892e+02 -5.20263e+05 9.97357e+04 -4.20527e+05 -4.20746e+05 Temperature Pressure (bar) Constr. rmsd 2.98135e+02 1.05398e+02 0.00000e+00 Step Time 11000 22.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59085e+03 4.19451e+03 2.89758e+03 3.00262e+02 -9.32641e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47522e+03 1.30951e+04 7.47830e+04 -6.21354e+05 1.86092e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.60264e+02 -5.21629e+05 1.01212e+05 -4.20416e+05 -4.20832e+05 Temperature Pressure (bar) Constr. rmsd 3.02549e+02 1.51214e+02 0.00000e+00 Step Time 11500 23.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58724e+03 4.44791e+03 2.90351e+03 2.50245e+02 -8.63842e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49254e+03 1.29719e+04 7.53220e+04 -6.21518e+05 1.85855e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.71112e+02 -5.21077e+05 9.96887e+04 -4.21389e+05 -4.20935e+05 Temperature Pressure (bar) Constr. rmsd 2.97994e+02 1.71703e+02 0.00000e+00 Step Time 12000 24.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68078e+03 4.39346e+03 2.90678e+03 2.72615e+02 -8.82929e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45714e+03 1.29303e+04 7.33716e+04 -6.19642e+05 1.87845e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.04320e+02 -5.21129e+05 1.00097e+05 -4.21032e+05 -4.20952e+05 Temperature Pressure (bar) Constr. rmsd 2.99215e+02 -2.38669e+02 0.00000e+00 Step Time 12500 25.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57822e+03 4.39219e+03 2.86484e+03 2.93298e+02 -8.93514e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47483e+03 1.31543e+04 7.48684e+04 -6.20957e+05 1.81854e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.87462e+02 -5.20919e+05 9.98694e+04 -4.21049e+05 -4.20902e+05 Temperature Pressure (bar) Constr. rmsd 2.98534e+02 1.10145e+02 0.00000e+00 Step Time 13000 26.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63639e+03 4.34365e+03 2.95203e+03 2.89533e+02 -9.13864e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46268e+03 1.30085e+04 7.19237e+04 -6.17354e+05 1.86487e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.77991e+02 -5.20308e+05 9.95723e+04 -4.20736e+05 -4.21008e+05 Temperature Pressure (bar) Constr. rmsd 2.97646e+02 -3.94705e+02 0.00000e+00 Step Time 13500 27.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64995e+03 4.24773e+03 2.86216e+03 2.79719e+02 -8.61098e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46286e+03 1.29756e+04 7.40981e+04 -6.20541e+05 1.92144e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.64999e+02 -5.21440e+05 1.00890e+05 -4.20550e+05 -4.20879e+05 Temperature Pressure (bar) Constr. rmsd 3.01584e+02 -4.08267e-01 0.00000e+00 Step Time 14000 28.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61692e+03 4.54989e+03 2.83464e+03 3.08791e+02 -8.41445e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40805e+03 1.28653e+04 7.39478e+04 -6.20469e+05 1.89758e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.40919e+02 -5.21441e+05 1.00077e+05 -4.21364e+05 -4.20755e+05 Temperature Pressure (bar) Constr. rmsd 2.99153e+02 5.00884e+01 0.00000e+00 Step Time 14500 29.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.49032e+03 4.54558e+03 2.88676e+03 2.97288e+02 -8.48944e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48239e+03 1.29185e+04 7.40384e+04 -6.21486e+05 1.81167e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.85601e+02 -5.22378e+05 9.98557e+04 -4.22522e+05 -4.20727e+05 Temperature Pressure (bar) Constr. rmsd 2.98493e+02 6.72949e+01 0.00000e+00 Step Time 15000 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65382e+03 4.52955e+03 2.87825e+03 3.00795e+02 -8.55932e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44905e+03 1.26877e+04 7.41683e+04 -6.21156e+05 1.89159e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.34151e+02 -5.21919e+05 1.00584e+05 -4.21335e+05 -4.20768e+05 Temperature Pressure (bar) Constr. rmsd 3.00671e+02 -3.42031e+01 0.00000e+00 Step Time 15500 31.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59799e+03 4.36135e+03 2.96758e+03 3.04164e+02 -8.87336e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43861e+03 1.29295e+04 7.47761e+04 -6.21866e+05 1.84950e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.03434e+02 -5.22025e+05 1.00135e+05 -4.21891e+05 -4.20723e+05 Temperature Pressure (bar) Constr. rmsd 2.99327e+02 1.44258e+02 0.00000e+00 Step Time 16000 32.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57683e+03 4.51203e+03 2.82875e+03 2.94902e+02 -8.70689e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46031e+03 1.29458e+04 7.41325e+04 -6.20440e+05 1.90890e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.52952e+02 -5.21198e+05 9.95312e+04 -4.21666e+05 -4.20705e+05 Temperature Pressure (bar) Constr. rmsd 2.97523e+02 4.45509e+01 0.00000e+00 Step Time 16500 33.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62223e+03 4.34452e+03 2.91452e+03 2.74888e+02 -9.01566e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41872e+03 1.30502e+04 7.45498e+04 -6.22327e+05 1.94632e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.59947e+02 -5.22648e+05 1.00417e+05 -4.22230e+05 -4.20729e+05 Temperature Pressure (bar) Constr. rmsd 3.00172e+02 2.25903e+01 0.00000e+00 Step Time 17000 34.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64890e+03 4.51013e+03 2.87877e+03 2.69778e+02 -8.88625e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51177e+03 1.30023e+04 7.49400e+04 -6.22355e+05 1.80914e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.17673e+02 -5.22156e+05 9.98992e+04 -4.22256e+05 -4.20564e+05 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 1.76748e+02 0.00000e+00 Step Time 17500 35.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64222e+03 4.44577e+03 2.81673e+03 3.47268e+02 -9.04930e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45932e+03 1.29752e+04 7.47747e+04 -6.22456e+05 1.91487e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.73172e+02 -5.22512e+05 1.00165e+05 -4.22347e+05 -4.20504e+05 Temperature Pressure (bar) Constr. rmsd 2.99417e+02 4.28798e+01 0.00000e+00 Step Time 18000 36.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55452e+03 4.57420e+03 2.92463e+03 2.79697e+02 -8.89811e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45505e+03 1.31018e+04 7.43119e+04 -6.21850e+05 1.83910e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.83874e+02 -5.22215e+05 9.99209e+04 -4.22294e+05 -4.20387e+05 Temperature Pressure (bar) Constr. rmsd 2.98688e+02 3.43081e+01 0.00000e+00 Step Time 18500 37.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62052e+03 4.50460e+03 2.81144e+03 2.71346e+02 -8.64289e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49478e+03 1.30476e+04 7.47773e+04 -6.22853e+05 1.88249e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.79258e+02 -5.22828e+05 1.00292e+05 -4.22536e+05 -4.20337e+05 Temperature Pressure (bar) Constr. rmsd 2.99798e+02 2.78175e+02 0.00000e+00 Step Time 19000 38.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53581e+03 4.61821e+03 2.89816e+03 2.66891e+02 -8.56388e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42094e+03 1.29306e+04 7.40771e+04 -6.21367e+05 1.89858e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.78301e+02 -5.22099e+05 9.92361e+04 -4.22862e+05 -4.20469e+05 Temperature Pressure (bar) Constr. rmsd 2.96641e+02 3.46382e+01 0.00000e+00 Step Time 19500 39.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56972e+03 4.59615e+03 2.91368e+03 2.75474e+02 -8.46163e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41806e+03 1.30437e+04 7.40400e+04 -6.20628e+05 1.83458e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.88280e+02 -5.21295e+05 9.92846e+04 -4.22010e+05 -4.20554e+05 Temperature Pressure (bar) Constr. rmsd 2.96786e+02 1.09565e+02 0.00000e+00 Step Time 20000 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58627e+03 4.26945e+03 2.81952e+03 2.47910e+02 -8.58692e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50043e+03 1.31236e+04 7.41066e+04 -6.21285e+05 1.84349e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.57834e+02 -5.22188e+05 9.98728e+04 -4.22316e+05 -4.20612e+05 Temperature Pressure (bar) Constr. rmsd 2.98544e+02 4.56351e+01 0.00000e+00 Step Time 20500 41.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58485e+03 4.33891e+03 2.84237e+03 2.78029e+02 -8.97641e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48148e+03 1.31369e+04 7.40459e+04 -6.21850e+05 1.86973e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.88283e+02 -5.22681e+05 9.98652e+04 -4.22816e+05 -4.20631e+05 Temperature Pressure (bar) Constr. rmsd 2.98522e+02 -1.38281e+01 0.00000e+00 Step Time 21000 42.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66122e+03 4.35179e+03 2.88460e+03 3.04274e+02 -8.48283e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51495e+03 1.30093e+04 7.43634e+04 -6.22350e+05 1.89256e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.85268e+02 -5.22731e+05 9.97199e+04 -4.23011e+05 -4.20760e+05 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 1.45007e+02 0.00000e+00 Step Time 21500 43.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57210e+03 4.46160e+03 2.87889e+03 3.24035e+02 -8.94853e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50333e+03 1.29560e+04 7.39996e+04 -6.22588e+05 1.85530e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.90210e+02 -5.23441e+05 9.98991e+04 -4.23542e+05 -4.20945e+05 Temperature Pressure (bar) Constr. rmsd 2.98623e+02 -1.35284e+02 0.00000e+00 Step Time 22000 44.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.46827e+03 4.74532e+03 2.88030e+03 3.13696e+02 -9.06938e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44056e+03 1.28835e+04 7.43039e+04 -6.22713e+05 1.89163e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.66696e+02 -5.23226e+05 9.91908e+04 -4.24035e+05 -4.20906e+05 Temperature Pressure (bar) Constr. rmsd 2.96506e+02 -4.96462e+00 0.00000e+00 Step Time 22500 45.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65735e+03 4.40624e+03 3.00338e+03 2.72384e+02 -8.84047e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49409e+03 1.29198e+04 7.44160e+04 -6.22393e+05 1.88394e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.94267e+02 -5.22729e+05 9.89718e+04 -4.23758e+05 -4.20840e+05 Temperature Pressure (bar) Constr. rmsd 2.95851e+02 -6.42898e+01 0.00000e+00 Step Time 23000 46.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63826e+03 4.38508e+03 2.92226e+03 3.05307e+02 -8.71381e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41173e+03 1.29010e+04 7.57510e+04 -6.24049e+05 1.86075e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.38085e+02 -5.23307e+05 1.00499e+05 -4.22808e+05 -4.20909e+05 Temperature Pressure (bar) Constr. rmsd 3.00416e+02 1.03824e+02 0.00000e+00 Step Time 23500 47.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67873e+03 4.25332e+03 2.94235e+03 3.34292e+02 -8.68423e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47468e+03 1.31154e+04 7.54197e+04 -6.23079e+05 1.89298e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.95405e+02 -5.22341e+05 9.93024e+04 -4.23038e+05 -4.20966e+05 Temperature Pressure (bar) Constr. rmsd 2.96840e+02 1.21249e+02 0.00000e+00 Step Time 24000 48.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.50607e+03 4.47668e+03 2.90898e+03 3.05883e+02 -8.75853e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45330e+03 1.29817e+04 7.55435e+04 -6.23129e+05 1.81842e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.84097e+02 -5.22526e+05 9.92859e+04 -4.23240e+05 -4.20944e+05 Temperature Pressure (bar) Constr. rmsd 2.96790e+02 1.22921e+02 0.00000e+00 Step Time 24500 49.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59856e+03 4.42097e+03 2.92379e+03 2.98160e+02 -9.14647e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49677e+03 1.30044e+04 7.53082e+04 -6.23119e+05 1.88214e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.47449e+02 -5.22653e+05 9.96954e+04 -4.22957e+05 -4.20936e+05 Temperature Pressure (bar) Constr. rmsd 2.98014e+02 1.19453e+02 0.00000e+00 Step Time 25000 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58393e+03 4.39278e+03 2.88702e+03 2.83073e+02 -8.59338e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42177e+03 1.29493e+04 7.52204e+04 -6.23137e+05 1.85469e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.50397e+02 -5.22953e+05 9.90165e+04 -4.23936e+05 -4.20958e+05 Temperature Pressure (bar) Constr. rmsd 2.95985e+02 5.74709e+01 0.00000e+00 Step Time 25500 51.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58327e+03 4.30997e+03 2.89915e+03 3.30233e+02 -8.49905e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44230e+03 1.29233e+04 7.35994e+04 -6.21105e+05 1.81921e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.23828e+02 -5.22624e+05 9.99166e+04 -4.22707e+05 -4.20818e+05 Temperature Pressure (bar) Constr. rmsd 2.98675e+02 -1.50416e+02 0.00000e+00 Step Time 26000 52.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62419e+03 4.39222e+03 2.83040e+03 3.03019e+02 -8.87883e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40839e+03 1.30516e+04 7.42487e+04 -6.21197e+05 1.89824e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.45232e+02 -5.21883e+05 9.88273e+04 -4.23056e+05 -4.20726e+05 Temperature Pressure (bar) Constr. rmsd 2.95419e+02 -3.58160e+00 0.00000e+00 Step Time 26500 53.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65695e+03 4.42575e+03 2.82637e+03 2.66347e+02 -8.84047e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43467e+03 1.29515e+04 7.34604e+04 -6.20842e+05 1.84001e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.87587e+02 -5.22377e+05 9.88623e+04 -4.23515e+05 -4.20738e+05 Temperature Pressure (bar) Constr. rmsd 2.95524e+02 -2.54762e+02 0.00000e+00 Step Time 27000 54.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.49785e+03 4.45302e+03 2.89650e+03 2.81825e+02 -9.01649e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49935e+03 1.30965e+04 7.45933e+04 -6.22799e+05 1.80396e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.56215e+02 -5.23122e+05 9.90552e+04 -4.24067e+05 -4.20778e+05 Temperature Pressure (bar) Constr. rmsd 2.96101e+02 7.68700e+01 0.00000e+00 Step Time 27500 55.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.51033e+03 4.53432e+03 2.90950e+03 2.90048e+02 -8.83829e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41855e+03 1.30523e+04 7.45775e+04 -6.23064e+05 1.81532e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.76853e+02 -5.23363e+05 9.91716e+04 -4.24192e+05 -4.20613e+05 Temperature Pressure (bar) Constr. rmsd 2.96449e+02 1.55900e+01 0.00000e+00 Step Time 28000 56.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55866e+03 4.32742e+03 2.83274e+03 3.20244e+02 -8.90717e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46113e+03 1.31557e+04 7.49051e+04 -6.23290e+05 1.89910e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.44899e+02 -5.23276e+05 9.93611e+04 -4.23914e+05 -4.20634e+05 Temperature Pressure (bar) Constr. rmsd 2.97015e+02 3.81366e+01 0.00000e+00 Step Time 28500 57.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64186e+03 4.44096e+03 2.97281e+03 2.42778e+02 -9.35823e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51683e+03 1.28628e+04 7.49499e+04 -6.22213e+05 1.85555e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.81307e+02 -5.22184e+05 9.95216e+04 -4.22662e+05 -4.20628e+05 Temperature Pressure (bar) Constr. rmsd 2.97495e+02 1.43336e+02 0.00000e+00 Step Time 29000 58.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57614e+03 4.47491e+03 2.79126e+03 3.19722e+02 -8.73609e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39329e+03 1.29720e+04 7.42112e+04 -6.21508e+05 1.91555e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.11967e+02 -5.22216e+05 9.98946e+04 -4.22321e+05 -4.20828e+05 Temperature Pressure (bar) Constr. rmsd 2.98610e+02 -3.42352e+01 0.00000e+00 Step Time 29500 59.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65712e+03 4.46286e+03 2.90350e+03 2.86304e+02 -8.65154e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49959e+03 1.28969e+04 7.35810e+04 -6.21266e+05 1.90189e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.77979e+02 -5.22464e+05 9.94152e+04 -4.23049e+05 -4.20761e+05 Temperature Pressure (bar) Constr. rmsd 2.97176e+02 -2.17144e+01 0.00000e+00 Step Time 30000 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58881e+03 4.48697e+03 2.82708e+03 2.78424e+02 -8.71582e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47827e+03 1.32518e+04 7.49988e+04 -6.22270e+05 1.90383e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.65993e+02 -5.21862e+05 9.92885e+04 -4.22573e+05 -4.20769e+05 Temperature Pressure (bar) Constr. rmsd 2.96798e+02 5.51981e+01 0.00000e+00 Step Time 30500 61.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63805e+03 4.47340e+03 2.85927e+03 2.86884e+02 -8.77791e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43327e+03 1.28117e+04 7.54366e+04 -6.22465e+05 1.84633e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.74696e+02 -5.22083e+05 9.94434e+04 -4.22640e+05 -4.20775e+05 Temperature Pressure (bar) Constr. rmsd 2.97261e+02 1.25834e+02 0.00000e+00 Step Time 31000 62.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55020e+03 4.42735e+03 2.89739e+03 2.87200e+02 -8.66389e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47071e+03 1.30004e+04 7.37775e+04 -6.21864e+05 1.83970e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.13442e+02 -5.22967e+05 1.00270e+05 -4.22697e+05 -4.20717e+05 Temperature Pressure (bar) Constr. rmsd 2.99732e+02 -1.24258e+02 0.00000e+00 Step Time 31500 63.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55649e+03 4.31637e+03 2.95854e+03 2.78555e+02 -8.78700e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45703e+03 1.30622e+04 7.31697e+04 -6.20919e+05 1.88643e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.00696e+02 -5.22612e+05 9.95619e+04 -4.23050e+05 -4.20737e+05 Temperature Pressure (bar) Constr. rmsd 2.97615e+02 -1.81179e+02 0.00000e+00 Step Time 32000 64.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68714e+03 4.37470e+03 2.79917e+03 2.82137e+02 -8.57438e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42092e+03 1.30696e+04 7.47667e+04 -6.21656e+05 1.84936e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.62309e+02 -5.21801e+05 9.92041e+04 -4.22597e+05 -4.20639e+05 Temperature Pressure (bar) Constr. rmsd 2.96546e+02 -5.19314e+01 0.00000e+00 Step Time 32500 65.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62019e+03 4.54297e+03 2.84875e+03 2.90695e+02 -8.88684e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47396e+03 1.29719e+04 7.46384e+04 -6.21988e+05 1.85852e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.94585e+02 -5.22137e+05 9.98681e+04 -4.22269e+05 -4.20609e+05 Temperature Pressure (bar) Constr. rmsd 2.98530e+02 4.36774e+01 0.00000e+00 Step Time 33000 66.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61648e+03 4.47142e+03 2.87125e+03 2.88387e+02 -8.77306e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45535e+03 1.29530e+04 7.49224e+04 -6.21990e+05 1.81080e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.01639e+02 -5.21977e+05 9.93188e+04 -4.22658e+05 -4.20674e+05 Temperature Pressure (bar) Constr. rmsd 2.96889e+02 1.72439e+02 0.00000e+00 Step Time 33500 67.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65130e+03 4.41605e+03 2.89115e+03 2.89869e+02 -8.87730e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45689e+03 1.30713e+04 7.44095e+04 -6.20996e+05 1.83195e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.50193e+02 -5.21416e+05 9.94406e+04 -4.21975e+05 -4.20708e+05 Temperature Pressure (bar) Constr. rmsd 2.97252e+02 1.03243e+02 0.00000e+00 Step Time 34000 68.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62051e+03 4.58219e+03 2.91656e+03 2.71535e+02 -9.13374e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42754e+03 1.27783e+04 7.30804e+04 -6.19687e+05 1.90889e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.98338e+02 -5.21516e+05 1.00124e+05 -4.21392e+05 -4.20770e+05 Temperature Pressure (bar) Constr. rmsd 2.99295e+02 -2.34630e+02 0.00000e+00 Step Time 34500 69.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55455e+03 4.55226e+03 2.90135e+03 2.93199e+02 -8.82592e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47771e+03 1.31341e+04 7.41181e+04 -6.21943e+05 1.79874e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.80375e+02 -5.22515e+05 1.00613e+05 -4.21902e+05 -4.20632e+05 Temperature Pressure (bar) Constr. rmsd 3.00757e+02 4.85095e+01 0.00000e+00 Step Time 35000 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56601e+03 4.52881e+03 2.88780e+03 3.13895e+02 -8.43693e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49244e+03 1.30349e+04 7.37712e+04 -6.20645e+05 1.83366e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.08375e+02 -5.21551e+05 1.00252e+05 -4.21299e+05 -4.20647e+05 Temperature Pressure (bar) Constr. rmsd 2.99677e+02 -2.57145e+01 0.00000e+00 Step Time 35500 71.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58142e+03 4.55768e+03 2.86074e+03 2.63026e+02 -8.34630e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43930e+03 1.30983e+04 7.51498e+04 -6.22583e+05 1.87177e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.76243e+02 -5.22019e+05 9.96356e+04 -4.22383e+05 -4.20732e+05 Temperature Pressure (bar) Constr. rmsd 2.97836e+02 5.87846e+01 0.00000e+00 Step Time 36000 72.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66606e+03 4.41430e+03 2.86821e+03 2.84929e+02 -8.54906e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42190e+03 1.28817e+04 7.39791e+04 -6.21577e+05 1.86976e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.60979e+02 -5.22585e+05 1.00431e+05 -4.22154e+05 -4.20739e+05 Temperature Pressure (bar) Constr. rmsd 3.00212e+02 -1.54390e+02 0.00000e+00 Step Time 36500 73.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66882e+03 4.39321e+03 2.91737e+03 3.08182e+02 -8.69813e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40557e+03 1.29597e+04 7.52581e+04 -6.22022e+05 1.81352e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.62235e+02 -5.21705e+05 9.91349e+04 -4.22570e+05 -4.20617e+05 Temperature Pressure (bar) Constr. rmsd 2.96339e+02 9.20264e+01 0.00000e+00 Step Time 37000 74.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52079e+03 4.43644e+03 2.92417e+03 3.11661e+02 -9.10189e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44539e+03 1.29954e+04 7.45098e+04 -6.22553e+05 1.74263e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.74097e+02 -5.23103e+05 9.98094e+04 -4.23293e+05 -4.20525e+05 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 -2.30448e+01 0.00000e+00 Step Time 37500 75.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65747e+03 4.35181e+03 2.84635e+03 2.92814e+02 -8.69451e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50834e+03 1.31347e+04 7.40671e+04 -6.21755e+05 1.86380e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.19110e+02 -5.22383e+05 9.89928e+04 -4.23390e+05 -4.20515e+05 Temperature Pressure (bar) Constr. rmsd 2.95914e+02 -2.80294e+01 0.00000e+00 Step Time 38000 76.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60701e+03 4.26600e+03 2.91583e+03 2.84708e+02 -8.58134e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42646e+03 1.29011e+04 7.49796e+04 -6.22815e+05 1.79891e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.51826e+02 -5.23042e+05 9.92764e+04 -4.23766e+05 -4.20494e+05 Temperature Pressure (bar) Constr. rmsd 2.96762e+02 1.03858e+02 0.00000e+00 Step Time 38500 77.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64275e+03 4.28499e+03 2.87746e+03 3.25429e+02 -8.94207e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49274e+03 1.28540e+04 7.38619e+04 -6.22353e+05 1.79635e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.66071e+02 -5.23645e+05 9.92675e+04 -4.24378e+05 -4.20480e+05 Temperature Pressure (bar) Constr. rmsd 2.96735e+02 -8.35537e+01 0.00000e+00 Step Time 39000 78.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65639e+03 4.30701e+03 2.84641e+03 2.65578e+02 -9.10671e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42786e+03 1.31713e+04 7.40405e+04 -6.23123e+05 1.84430e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.99494e+02 -5.23975e+05 9.96944e+04 -4.24281e+05 -4.20364e+05 Temperature Pressure (bar) Constr. rmsd 2.98011e+02 -7.98549e+01 0.00000e+00 Step Time 39500 79.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64037e+03 4.42138e+03 2.88357e+03 3.12953e+02 -8.92900e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44119e+03 1.30724e+04 7.45620e+04 -6.22861e+05 1.72292e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.75664e+02 -5.23222e+05 9.89819e+04 -4.24240e+05 -4.20395e+05 Temperature Pressure (bar) Constr. rmsd 2.95881e+02 -4.46220e+01 0.00000e+00 Step Time 40000 80.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65455e+03 4.53826e+03 2.90532e+03 2.30824e+02 -8.70447e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41699e+03 1.30992e+04 7.56329e+04 -6.23774e+05 1.88902e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.88908e+02 -5.22788e+05 9.86853e+04 -4.24103e+05 -4.20366e+05 Temperature Pressure (bar) Constr. rmsd 2.94995e+02 1.64386e+02 0.00000e+00 Step Time 40500 81.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66218e+03 4.59344e+03 2.90414e+03 2.87889e+02 -8.79556e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41401e+03 1.30274e+04 7.42341e+04 -6.22844e+05 1.87492e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.80430e+02 -5.23245e+05 9.99741e+04 -4.23271e+05 -4.20425e+05 Temperature Pressure (bar) Constr. rmsd 2.98847e+02 -9.44743e+01 0.00000e+00 Step Time 41000 82.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61299e+03 4.20492e+03 2.95632e+03 2.94151e+02 -9.14343e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51513e+03 1.31872e+04 7.71067e+04 -6.26291e+05 1.84502e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82834e+02 -5.24000e+05 1.00485e+05 -4.23515e+05 -4.20476e+05 Temperature Pressure (bar) Constr. rmsd 3.00375e+02 3.62231e+02 0.00000e+00 Step Time 41500 83.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57127e+03 4.37179e+03 2.86355e+03 2.94375e+02 -8.77495e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46848e+03 1.32621e+04 7.66051e+04 -6.24939e+05 1.80224e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.64435e+02 -5.23113e+05 9.98567e+04 -4.23256e+05 -4.20663e+05 Temperature Pressure (bar) Constr. rmsd 2.98496e+02 2.42628e+02 0.00000e+00 Step Time 42000 84.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60634e+03 4.38472e+03 2.94053e+03 2.86787e+02 -8.85927e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49532e+03 1.28434e+04 7.45375e+04 -6.23336e+05 1.83939e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.64536e+02 -5.23823e+05 9.96574e+04 -4.24166e+05 -4.20769e+05 Temperature Pressure (bar) Constr. rmsd 2.97901e+02 -1.96352e+02 0.00000e+00 Step Time 42500 85.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63587e+03 4.25536e+03 2.85441e+03 2.84664e+02 -9.08662e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47925e+03 1.30872e+04 7.44608e+04 -6.23436e+05 1.84150e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.61452e+02 -5.23985e+05 9.93801e+04 -4.24604e+05 -4.20872e+05 Temperature Pressure (bar) Constr. rmsd 2.97072e+02 -2.04173e+01 0.00000e+00 Step Time 43000 86.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53950e+03 4.40664e+03 2.80143e+03 2.83367e+02 -9.05614e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44156e+03 1.30121e+04 7.46715e+04 -6.22590e+05 1.88790e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.50997e+02 -5.23000e+05 9.90093e+04 -4.23991e+05 -4.20770e+05 Temperature Pressure (bar) Constr. rmsd 2.95963e+02 8.61087e+01 0.00000e+00 Step Time 43500 87.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64421e+03 4.35019e+03 2.90820e+03 2.88232e+02 -8.96361e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47158e+03 1.30265e+04 7.48584e+04 -6.22843e+05 1.78431e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.88585e+02 -5.22919e+05 9.89095e+04 -4.24009e+05 -4.20636e+05 Temperature Pressure (bar) Constr. rmsd 2.95665e+02 1.96329e+01 0.00000e+00 Step Time 44000 88.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61716e+03 4.36598e+03 2.88564e+03 2.49661e+02 -8.79884e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43155e+03 1.31163e+04 7.47878e+04 -6.22600e+05 1.82272e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.30435e+02 -5.22772e+05 9.86637e+04 -4.24109e+05 -4.20494e+05 Temperature Pressure (bar) Constr. rmsd 2.94930e+02 5.52450e+00 0.00000e+00 Step Time 44500 89.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55290e+03 4.36718e+03 2.90763e+03 2.89491e+02 -8.56404e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49993e+03 1.30891e+04 7.53055e+04 -6.23010e+05 1.86135e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.48256e+02 -5.22545e+05 9.93922e+04 -4.23153e+05 -4.20649e+05 Temperature Pressure (bar) Constr. rmsd 2.97108e+02 2.18508e+02 0.00000e+00 Step Time 45000 90.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56248e+03 4.53658e+03 2.78933e+03 2.59850e+02 -9.02706e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43188e+03 1.32503e+04 7.44120e+04 -6.22139e+05 1.87244e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82564e+02 -5.22444e+05 9.94378e+04 -4.23006e+05 -4.20659e+05 Temperature Pressure (bar) Constr. rmsd 2.97244e+02 4.68286e+01 0.00000e+00 Step Time 45500 91.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69578e+03 4.38306e+03 2.91182e+03 2.65650e+02 -8.81144e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47879e+03 1.30642e+04 7.31308e+04 -6.20043e+05 1.85664e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.93285e+02 -5.21644e+05 9.89991e+04 -4.22645e+05 -4.20668e+05 Temperature Pressure (bar) Constr. rmsd 2.95933e+02 -2.02187e+02 0.00000e+00 Step Time 46000 92.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57777e+03 4.47455e+03 2.90368e+03 2.58554e+02 -8.43332e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42426e+03 1.30047e+04 7.33519e+04 -6.20117e+05 1.92900e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.94387e+02 -5.21542e+05 9.93396e+04 -4.22202e+05 -4.20621e+05 Temperature Pressure (bar) Constr. rmsd 2.96951e+02 -1.13995e+02 0.00000e+00 Step Time 46500 93.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56587e+03 4.37174e+03 2.77935e+03 2.71851e+02 -8.81194e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45788e+03 1.31335e+04 7.38959e+04 -6.20426e+05 1.87702e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.90062e+02 -5.21465e+05 9.91023e+04 -4.22362e+05 -4.20749e+05 Temperature Pressure (bar) Constr. rmsd 2.96241e+02 -2.97933e+01 0.00000e+00 Step Time 47000 94.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.81380e+03 4.35393e+03 2.90784e+03 3.10696e+02 -8.78069e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41016e+03 1.28051e+04 7.45041e+04 -6.20525e+05 1.85931e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.77774e+02 -5.20961e+05 9.92893e+04 -4.21671e+05 -4.20778e+05 Temperature Pressure (bar) Constr. rmsd 2.96800e+02 3.05069e+00 0.00000e+00 Step Time 47500 95.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61356e+03 4.36485e+03 2.89636e+03 2.79046e+02 -8.46043e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46358e+03 1.29332e+04 7.37955e+04 -6.20732e+05 1.91118e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.92844e+02 -5.21828e+05 9.93158e+04 -4.22512e+05 -4.20767e+05 Temperature Pressure (bar) Constr. rmsd 2.96880e+02 1.96540e+00 0.00000e+00 Step Time 48000 96.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74861e+03 4.35105e+03 2.91679e+03 3.11543e+02 -8.88205e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39504e+03 1.30577e+04 7.47275e+04 -6.22334e+05 1.86656e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.98429e+02 -5.22349e+05 9.94532e+04 -4.22895e+05 -4.20698e+05 Temperature Pressure (bar) Constr. rmsd 2.97290e+02 -9.27095e+01 0.00000e+00 Step Time 48500 97.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54029e+03 4.40106e+03 2.83623e+03 2.36701e+02 -8.64464e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42279e+03 1.31219e+04 7.50684e+04 -6.20832e+05 1.89038e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.96489e+02 -5.20682e+05 9.96017e+04 -4.21080e+05 -4.20789e+05 Temperature Pressure (bar) Constr. rmsd 2.97734e+02 1.67200e+02 0.00000e+00 Step Time 49000 98.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61509e+03 4.24605e+03 2.90848e+03 3.11432e+02 -9.20510e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48561e+03 1.31068e+04 7.57627e+04 -6.22298e+05 1.85375e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.18128e+02 -5.21410e+05 9.97852e+04 -4.21625e+05 -4.20732e+05 Temperature Pressure (bar) Constr. rmsd 2.98283e+02 2.86886e+02 0.00000e+00 Step Time 49500 99.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59792e+03 4.35946e+03 2.83267e+03 2.67645e+02 -8.83725e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48984e+03 1.29072e+04 7.44233e+04 -6.20640e+05 1.84838e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.88936e+02 -5.21308e+05 9.99226e+04 -4.21386e+05 -4.20701e+05 Temperature Pressure (bar) Constr. rmsd 2.98693e+02 9.24889e+01 0.00000e+00 Step Time 50000 100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54635e+03 4.30097e+03 2.93820e+03 2.70767e+02 -8.88972e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43947e+03 1.31032e+04 7.42452e+04 -6.20895e+05 1.89370e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.90745e+02 -5.21556e+05 9.99281e+04 -4.21628e+05 -4.20780e+05 Temperature Pressure (bar) Constr. rmsd 2.98710e+02 -5.93423e+01 0.00000e+00 Step Time 50500 101.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61977e+03 4.38171e+03 2.82647e+03 3.21634e+02 -8.61275e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46799e+03 1.30165e+04 7.37848e+04 -6.19688e+05 1.87870e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.62274e+02 -5.20790e+05 1.00065e+05 -4.20724e+05 -4.20742e+05 Temperature Pressure (bar) Constr. rmsd 2.99120e+02 -9.48082e+01 0.00000e+00 Step Time 51000 102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58310e+03 4.43630e+03 2.83955e+03 2.91472e+02 -8.71328e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48387e+03 1.28598e+04 7.53936e+04 -6.21896e+05 1.94871e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.41042e+02 -5.21390e+05 1.00379e+05 -4.21012e+05 -4.20726e+05 Temperature Pressure (bar) Constr. rmsd 3.00056e+02 2.16246e+02 0.00000e+00 Step Time 51500 103.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.48869e+03 4.36525e+03 2.87159e+03 2.93150e+02 -8.82887e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44245e+03 1.32163e+04 7.38794e+04 -6.21179e+05 1.94606e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.19447e+02 -5.22040e+05 1.00092e+05 -4.21948e+05 -4.20712e+05 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 -9.68023e+01 0.00000e+00 Step Time 52000 104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.51787e+03 4.41432e+03 2.80011e+03 2.68557e+02 -8.52441e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44624e+03 1.31045e+04 7.34422e+04 -6.19879e+05 1.83339e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.48722e+02 -5.21456e+05 9.97690e+04 -4.21687e+05 -4.20880e+05 Temperature Pressure (bar) Constr. rmsd 2.98234e+02 -1.78134e+02 0.00000e+00 Step Time 52500 105.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67379e+03 4.36476e+03 2.91593e+03 2.68620e+02 -9.03190e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45310e+03 1.30951e+04 7.43410e+04 -6.21863e+05 1.87314e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.52043e+02 -5.22229e+05 9.95685e+04 -4.22660e+05 -4.20792e+05 Temperature Pressure (bar) Constr. rmsd 2.97635e+02 -8.11244e+01 0.00000e+00 Step Time 53000 106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.44135e+03 4.44819e+03 2.91947e+03 2.88505e+02 -9.03238e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40607e+03 1.30589e+04 7.49646e+04 -6.21490e+05 1.81155e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.32799e+02 -5.21522e+05 9.95257e+04 -4.21996e+05 -4.20732e+05 Temperature Pressure (bar) Constr. rmsd 2.97507e+02 2.34346e+01 0.00000e+00 Step Time 53500 107.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.51662e+03 4.39055e+03 2.97508e+03 2.43020e+02 -8.76383e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46822e+03 1.29620e+04 7.37897e+04 -6.21064e+05 1.85267e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.10638e+02 -5.22232e+05 9.91370e+04 -4.23094e+05 -4.20732e+05 Temperature Pressure (bar) Constr. rmsd 2.96345e+02 -1.07251e+02 0.00000e+00 Step Time 54000 108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63602e+03 4.22294e+03 2.82726e+03 2.76185e+02 -8.58453e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42841e+03 1.30182e+04 7.35317e+04 -6.20604e+05 1.90422e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.37932e+02 -5.22180e+05 9.99043e+04 -4.22276e+05 -4.20659e+05 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 -1.37361e+02 0.00000e+00 Step Time 54500 109.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55119e+03 4.41022e+03 2.88101e+03 2.59352e+02 -8.91149e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49975e+03 1.32237e+04 7.37260e+04 -6.20425e+05 1.86668e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.00806e+02 -5.21398e+05 9.94663e+04 -4.21932e+05 -4.20635e+05 Temperature Pressure (bar) Constr. rmsd 2.97329e+02 1.87625e+02 0.00000e+00 Step Time 55000 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69278e+03 4.30446e+03 2.84994e+03 2.46533e+02 -8.87837e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47190e+03 1.30267e+04 7.65778e+04 -6.23991e+05 1.90894e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.29193e+02 -5.22371e+05 9.97884e+04 -4.22583e+05 -4.20776e+05 Temperature Pressure (bar) Constr. rmsd 2.98292e+02 3.52179e+02 0.00000e+00 Step Time 55500 111.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66195e+03 4.52398e+03 2.82134e+03 3.30591e+02 -9.02705e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41817e+03 1.28926e+04 7.52270e+04 -6.22452e+05 1.88227e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.09017e+02 -5.22087e+05 9.94633e+04 -4.22624e+05 -4.20733e+05 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 6.84232e+01 0.00000e+00 Step Time 56000 112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59249e+03 4.46557e+03 2.87482e+03 2.52869e+02 -8.77178e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44182e+03 1.30771e+04 7.42325e+04 -6.21367e+05 1.82828e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.70018e+02 -5.22008e+05 9.89843e+04 -4.23024e+05 -4.20885e+05 Temperature Pressure (bar) Constr. rmsd 2.95888e+02 -1.14292e+02 0.00000e+00 Step Time 56500 113.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63373e+03 4.50985e+03 2.83617e+03 2.99766e+02 -8.71574e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46927e+03 1.29271e+04 7.52406e+04 -6.22881e+05 1.89848e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.21984e+02 -5.22415e+05 9.92549e+04 -4.23160e+05 -4.20757e+05 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 5.89940e+01 0.00000e+00 Step Time 57000 114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.47393e+03 4.58173e+03 2.88761e+03 2.88653e+02 -8.82497e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41918e+03 1.30490e+04 7.42999e+04 -6.22732e+05 1.87832e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.94053e+02 -5.23242e+05 9.92436e+04 -4.23999e+05 -4.20960e+05 Temperature Pressure (bar) Constr. rmsd 2.96664e+02 -1.39319e+02 0.00000e+00 Step Time 57500 115.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69890e+03 4.21071e+03 2.87391e+03 2.81844e+02 -9.22591e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44476e+03 1.29435e+04 7.54999e+04 -6.24275e+05 1.86527e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.68846e+02 -5.23910e+05 9.98912e+04 -4.24019e+05 -4.20823e+05 Temperature Pressure (bar) Constr. rmsd 2.98600e+02 -4.96887e+01 0.00000e+00 Step Time 58000 116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53305e+03 4.44239e+03 3.02326e+03 3.15467e+02 -8.58887e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.52737e+03 1.30816e+04 7.51590e+04 -6.22913e+05 1.80943e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.41053e+02 -5.22340e+05 9.91593e+04 -4.23180e+05 -4.20932e+05 Temperature Pressure (bar) Constr. rmsd 2.96412e+02 2.29499e+01 0.00000e+00 Step Time 58500 117.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59783e+03 4.49076e+03 2.94341e+03 3.34250e+02 -9.17000e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45388e+03 1.30083e+04 7.51911e+04 -6.23047e+05 1.83681e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82159e+02 -5.22626e+05 1.00510e+05 -4.22116e+05 -4.20971e+05 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 7.18646e+01 0.00000e+00 Step Time 59000 118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53660e+03 4.51186e+03 2.94308e+03 2.82302e+02 -9.41029e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47705e+03 1.31447e+04 7.44741e+04 -6.21595e+05 1.91836e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.56733e+02 -5.21792e+05 9.96840e+04 -4.22108e+05 -4.21088e+05 Temperature Pressure (bar) Constr. rmsd 2.97980e+02 -1.11900e+02 0.00000e+00 Step Time 59500 119.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56008e+03 4.63597e+03 2.92492e+03 3.16966e+02 -8.66891e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41332e+03 1.30164e+04 7.55641e+04 -6.23415e+05 1.88993e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.74228e+02 -5.22486e+05 1.00088e+05 -4.22398e+05 -4.21102e+05 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 5.44075e+01 0.00000e+00 Step Time 60000 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72337e+03 4.68758e+03 2.89855e+03 2.99074e+02 -8.78975e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46504e+03 1.27201e+04 7.54823e+04 -6.21181e+05 1.90096e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.72033e+02 -5.20411e+05 9.93559e+04 -4.21055e+05 -4.20973e+05 Temperature Pressure (bar) Constr. rmsd 2.96999e+02 1.40960e+02 0.00000e+00 Step Time 60500 121.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56415e+03 4.51429e+03 2.83320e+03 2.70673e+02 -8.98430e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46401e+03 1.30555e+04 7.32502e+04 -6.20211e+05 1.96680e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.81918e+02 -5.21709e+05 9.97323e+04 -4.21976e+05 -4.21000e+05 Temperature Pressure (bar) Constr. rmsd 2.98125e+02 -2.37717e+02 0.00000e+00 Step Time 61000 122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64724e+03 4.43713e+03 2.89876e+03 3.13147e+02 -8.94810e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49336e+03 1.31239e+04 7.41916e+04 -6.20894e+05 1.80124e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.05177e+02 -5.21378e+05 9.90379e+04 -4.22340e+05 -4.20997e+05 Temperature Pressure (bar) Constr. rmsd 2.96049e+02 -1.45512e+01 0.00000e+00 Step Time 61500 123.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71050e+03 4.48527e+03 2.88922e+03 2.84913e+02 -9.01217e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44987e+03 1.29756e+04 7.51946e+04 -6.22027e+05 1.97136e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.68248e+02 -5.21499e+05 9.95941e+04 -4.21905e+05 -4.20972e+05 Temperature Pressure (bar) Constr. rmsd 2.97711e+02 -5.61695e+01 0.00000e+00 Step Time 62000 124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64823e+03 4.52864e+03 2.91634e+03 2.97146e+02 -8.68349e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46530e+03 1.28420e+04 7.58296e+04 -6.23787e+05 1.86824e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.02219e+02 -5.22758e+05 9.97734e+04 -4.22985e+05 -4.20764e+05 Temperature Pressure (bar) Constr. rmsd 2.98247e+02 1.18421e+02 0.00000e+00 Step Time 62500 125.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69706e+03 4.35998e+03 2.88916e+03 2.84856e+02 -8.68630e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50542e+03 1.28823e+04 7.34472e+04 -6.20932e+05 1.84258e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.52791e+02 -5.22439e+05 9.97166e+04 -4.22722e+05 -4.20794e+05 Temperature Pressure (bar) Constr. rmsd 2.98078e+02 -1.91375e+02 0.00000e+00 Step Time 63000 126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71037e+03 4.38559e+03 2.89532e+03 2.91171e+02 -8.56543e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44762e+03 1.29956e+04 7.34881e+04 -6.20893e+05 1.89501e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.56049e+02 -5.22185e+05 1.00149e+05 -4.22036e+05 -4.20802e+05 Temperature Pressure (bar) Constr. rmsd 2.99369e+02 -7.67742e+01 0.00000e+00 Step Time 63500 127.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59290e+03 4.45813e+03 2.92045e+03 2.79529e+02 -9.02855e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43689e+03 1.28809e+04 7.39806e+04 -6.20385e+05 1.85259e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.16830e+02 -5.21369e+05 9.89020e+04 -4.22467e+05 -4.20764e+05 Temperature Pressure (bar) Constr. rmsd 2.95642e+02 -1.28550e+02 0.00000e+00 Step Time 64000 128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.51905e+03 4.40249e+03 2.92236e+03 3.11006e+02 -8.86154e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50975e+03 1.32244e+04 7.43688e+04 -6.21782e+05 1.89480e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.51714e+02 -5.21964e+05 9.91964e+04 -4.22767e+05 -4.20694e+05 Temperature Pressure (bar) Constr. rmsd 2.96523e+02 -4.27139e+01 0.00000e+00 Step Time 64500 129.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.51569e+03 4.35272e+03 2.89290e+03 2.70829e+02 -8.52548e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45316e+03 1.30718e+04 7.45126e+04 -6.22792e+05 1.86031e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.79879e+02 -5.23235e+05 9.97185e+04 -4.23516e+05 -4.20818e+05 Temperature Pressure (bar) Constr. rmsd 2.98083e+02 -1.81978e+02 0.00000e+00 Step Time 65000 130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64498e+03 4.41771e+03 2.87040e+03 2.74029e+02 -8.87117e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51729e+03 1.30462e+04 7.51164e+04 -6.23112e+05 1.83791e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.85010e+02 -5.22789e+05 9.99458e+04 -4.22843e+05 -4.20778e+05 Temperature Pressure (bar) Constr. rmsd 2.98763e+02 1.42609e+02 0.00000e+00 Step Time 65500 131.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66081e+03 4.38155e+03 2.88537e+03 3.19640e+02 -8.69645e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47531e+03 1.29544e+04 7.48504e+04 -6.21437e+05 1.89707e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.93448e+02 -5.21388e+05 9.88739e+04 -4.22515e+05 -4.20757e+05 Temperature Pressure (bar) Constr. rmsd 2.95559e+02 8.55824e+01 0.00000e+00 Step Time 66000 132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52746e+03 4.57492e+03 2.82822e+03 2.98746e+02 -8.41301e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47449e+03 1.28518e+04 7.34215e+04 -6.19862e+05 1.85623e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.96029e+02 -5.21374e+05 9.91333e+04 -4.22241e+05 -4.20740e+05 Temperature Pressure (bar) Constr. rmsd 2.96334e+02 -6.75311e+00 0.00000e+00 Step Time 66500 133.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65820e+03 4.35819e+03 2.80098e+03 2.67122e+02 -8.98328e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37157e+03 1.31361e+04 7.47374e+04 -6.21160e+05 1.94380e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.99099e+02 -5.21286e+05 1.00532e+05 -4.20754e+05 -4.20767e+05 Temperature Pressure (bar) Constr. rmsd 3.00514e+02 -5.46032e+01 0.00000e+00 Step Time 67000 134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63426e+03 4.54509e+03 2.84795e+03 2.82473e+02 -8.98580e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42023e+03 1.30023e+04 7.26268e+04 -6.19434e+05 1.91778e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.34136e+02 -5.21521e+05 1.00265e+05 -4.21256e+05 -4.20763e+05 Temperature Pressure (bar) Constr. rmsd 2.99716e+02 -3.76601e+02 0.00000e+00 Step Time 67500 135.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61030e+03 4.49428e+03 2.89767e+03 2.96653e+02 -8.70657e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43131e+03 1.30594e+04 7.59894e+04 -6.22595e+05 1.91553e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.15789e+02 -5.21255e+05 9.95394e+04 -4.21716e+05 -4.20600e+05 Temperature Pressure (bar) Constr. rmsd 2.97548e+02 1.53360e+02 0.00000e+00 Step Time 68000 136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60375e+03 4.32870e+03 2.85988e+03 2.85664e+02 -8.32546e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46538e+03 1.30912e+04 7.44592e+04 -6.21311e+05 1.93113e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.94403e+02 -5.21625e+05 9.90459e+04 -4.22579e+05 -4.20599e+05 Temperature Pressure (bar) Constr. rmsd 2.96073e+02 -7.06978e+00 0.00000e+00 Step Time 68500 137.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63227e+03 4.44280e+03 2.93124e+03 2.64935e+02 -9.01283e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50253e+03 1.29872e+04 7.45930e+04 -6.21244e+05 1.83346e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.03984e+02 -5.21454e+05 9.93114e+04 -4.22142e+05 -4.20555e+05 Temperature Pressure (bar) Constr. rmsd 2.96866e+02 7.34550e+01 0.00000e+00 Step Time 69000 138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68477e+03 4.48617e+03 2.85130e+03 2.84323e+02 -8.65288e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44931e+03 1.30599e+04 7.37829e+04 -6.20641e+05 1.88208e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.59589e+02 -5.21566e+05 9.93856e+04 -4.22180e+05 -4.20494e+05 Temperature Pressure (bar) Constr. rmsd 2.97088e+02 5.21679e+00 0.00000e+00 Step Time 69500 139.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69498e+03 4.65309e+03 2.87329e+03 2.91259e+02 -8.73674e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42491e+03 1.29174e+04 7.44471e+04 -6.21176e+05 1.87717e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82047e+02 -5.21388e+05 9.98094e+04 -4.21579e+05 -4.20423e+05 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 5.62319e+01 0.00000e+00 Step Time 70000 140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66945e+03 4.48834e+03 2.89696e+03 2.64159e+02 -9.05291e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45810e+03 1.29474e+04 7.49507e+04 -6.22679e+05 1.85143e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.95805e+02 -5.22562e+05 1.01004e+05 -4.21558e+05 -4.20339e+05 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 1.50581e+02 0.00000e+00 Step Time 70500 141.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73294e+03 4.45778e+03 2.85496e+03 3.30363e+02 -9.04573e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50622e+03 1.28147e+04 7.45299e+04 -6.20630e+05 1.87630e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.05690e+02 -5.20926e+05 9.99384e+04 -4.20987e+05 -4.20546e+05 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 1.15629e+02 0.00000e+00 Step Time 71000 142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56892e+03 4.32826e+03 2.89659e+03 3.04343e+02 -8.60478e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47455e+03 1.30510e+04 7.39879e+04 -6.21363e+05 1.89165e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82956e+02 -5.22237e+05 9.96207e+04 -4.22616e+05 -4.20472e+05 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 -9.73845e+01 0.00000e+00 Step Time 71500 143.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60769e+03 4.59106e+03 2.90086e+03 2.72622e+02 -8.75518e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45928e+03 1.31480e+04 7.49539e+04 -6.22833e+05 1.90137e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82032e+02 -5.22391e+05 9.94523e+04 -4.22939e+05 -4.20521e+05 Temperature Pressure (bar) Constr. rmsd 2.97287e+02 3.39262e+01 0.00000e+00 Step Time 72000 144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68519e+03 4.41334e+03 2.89012e+03 2.98106e+02 -9.08384e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47371e+03 1.30852e+04 7.53144e+04 -6.22277e+05 1.90908e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.60988e+02 -5.21655e+05 9.98465e+04 -4.21809e+05 -4.20496e+05 Temperature Pressure (bar) Constr. rmsd 2.98466e+02 1.88281e+02 0.00000e+00 Step Time 72500 145.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55295e+03 4.42644e+03 2.86489e+03 2.78609e+02 -8.52949e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44749e+03 1.29601e+04 7.45464e+04 -6.21237e+05 1.86665e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.14381e+02 -5.21632e+05 9.96509e+04 -4.21981e+05 -4.20586e+05 Temperature Pressure (bar) Constr. rmsd 2.97881e+02 1.02639e+01 0.00000e+00 Step Time 73000 146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52465e+03 4.28997e+03 2.90041e+03 3.50738e+02 -8.60260e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47292e+03 1.31124e+04 7.51098e+04 -6.22555e+05 1.90696e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.15622e+02 -5.22232e+05 9.96597e+04 -4.22573e+05 -4.20599e+05 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 2.80448e+01 0.00000e+00 Step Time 73500 147.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63874e+03 4.46115e+03 2.84763e+03 2.67706e+02 -9.13189e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48722e+03 1.30214e+04 7.39102e+04 -6.21747e+05 1.81166e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.10566e+02 -5.22704e+05 9.97610e+04 -4.22943e+05 -4.20583e+05 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 -1.12078e+02 0.00000e+00 Step Time 74000 148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66476e+03 4.55454e+03 2.84184e+03 2.45561e+02 -8.71809e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44932e+03 1.28909e+04 7.41080e+04 -6.21321e+05 1.85493e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.00803e+02 -5.22082e+05 9.97868e+04 -4.22295e+05 -4.20437e+05 Temperature Pressure (bar) Constr. rmsd 2.98288e+02 1.08178e+02 0.00000e+00 Step Time 74500 149.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58873e+03 4.47220e+03 2.88324e+03 2.72776e+02 -9.23002e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41431e+03 1.31727e+04 7.52821e+04 -6.22791e+05 1.85654e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.02785e+02 -5.22269e+05 9.97805e+04 -4.22488e+05 -4.20389e+05 Temperature Pressure (bar) Constr. rmsd 2.98269e+02 6.56919e+01 0.00000e+00 Step Time 75000 150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52453e+03 4.47841e+03 2.88809e+03 2.76691e+02 -8.94222e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47444e+03 1.30364e+04 7.37698e+04 -6.20277e+05 1.88764e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.14188e+02 -5.21321e+05 9.88206e+04 -4.22500e+05 -4.20587e+05 Temperature Pressure (bar) Constr. rmsd 2.95399e+02 -2.82279e+01 0.00000e+00 Step Time 75500 151.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68668e+03 4.46538e+03 2.79645e+03 2.76044e+02 -8.57342e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50787e+03 1.31980e+04 7.45740e+04 -6.21246e+05 1.85323e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.47198e+02 -5.21199e+05 9.97585e+04 -4.21440e+05 -4.20517e+05 Temperature Pressure (bar) Constr. rmsd 2.98203e+02 8.82233e+01 0.00000e+00 Step Time 76000 152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72224e+03 4.36699e+03 2.73623e+03 2.96785e+02 -8.56168e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43995e+03 1.30407e+04 7.36227e+04 -6.19871e+05 1.89191e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.27555e+02 -5.21082e+05 9.99200e+04 -4.21162e+05 -4.20683e+05 Temperature Pressure (bar) Constr. rmsd 2.98685e+02 -8.89035e+01 0.00000e+00 Step Time 76500 153.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58209e+03 4.29631e+03 2.85459e+03 3.22088e+02 -9.00753e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43275e+03 1.29703e+04 7.41467e+04 -6.21093e+05 1.90127e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.97367e+02 -5.21991e+05 1.00226e+05 -4.21764e+05 -4.20720e+05 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 1.54617e+01 0.00000e+00 Step Time 77000 154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68754e+03 4.55160e+03 2.97556e+03 3.12800e+02 -9.08550e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43552e+03 1.29640e+04 7.57300e+04 -6.23251e+05 1.88284e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.16483e+02 -5.22103e+05 1.00082e+05 -4.22021e+05 -4.20384e+05 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 1.92753e+02 0.00000e+00 Step Time 77500 155.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55897e+03 4.61454e+03 2.91352e+03 3.05879e+02 -8.61984e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43024e+03 1.29624e+04 7.48477e+04 -6.22150e+05 1.96141e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.18705e+02 -5.21899e+05 1.00303e+05 -4.21596e+05 -4.20418e+05 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 6.59700e+01 0.00000e+00 Step Time 78000 156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58061e+03 4.45959e+03 2.92515e+03 3.27032e+02 -8.69472e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44352e+03 1.28733e+04 7.30066e+04 -6.19570e+05 1.89275e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.08051e+02 -5.21423e+05 9.94140e+04 -4.22009e+05 -4.20536e+05 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 -1.15912e+02 0.00000e+00 Step Time 78500 157.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76539e+03 4.43480e+03 2.86369e+03 2.70527e+02 -8.73177e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44856e+03 1.29736e+04 7.48148e+04 -6.22599e+05 1.96582e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.00288e+02 -5.22435e+05 1.00008e+05 -4.22427e+05 -4.20328e+05 Temperature Pressure (bar) Constr. rmsd 2.98948e+02 2.90162e+01 0.00000e+00 Step Time 79000 158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58506e+03 4.53937e+03 2.92641e+03 2.59061e+02 -8.62381e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49428e+03 1.27571e+04 7.42766e+04 -6.21797e+05 1.81147e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.90309e+02 -5.22520e+05 1.00870e+05 -4.21650e+05 -4.20414e+05 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 2.74626e+01 0.00000e+00 Step Time 79500 159.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66566e+03 4.33454e+03 2.90876e+03 2.54552e+02 -8.86866e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45999e+03 1.30098e+04 7.38347e+04 -6.20641e+05 1.84918e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.65601e+02 -5.21745e+05 9.95687e+04 -4.22176e+05 -4.20438e+05 Temperature Pressure (bar) Constr. rmsd 2.97635e+02 -6.01419e+01 0.00000e+00 Step Time 80000 160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60566e+03 4.30672e+03 2.94692e+03 3.71834e+02 -8.74766e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48786e+03 1.28908e+04 7.36714e+04 -6.20458e+05 1.86147e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.02111e+02 -5.21688e+05 9.92758e+04 -4.22412e+05 -4.20639e+05 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 4.27505e+01 0.00000e+00 Step Time 80500 161.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67816e+03 4.68145e+03 2.91519e+03 2.53638e+02 -8.73211e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45857e+03 1.29741e+04 7.48243e+04 -6.22168e+05 1.91728e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.58564e+02 -5.21880e+05 9.98590e+04 -4.22021e+05 -4.20564e+05 Temperature Pressure (bar) Constr. rmsd 2.98503e+02 8.52564e+01 0.00000e+00 Step Time 81000 162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58712e+03 4.43386e+03 2.91162e+03 2.72493e+02 -8.66500e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46854e+03 1.29630e+04 7.32441e+04 -6.19536e+05 1.92023e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.76432e+02 -5.21125e+05 9.97508e+04 -4.21374e+05 -4.20676e+05 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 -1.80738e+02 0.00000e+00 Step Time 81500 163.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63011e+03 4.47891e+03 2.83103e+03 2.94980e+02 -8.68800e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40196e+03 1.29518e+04 7.31475e+04 -6.19898e+05 1.91236e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.56230e+02 -5.21662e+05 9.97140e+04 -4.21948e+05 -4.20601e+05 Temperature Pressure (bar) Constr. rmsd 2.98070e+02 -3.18153e+02 0.00000e+00 Step Time 82000 164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56042e+03 4.46755e+03 2.85680e+03 3.07770e+02 -8.57341e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43944e+03 1.30174e+04 7.38228e+04 -6.20134e+05 1.88039e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82323e+02 -5.21157e+05 9.94139e+04 -4.21743e+05 -4.20483e+05 Temperature Pressure (bar) Constr. rmsd 2.97173e+02 9.54430e+00 0.00000e+00 Step Time 82500 165.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62110e+03 4.48180e+03 2.91897e+03 2.84283e+02 -8.85451e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46812e+03 1.31396e+04 7.43352e+04 -6.20931e+05 1.84015e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.91824e+02 -5.21235e+05 9.94675e+04 -4.21767e+05 -4.20384e+05 Temperature Pressure (bar) Constr. rmsd 2.97333e+02 -9.96704e+01 0.00000e+00 Step Time 83000 166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62965e+03 4.51449e+03 2.86490e+03 2.97190e+02 -8.78110e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42596e+03 1.28689e+04 7.37917e+04 -6.21039e+05 1.90401e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.69435e+02 -5.22151e+05 1.00324e+05 -4.21826e+05 -4.20359e+05 Temperature Pressure (bar) Constr. rmsd 2.99894e+02 4.72762e+00 0.00000e+00 Step Time 83500 167.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59548e+03 4.55992e+03 2.87322e+03 2.63965e+02 -8.78377e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47552e+03 1.31273e+04 7.36446e+04 -6.20173e+05 1.83382e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.60215e+02 -5.21217e+05 9.91107e+04 -4.22107e+05 -4.20394e+05 Temperature Pressure (bar) Constr. rmsd 2.96266e+02 -5.15066e+01 0.00000e+00 Step Time 84000 168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66230e+03 4.57864e+03 2.89390e+03 3.04287e+02 -8.77646e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50555e+03 1.29766e+04 7.55122e+04 -6.22400e+05 1.85488e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.14503e+02 -5.21475e+05 9.98158e+04 -4.21659e+05 -4.20406e+05 Temperature Pressure (bar) Constr. rmsd 2.98374e+02 2.05644e+02 0.00000e+00 Step Time 84500 169.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65601e+03 4.35165e+03 2.86660e+03 3.21226e+02 -8.50400e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43845e+03 1.30530e+04 7.46722e+04 -6.21889e+05 1.80896e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.79107e+02 -5.22092e+05 1.00118e+05 -4.21974e+05 -4.20491e+05 Temperature Pressure (bar) Constr. rmsd 2.99279e+02 -1.45183e+01 0.00000e+00 Step Time 85000 170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72232e+03 4.67517e+03 2.90313e+03 2.48508e+02 -8.98352e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46276e+03 1.27115e+04 7.45662e+04 -6.20939e+05 1.82230e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.36786e+02 -5.21288e+05 1.00249e+05 -4.21039e+05 -4.20436e+05 Temperature Pressure (bar) Constr. rmsd 2.99669e+02 3.93722e+01 0.00000e+00 Step Time 85500 171.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66386e+03 4.52982e+03 2.84349e+03 3.27112e+02 -8.71868e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42927e+03 1.31236e+04 7.40978e+04 -6.20634e+05 1.83148e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.18462e+02 -5.21141e+05 1.00199e+05 -4.20942e+05 -4.20491e+05 Temperature Pressure (bar) Constr. rmsd 2.99519e+02 -4.36096e+01 0.00000e+00 Step Time 86000 172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58349e+03 4.51590e+03 2.85269e+03 2.60359e+02 -8.92482e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45919e+03 1.30980e+04 7.32460e+04 -6.20349e+05 1.85552e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.31780e+02 -5.21839e+05 1.00206e+05 -4.21633e+05 -4.20313e+05 Temperature Pressure (bar) Constr. rmsd 2.99540e+02 -2.02537e+02 0.00000e+00 Step Time 86500 173.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61113e+03 4.44643e+03 2.90214e+03 2.87367e+02 -8.65205e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47505e+03 1.30880e+04 7.35349e+04 -6.20424e+05 1.81588e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.47588e+02 -5.21680e+05 9.87860e+04 -4.22894e+05 -4.20396e+05 Temperature Pressure (bar) Constr. rmsd 2.95296e+02 -9.89663e+01 0.00000e+00 Step Time 87000 174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58988e+03 4.44621e+03 2.84670e+03 3.23156e+02 -8.82615e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.52645e+03 1.30310e+04 7.36154e+04 -6.19755e+05 1.89887e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.23716e+02 -5.20836e+05 9.90848e+04 -4.21752e+05 -4.20553e+05 Temperature Pressure (bar) Constr. rmsd 2.96189e+02 -1.67439e+01 0.00000e+00 Step Time 87500 175.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63373e+03 4.33896e+03 2.91173e+03 2.88690e+02 -9.05838e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47430e+03 1.27430e+04 7.42551e+04 -6.20711e+05 1.84482e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.80661e+02 -5.21646e+05 1.00459e+05 -4.21187e+05 -4.20517e+05 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 -2.86935e+01 0.00000e+00 Step Time 88000 176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62843e+03 4.44804e+03 2.82486e+03 2.70689e+02 -8.62081e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45895e+03 1.29518e+04 7.46068e+04 -6.20808e+05 1.83645e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.76782e+02 -5.21167e+05 9.97685e+04 -4.21399e+05 -4.20303e+05 Temperature Pressure (bar) Constr. rmsd 2.98233e+02 1.65782e+02 0.00000e+00 Step Time 88500 177.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62501e+03 4.39537e+03 2.90681e+03 3.19871e+02 -8.72846e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46457e+03 1.28451e+04 7.44240e+04 -6.20423e+05 1.88784e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.02777e+02 -5.20924e+05 9.97657e+04 -4.21159e+05 -4.20234e+05 Temperature Pressure (bar) Constr. rmsd 2.98224e+02 1.35249e+02 0.00000e+00 Step Time 89000 178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69326e+03 4.47312e+03 2.91396e+03 2.78024e+02 -8.79422e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39823e+03 1.30511e+04 7.42055e+04 -6.21188e+05 1.93538e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.91009e+02 -5.21628e+05 9.95563e+04 -4.22072e+05 -4.20233e+05 Temperature Pressure (bar) Constr. rmsd 2.97598e+02 -1.33745e+02 0.00000e+00 Step Time 89500 179.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53436e+03 4.57510e+03 2.90288e+03 3.48926e+02 -8.77663e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44756e+03 1.28680e+04 7.38624e+04 -6.20705e+05 1.83348e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.22493e+02 -5.21687e+05 9.98721e+04 -4.21815e+05 -4.20284e+05 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 -3.73712e+01 0.00000e+00 Step Time 90000 180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57756e+03 4.55224e+03 2.91119e+03 3.11761e+02 -8.91168e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50966e+03 1.28862e+04 7.42929e+04 -6.21441e+05 1.79737e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.91068e+02 -5.22002e+05 9.98723e+04 -4.22129e+05 -4.20360e+05 Temperature Pressure (bar) Constr. rmsd 2.98543e+02 7.74536e+01 0.00000e+00 Step Time 90500 181.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60403e+03 4.68658e+03 2.91335e+03 2.76226e+02 -8.74533e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47394e+03 1.29812e+04 7.36230e+04 -6.20066e+05 1.91179e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.37194e+02 -5.20933e+05 9.95695e+04 -4.21363e+05 -4.20324e+05 Temperature Pressure (bar) Constr. rmsd 2.97638e+02 6.23456e+01 0.00000e+00 Step Time 91000 182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61887e+03 4.41772e+03 2.92213e+03 3.00874e+02 -8.80064e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46451e+03 1.30608e+04 7.52596e+04 -6.23276e+05 1.89787e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.55375e+02 -5.22758e+05 1.00139e+05 -4.22618e+05 -4.20163e+05 Temperature Pressure (bar) Constr. rmsd 2.99341e+02 9.95052e+01 0.00000e+00 Step Time 91500 183.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55583e+03 4.50119e+03 2.84027e+03 2.73223e+02 -8.75505e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49358e+03 1.31726e+04 7.43168e+04 -6.22329e+05 1.96736e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.88466e+02 -5.22595e+05 9.94491e+04 -4.23146e+05 -4.20286e+05 Temperature Pressure (bar) Constr. rmsd 2.97278e+02 -1.25132e+02 0.00000e+00 Step Time 92000 184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60793e+03 4.55112e+03 2.88141e+03 3.26287e+02 -8.59222e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.53774e+03 1.29213e+04 7.40137e+04 -6.20945e+05 1.89147e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.91362e+02 -5.21582e+05 9.85881e+04 -4.22993e+05 -4.20186e+05 Temperature Pressure (bar) Constr. rmsd 2.94704e+02 -2.93686e+01 0.00000e+00 Step Time 92500 185.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58791e+03 4.50994e+03 2.87429e+03 3.41095e+02 -8.78830e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44986e+03 1.29712e+04 7.51528e+04 -6.23149e+05 1.85541e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.64579e+02 -5.22821e+05 9.91285e+04 -4.23693e+05 -4.20360e+05 Temperature Pressure (bar) Constr. rmsd 2.96320e+02 3.45666e+01 0.00000e+00 Step Time 93000 186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65967e+03 4.54868e+03 2.93547e+03 2.70207e+02 -9.17294e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42713e+03 1.29092e+04 7.50982e+04 -6.22209e+05 1.92100e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.53290e+02 -5.21804e+05 9.90126e+04 -4.22791e+05 -4.20307e+05 Temperature Pressure (bar) Constr. rmsd 2.95973e+02 9.08511e+01 0.00000e+00 Step Time 93500 187.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.45866e+03 4.45267e+03 2.91487e+03 2.97764e+02 -8.59627e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49415e+03 1.30248e+04 7.38304e+04 -6.21899e+05 1.89017e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.26506e+02 -5.22969e+05 9.91798e+04 -4.23789e+05 -4.20233e+05 Temperature Pressure (bar) Constr. rmsd 2.96473e+02 -8.28755e+01 0.00000e+00 Step Time 94000 188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55290e+03 4.35255e+03 2.81473e+03 2.78144e+02 -9.06040e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45678e+03 1.31759e+04 7.47655e+04 -6.22525e+05 1.84736e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.28646e+02 -5.22759e+05 9.94512e+04 -4.23308e+05 -4.20186e+05 Temperature Pressure (bar) Constr. rmsd 2.97284e+02 4.20826e+01 0.00000e+00 Step Time 94500 189.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59158e+03 4.30029e+03 2.93323e+03 2.87454e+02 -8.73263e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45157e+03 1.29916e+04 7.37502e+04 -6.21116e+05 1.85775e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.85464e+02 -5.22340e+05 9.91778e+04 -4.23162e+05 -4.20199e+05 Temperature Pressure (bar) Constr. rmsd 2.96467e+02 5.80457e+01 0.00000e+00 Step Time 95000 190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58015e+03 4.35813e+03 2.85105e+03 2.72203e+02 -8.79670e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48653e+03 1.29400e+04 7.39235e+04 -6.19975e+05 1.86606e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.20664e+02 -5.21056e+05 9.97578e+04 -4.21298e+05 -4.20366e+05 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 1.58971e+02 0.00000e+00 Step Time 95500 191.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62813e+03 4.23985e+03 2.94206e+03 3.09395e+02 -9.00784e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46435e+03 1.31671e+04 7.39171e+04 -6.20377e+05 1.92169e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.90306e+02 -5.21198e+05 9.97218e+04 -4.21476e+05 -4.20447e+05 Temperature Pressure (bar) Constr. rmsd 2.98093e+02 1.74248e+01 0.00000e+00 Step Time 96000 192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62993e+03 4.46572e+03 2.90308e+03 2.94726e+02 -8.71279e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42090e+03 1.27844e+04 7.33013e+04 -6.19960e+05 1.89803e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.85310e+02 -5.21648e+05 9.91926e+04 -4.22455e+05 -4.20390e+05 Temperature Pressure (bar) Constr. rmsd 2.96511e+02 -1.43919e+02 0.00000e+00 Step Time 96500 193.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62798e+03 4.31606e+03 2.78819e+03 2.77687e+02 -8.73817e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42892e+03 1.29072e+04 7.44973e+04 -6.21057e+05 1.84194e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.43070e+02 -5.21702e+05 9.94847e+04 -4.22218e+05 -4.20498e+05 Temperature Pressure (bar) Constr. rmsd 2.97384e+02 -1.56706e+02 0.00000e+00 Step Time 97000 194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58553e+03 4.50018e+03 2.91096e+03 2.73848e+02 -8.78449e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45365e+03 1.28702e+04 7.43153e+04 -6.20825e+05 1.92070e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.09909e+02 -5.21364e+05 9.93515e+04 -4.22012e+05 -4.20512e+05 Temperature Pressure (bar) Constr. rmsd 2.96986e+02 -1.42256e+02 0.00000e+00 Step Time 97500 195.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69695e+03 4.31512e+03 2.87698e+03 2.85959e+02 -9.02880e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42209e+03 1.30272e+04 7.38418e+04 -6.20473e+05 1.87549e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.00181e+02 -5.21534e+05 9.90077e+04 -4.22526e+05 -4.20523e+05 Temperature Pressure (bar) Constr. rmsd 2.95958e+02 -2.82443e+02 0.00000e+00 Step Time 98000 196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69985e+03 4.41796e+03 2.75903e+03 2.77563e+02 -8.83561e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41938e+03 1.28731e+04 7.43779e+04 -6.21521e+05 1.83171e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.83610e+02 -5.22264e+05 9.91040e+04 -4.23160e+05 -4.20519e+05 Temperature Pressure (bar) Constr. rmsd 2.96246e+02 -1.25133e+02 0.00000e+00 Step Time 98500 197.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58269e+03 4.40979e+03 2.84047e+03 2.44587e+02 -9.11786e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38974e+03 1.30568e+04 7.53839e+04 -6.23507e+05 1.83661e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.85805e+02 -5.23088e+05 1.00063e+05 -4.23025e+05 -4.20327e+05 Temperature Pressure (bar) Constr. rmsd 2.99113e+02 -1.56828e+01 0.00000e+00 Step Time 99000 198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55254e+03 4.32056e+03 2.82653e+03 2.78997e+02 -8.96048e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.56152e+03 1.31564e+04 7.46800e+04 -6.23599e+05 1.87320e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.99630e+02 -5.23745e+05 9.96352e+04 -4.24110e+05 -4.20548e+05 Temperature Pressure (bar) Constr. rmsd 2.97834e+02 -4.30645e+01 0.00000e+00 Step Time 99500 199.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66978e+03 4.31429e+03 2.80310e+03 3.04588e+02 -8.57824e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40829e+03 1.30068e+04 7.49591e+04 -6.22153e+05 1.88921e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.34757e+02 -5.22121e+05 9.94581e+04 -4.22663e+05 -4.20492e+05 Temperature Pressure (bar) Constr. rmsd 2.97305e+02 -5.79445e+01 0.00000e+00 Step Time 100000 200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63840e+03 4.30783e+03 2.83048e+03 2.77001e+02 -8.50506e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44643e+03 1.28968e+04 7.40734e+04 -6.21439e+05 1.90317e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82686e+02 -5.22433e+05 1.00012e+05 -4.22422e+05 -4.20524e+05 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 -1.49715e+02 0.00000e+00 Step Time 100500 201.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57057e+03 4.52611e+03 2.79595e+03 2.73272e+02 -9.05984e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49119e+03 1.28762e+04 7.47935e+04 -6.21968e+05 1.88485e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.98460e+02 -5.22164e+05 1.00397e+05 -4.21767e+05 -4.20455e+05 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 8.91949e+01 0.00000e+00 Step Time 101000 202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60033e+03 4.37110e+03 2.90747e+03 2.83084e+02 -8.65675e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50389e+03 1.28770e+04 7.62995e+04 -6.23086e+05 1.88387e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.68547e+02 -5.21757e+05 1.00060e+05 -4.21697e+05 -4.20422e+05 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 2.51535e+02 0.00000e+00 Step Time 101500 203.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65761e+03 4.20631e+03 2.92697e+03 3.04772e+02 -8.92044e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46597e+03 1.31241e+04 7.32669e+04 -6.19600e+05 1.86860e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.43674e+02 -5.21227e+05 9.95385e+04 -4.21689e+05 -4.20469e+05 Temperature Pressure (bar) Constr. rmsd 2.97545e+02 -1.81384e+02 0.00000e+00 Step Time 102000 204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61916e+03 4.45110e+03 2.78961e+03 3.08405e+02 -9.31839e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45942e+03 1.29523e+04 7.29640e+04 -6.18998e+05 1.90789e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.70698e+02 -5.21008e+05 9.98098e+04 -4.21198e+05 -4.20337e+05 Temperature Pressure (bar) Constr. rmsd 2.98356e+02 -2.98364e+01 0.00000e+00 Step Time 102500 205.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55367e+03 4.41604e+03 2.87165e+03 2.75066e+02 -8.76097e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47399e+03 1.30597e+04 7.47681e+04 -6.20932e+05 1.84948e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.76263e+02 -5.21064e+05 9.91804e+04 -4.21883e+05 -4.20342e+05 Temperature Pressure (bar) Constr. rmsd 2.96475e+02 1.39077e+02 0.00000e+00 Step Time 103000 206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72653e+03 4.41098e+03 2.84001e+03 3.08235e+02 -8.89911e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43588e+03 1.27824e+04 7.36147e+04 -6.20268e+05 1.87454e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.98238e+02 -5.21667e+05 9.98235e+04 -4.21843e+05 -4.20497e+05 Temperature Pressure (bar) Constr. rmsd 2.98397e+02 -1.83725e+02 0.00000e+00 Step Time 103500 207.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64833e+03 4.40082e+03 2.86931e+03 2.68142e+02 -8.86034e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51173e+03 1.29841e+04 7.44986e+04 -6.20609e+05 1.88037e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.60701e+02 -5.20973e+05 1.00098e+05 -4.20875e+05 -4.20371e+05 Temperature Pressure (bar) Constr. rmsd 2.99217e+02 2.60332e+01 0.00000e+00 Step Time 104000 208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62801e+03 4.38139e+03 2.87412e+03 2.44095e+02 -8.99086e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44004e+03 1.31134e+04 7.42374e+04 -6.20268e+05 1.86423e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.12137e+02 -5.20873e+05 1.00386e+05 -4.20487e+05 -4.20321e+05 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 -6.22431e+01 0.00000e+00 Step Time 104500 209.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59413e+03 4.42062e+03 2.96124e+03 3.09063e+02 -8.93585e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41562e+03 1.30163e+04 7.40969e+04 -6.20480e+05 1.89452e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.97430e+02 -5.21167e+05 9.99348e+04 -4.21232e+05 -4.20257e+05 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 -7.80162e+01 0.00000e+00 Step Time 105000 210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67944e+03 4.49408e+03 2.82580e+03 3.08975e+02 -8.82111e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46521e+03 1.27540e+04 7.45621e+04 -6.21058e+05 1.87448e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.10243e+02 -5.21466e+05 9.98883e+04 -4.21578e+05 -4.20205e+05 Temperature Pressure (bar) Constr. rmsd 2.98591e+02 8.90802e+01 0.00000e+00 Step Time 105500 211.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63157e+03 4.49546e+03 2.86011e+03 2.92095e+02 -8.98417e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43261e+03 1.30541e+04 7.36516e+04 -6.19613e+05 1.85188e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82401e+02 -5.20759e+05 1.00052e+05 -4.20707e+05 -4.20282e+05 Temperature Pressure (bar) Constr. rmsd 2.99081e+02 6.88689e+00 0.00000e+00 Step Time 106000 212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.47380e+03 4.46936e+03 2.92873e+03 2.94535e+02 -8.67439e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48118e+03 1.31396e+04 7.46463e+04 -6.21682e+05 1.94950e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.70597e+02 -5.21695e+05 1.00370e+05 -4.21326e+05 -4.20359e+05 Temperature Pressure (bar) Constr. rmsd 3.00031e+02 2.06832e+01 0.00000e+00 Step Time 106500 213.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59814e+03 4.53485e+03 2.88194e+03 3.03524e+02 -8.89670e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36211e+03 1.29625e+04 7.41596e+04 -6.20740e+05 1.87782e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.27810e+02 -5.21421e+05 9.96978e+04 -4.21724e+05 -4.20391e+05 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 -9.66840e+01 0.00000e+00 Step Time 107000 214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63328e+03 4.50044e+03 2.88149e+03 3.08897e+02 -9.13237e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49525e+03 1.29620e+04 7.43278e+04 -6.21150e+05 1.87936e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.08388e+02 -5.21566e+05 1.00210e+05 -4.21356e+05 -4.20504e+05 Temperature Pressure (bar) Constr. rmsd 2.99552e+02 -4.27882e+01 0.00000e+00 Step Time 107500 215.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56333e+03 4.50583e+03 2.92040e+03 2.79851e+02 -8.73495e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43926e+03 1.28935e+04 7.48301e+04 -6.21190e+05 1.90461e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.46248e+02 -5.21180e+05 9.96792e+04 -4.21501e+05 -4.20413e+05 Temperature Pressure (bar) Constr. rmsd 2.97966e+02 -3.81105e+01 0.00000e+00 Step Time 108000 216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75441e+03 4.53455e+03 2.83455e+03 2.82019e+02 -8.73316e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37700e+03 1.30743e+04 7.41604e+04 -6.21394e+05 1.84431e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.93139e+02 -5.21912e+05 9.95329e+04 -4.22380e+05 -4.20303e+05 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 -1.55784e+02 0.00000e+00 Step Time 108500 217.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52510e+03 4.45251e+03 2.79427e+03 2.95944e+02 -8.66953e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47528e+03 1.31067e+04 7.37023e+04 -6.21332e+05 1.88595e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.07719e+02 -5.22453e+05 1.00296e+05 -4.22158e+05 -4.20267e+05 Temperature Pressure (bar) Constr. rmsd 2.99809e+02 -1.51228e+02 0.00000e+00 Step Time 109000 218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61357e+03 4.41605e+03 2.86800e+03 2.81455e+02 -8.83393e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50164e+03 1.31516e+04 7.33248e+04 -6.20846e+05 1.79397e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.28557e+02 -5.22250e+05 9.98661e+04 -4.22384e+05 -4.20206e+05 Temperature Pressure (bar) Constr. rmsd 2.98524e+02 -1.91245e+02 0.00000e+00 Step Time 109500 219.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65897e+03 4.48634e+03 2.86840e+03 2.73223e+02 -8.57365e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47741e+03 1.31068e+04 7.49921e+04 -6.22520e+05 1.82032e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.88519e+02 -5.22206e+05 9.89850e+04 -4.23221e+05 -4.20170e+05 Temperature Pressure (bar) Constr. rmsd 2.95891e+02 1.89652e+02 0.00000e+00 Step Time 110000 220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67517e+03 4.33602e+03 2.91195e+03 2.57351e+02 -8.93851e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48213e+03 1.31089e+04 7.49847e+04 -6.22852e+05 1.85654e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.27490e+02 -5.22605e+05 9.97396e+04 -4.22866e+05 -4.20212e+05 Temperature Pressure (bar) Constr. rmsd 2.98146e+02 3.12518e+01 0.00000e+00 Step Time 110500 221.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63856e+03 4.55772e+03 2.93922e+03 2.91119e+02 -8.61360e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45918e+03 1.31355e+04 7.49559e+04 -6.22664e+05 1.88668e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82507e+02 -5.22179e+05 9.97740e+04 -4.22405e+05 -4.20012e+05 Temperature Pressure (bar) Constr. rmsd 2.98249e+02 1.12621e+02 0.00000e+00 Step Time 111000 222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54844e+03 4.46339e+03 2.96361e+03 2.69762e+02 -9.05448e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51133e+03 1.28071e+04 7.41803e+04 -6.21427e+05 1.83551e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.68241e+02 -5.22284e+05 9.99584e+04 -4.22326e+05 -4.20060e+05 Temperature Pressure (bar) Constr. rmsd 2.98800e+02 -3.47467e+01 0.00000e+00 Step Time 111500 223.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57042e+03 4.31061e+03 2.86658e+03 2.89145e+02 -8.45503e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47176e+03 1.31271e+04 7.56727e+04 -6.24474e+05 1.83355e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.22976e+02 -5.23655e+05 1.00559e+05 -4.23096e+05 -4.20036e+05 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 2.00022e+02 0.00000e+00 Step Time 112000 224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70310e+03 4.46101e+03 2.82359e+03 2.89128e+02 -9.21287e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43774e+03 1.30280e+04 7.52908e+04 -6.22943e+05 1.86119e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.05966e+02 -5.22464e+05 9.96219e+04 -4.22842e+05 -4.20041e+05 Temperature Pressure (bar) Constr. rmsd 2.97794e+02 8.24012e+01 0.00000e+00 Step Time 112500 225.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70405e+03 4.43103e+03 2.89802e+03 3.47608e+02 -8.46385e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43216e+03 1.28225e+04 7.42006e+04 -6.22282e+05 1.86961e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.37473e+02 -5.22885e+05 9.98746e+04 -4.23011e+05 -4.20074e+05 Temperature Pressure (bar) Constr. rmsd 2.98550e+02 -7.45358e+01 0.00000e+00 Step Time 113000 226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67130e+03 4.47571e+03 2.88140e+03 2.85507e+02 -8.45948e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46581e+03 1.29990e+04 7.43584e+04 -6.22830e+05 1.84792e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.21458e+02 -5.23170e+05 9.99019e+04 -4.23268e+05 -4.20139e+05 Temperature Pressure (bar) Constr. rmsd 2.98632e+02 -5.89933e+01 0.00000e+00 Step Time 113500 227.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68754e+03 4.50403e+03 2.87008e+03 2.99722e+02 -8.94904e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41449e+03 1.29099e+04 7.45020e+04 -6.22680e+05 1.81707e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.25666e+02 -5.23044e+05 9.99621e+04 -4.23082e+05 -4.20165e+05 Temperature Pressure (bar) Constr. rmsd 2.98811e+02 -6.81427e+01 0.00000e+00 Step Time 114000 228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62714e+03 4.51944e+03 2.87123e+03 2.83413e+02 -8.93823e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39024e+03 1.30427e+04 7.54544e+04 -6.23133e+05 1.80843e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.14424e+02 -5.22515e+05 9.99433e+04 -4.22572e+05 -4.20129e+05 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 -2.41379e+01 0.00000e+00 Step Time 114500 229.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74591e+03 4.56615e+03 2.84373e+03 2.68626e+02 -8.81073e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46563e+03 1.30035e+04 7.48965e+04 -6.22191e+05 1.86918e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.46070e+02 -5.21867e+05 1.00074e+05 -4.21793e+05 -4.20048e+05 Temperature Pressure (bar) Constr. rmsd 2.99147e+02 5.18192e+01 0.00000e+00 Step Time 115000 230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72621e+03 4.59711e+03 2.87303e+03 2.73718e+02 -8.70498e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45565e+03 1.29385e+04 7.39160e+04 -6.20102e+05 1.84533e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82805e+02 -5.20865e+05 1.00117e+05 -4.20747e+05 -4.20120e+05 Temperature Pressure (bar) Constr. rmsd 2.99275e+02 -9.28667e+00 0.00000e+00 Step Time 115500 231.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71896e+03 4.38401e+03 2.93313e+03 3.11941e+02 -8.66428e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44416e+03 1.28963e+04 7.45183e+04 -6.21058e+05 1.89686e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.21650e+02 -5.21299e+05 1.00026e+05 -4.21273e+05 -4.20090e+05 Temperature Pressure (bar) Constr. rmsd 2.99004e+02 3.17827e+01 0.00000e+00 Step Time 116000 232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74915e+03 4.50298e+03 2.82986e+03 3.27556e+02 -8.58145e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49176e+03 1.30092e+04 7.44631e+04 -6.20965e+05 1.87072e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.67667e+02 -5.21011e+05 9.92510e+04 -4.21760e+05 -4.20232e+05 Temperature Pressure (bar) Constr. rmsd 2.96686e+02 -6.70111e+00 0.00000e+00 Step Time 116500 233.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74605e+03 4.55558e+03 2.86714e+03 2.33148e+02 -8.79601e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45202e+03 1.27771e+04 7.30525e+04 -6.19785e+05 1.85202e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.14418e+02 -5.21615e+05 1.00217e+05 -4.21398e+05 -4.20248e+05 Temperature Pressure (bar) Constr. rmsd 2.99573e+02 -2.55893e+02 0.00000e+00 Step Time 117000 234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75979e+03 4.48481e+03 2.82919e+03 3.11518e+02 -8.70994e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48494e+03 1.29746e+04 7.48537e+04 -6.21218e+05 1.80448e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.15700e+02 -5.21070e+05 9.97202e+04 -4.21350e+05 -4.20210e+05 Temperature Pressure (bar) Constr. rmsd 2.98088e+02 1.34422e+02 0.00000e+00 Step Time 117500 235.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64297e+03 4.40218e+03 2.91928e+03 3.35264e+02 -8.74956e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49327e+03 1.28441e+04 7.41783e+04 -6.20670e+05 1.84608e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.38451e+02 -5.21345e+05 1.00305e+05 -4.21040e+05 -4.20186e+05 Temperature Pressure (bar) Constr. rmsd 2.99836e+02 1.28247e+02 0.00000e+00 Step Time 118000 236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85834e+03 4.35110e+03 2.88617e+03 2.94571e+02 -8.63208e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45690e+03 1.30819e+04 7.46165e+04 -6.21959e+05 1.83148e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.29828e+02 -5.21915e+05 1.00956e+05 -4.20959e+05 -4.20146e+05 Temperature Pressure (bar) Constr. rmsd 3.01783e+02 -6.91972e+01 0.00000e+00 Step Time 118500 237.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79558e+03 4.47416e+03 2.82645e+03 2.77910e+02 -8.68026e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47359e+03 1.29650e+04 7.54526e+04 -6.23022e+05 1.84937e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.94115e+02 -5.22281e+05 1.00386e+05 -4.21895e+05 -4.20011e+05 Temperature Pressure (bar) Constr. rmsd 3.00078e+02 1.55468e+02 0.00000e+00 Step Time 119000 238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65763e+03 4.61795e+03 2.92647e+03 2.76398e+02 -8.69967e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49110e+03 1.32566e+04 7.49198e+04 -6.22476e+05 1.83147e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.96611e+02 -5.21872e+05 9.98602e+04 -4.22012e+05 -4.20051e+05 Temperature Pressure (bar) Constr. rmsd 2.98507e+02 1.04745e+02 0.00000e+00 Step Time 119500 239.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57103e+03 4.60576e+03 2.90480e+03 3.03893e+02 -9.05737e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46438e+03 1.29150e+04 7.44435e+04 -6.20763e+05 1.94742e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.24318e+02 -5.20988e+05 9.96207e+04 -4.21368e+05 -4.20048e+05 Temperature Pressure (bar) Constr. rmsd 2.97791e+02 9.25536e+01 0.00000e+00 Step Time 120000 240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58767e+03 4.53296e+03 2.89257e+03 2.81552e+02 -8.83459e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46533e+03 1.29894e+04 7.31824e+04 -6.20335e+05 1.88116e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.36238e+02 -5.21870e+05 9.99153e+04 -4.21954e+05 -4.20049e+05 Temperature Pressure (bar) Constr. rmsd 2.98672e+02 -2.23289e+02 0.00000e+00 Step Time 120500 241.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69790e+03 4.49354e+03 2.87515e+03 2.68414e+02 -8.81193e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44190e+03 1.29711e+04 7.51447e+04 -6.22871e+05 1.89041e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.78875e+02 -5.22490e+05 1.00201e+05 -4.22289e+05 -4.19860e+05 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 -3.98686e+01 0.00000e+00 Step Time 121000 242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61317e+03 4.57002e+03 2.82437e+03 2.43653e+02 -8.42064e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41577e+03 1.28515e+04 7.46654e+04 -6.22177e+05 1.86544e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.03741e+02 -5.22466e+05 1.00289e+05 -4.22177e+05 -4.19932e+05 Temperature Pressure (bar) Constr. rmsd 2.99789e+02 3.00922e+00 0.00000e+00 Step Time 121500 243.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65254e+03 4.34566e+03 2.88073e+03 3.08168e+02 -8.36723e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45563e+03 1.29537e+04 7.39694e+04 -6.20706e+05 1.86751e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.33656e+02 -5.21576e+05 9.94207e+04 -4.22155e+05 -4.19864e+05 Temperature Pressure (bar) Constr. rmsd 2.97193e+02 -3.39098e+01 0.00000e+00 Step Time 122000 244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70667e+03 4.35121e+03 2.87012e+03 2.61942e+02 -9.00219e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46717e+03 1.29416e+04 7.50026e+04 -6.22275e+05 1.87277e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.47342e+02 -5.22154e+05 9.97100e+04 -4.22444e+05 -4.19889e+05 Temperature Pressure (bar) Constr. rmsd 2.98058e+02 -1.10481e+01 0.00000e+00 Step Time 122500 245.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53666e+03 4.50468e+03 2.94120e+03 3.22529e+02 -8.97068e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51125e+03 1.29154e+04 7.55492e+04 -6.22577e+05 1.89620e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.66430e+02 -5.21831e+05 9.97188e+04 -4.22112e+05 -4.19955e+05 Temperature Pressure (bar) Constr. rmsd 2.98084e+02 2.69081e+02 0.00000e+00 Step Time 123000 246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61935e+03 4.39048e+03 2.83774e+03 2.89786e+02 -8.48528e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47307e+03 1.28885e+04 7.58607e+04 -6.22989e+05 1.84577e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.19507e+02 -5.22112e+05 9.95705e+04 -4.22542e+05 -4.19982e+05 Temperature Pressure (bar) Constr. rmsd 2.97641e+02 1.84480e+02 0.00000e+00 Step Time 123500 247.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56328e+03 4.35893e+03 2.86841e+03 2.66423e+02 -8.67628e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50334e+03 1.31976e+04 7.47817e+04 -6.21921e+05 1.83558e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.86595e+02 -5.21927e+05 9.88889e+04 -4.23038e+05 -4.20004e+05 Temperature Pressure (bar) Constr. rmsd 2.95603e+02 1.43623e+02 0.00000e+00 Step Time 124000 248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59484e+03 4.48148e+03 2.81098e+03 2.90015e+02 -8.84218e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46640e+03 1.30337e+04 7.46717e+04 -6.21127e+05 1.89349e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.75240e+02 -5.21294e+05 9.97693e+04 -4.21524e+05 -4.19877e+05 Temperature Pressure (bar) Constr. rmsd 2.98235e+02 9.83326e+01 0.00000e+00 Step Time 124500 249.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61359e+03 4.50788e+03 2.85316e+03 2.27003e+02 -8.67350e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42690e+03 1.29756e+04 7.36807e+04 -6.19706e+05 1.81901e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.83572e+02 -5.20986e+05 9.99688e+04 -4.21017e+05 -4.20068e+05 Temperature Pressure (bar) Constr. rmsd 2.98831e+02 -9.90493e+01 0.00000e+00 Step Time 125000 250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72299e+03 4.32809e+03 2.88598e+03 2.76399e+02 -8.72793e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46535e+03 1.31499e+04 7.38263e+04 -6.19670e+05 1.84895e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.96604e+02 -5.20542e+05 1.00014e+05 -4.20529e+05 -4.20158e+05 Temperature Pressure (bar) Constr. rmsd 2.98965e+02 -1.61053e+01 0.00000e+00 Step Time 125500 251.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60797e+03 4.47634e+03 2.84431e+03 2.38921e+02 -8.50433e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41448e+03 1.30161e+04 7.39952e+04 -6.20088e+05 1.94816e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.12505e+02 -5.20884e+05 1.00413e+05 -4.20471e+05 -4.20172e+05 Temperature Pressure (bar) Constr. rmsd 3.00159e+02 -7.97156e+01 0.00000e+00 Step Time 126000 252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75380e+03 4.46786e+03 2.93511e+03 2.61528e+02 -8.61517e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42857e+03 1.29377e+04 7.44482e+04 -6.20296e+05 1.87393e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.87158e+02 -5.20564e+05 9.99504e+04 -4.20614e+05 -4.20032e+05 Temperature Pressure (bar) Constr. rmsd 2.98777e+02 3.39951e+01 0.00000e+00 Step Time 126500 253.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61288e+03 4.35524e+03 2.87261e+03 2.65668e+02 -8.74996e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47654e+03 1.30676e+04 7.47469e+04 -6.20992e+05 1.90401e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.83841e+02 -5.21081e+05 1.00048e+05 -4.21034e+05 -4.20082e+05 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 -5.25467e-01 0.00000e+00 Step Time 127000 254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58534e+03 4.50328e+03 2.92169e+03 2.72404e+02 -9.01732e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47533e+03 1.29739e+04 7.35658e+04 -6.20520e+05 1.86621e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.96225e+02 -5.21762e+05 1.00060e+05 -4.21702e+05 -4.20129e+05 Temperature Pressure (bar) Constr. rmsd 2.99104e+02 -6.81763e+01 0.00000e+00 Step Time 127500 255.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60481e+03 4.34633e+03 2.86134e+03 3.44642e+02 -8.67289e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43673e+03 1.28225e+04 7.32807e+04 -6.19809e+05 1.98237e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.78387e+02 -5.21519e+05 1.00624e+05 -4.20895e+05 -4.20139e+05 Temperature Pressure (bar) Constr. rmsd 3.00790e+02 -1.96867e+02 0.00000e+00 Step Time 128000 256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62823e+03 4.43657e+03 2.80970e+03 2.29984e+02 -8.98933e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49807e+03 1.28469e+04 7.39751e+04 -6.20457e+05 1.87286e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.65041e+02 -5.21593e+05 9.99525e+04 -4.21641e+05 -4.20204e+05 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 2.79692e+00 0.00000e+00 Step Time 128500 257.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55564e+03 4.29268e+03 2.86196e+03 3.02877e+02 -9.01489e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46064e+03 1.30576e+04 7.41535e+04 -6.20172e+05 1.92338e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.03048e+02 -5.20962e+05 1.00304e+05 -4.20658e+05 -4.20142e+05 Temperature Pressure (bar) Constr. rmsd 2.99832e+02 9.88513e+01 0.00000e+00 Step Time 129000 258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58047e+03 4.50896e+03 2.79216e+03 2.55242e+02 -7.98282e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45746e+03 1.29345e+04 7.35964e+04 -6.19461e+05 1.90717e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.85893e+02 -5.20741e+05 9.94858e+04 -4.21255e+05 -4.20193e+05 Temperature Pressure (bar) Constr. rmsd 2.97388e+02 -9.34071e+01 0.00000e+00 Step Time 129500 259.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61600e+03 4.34243e+03 2.90760e+03 2.81544e+02 -8.64247e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42231e+03 1.31211e+04 7.40372e+04 -6.21053e+05 1.87551e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.21078e+02 -5.21793e+05 1.00715e+05 -4.21078e+05 -4.20129e+05 Temperature Pressure (bar) Constr. rmsd 3.01061e+02 -1.93538e+02 0.00000e+00 Step Time 130000 260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57689e+03 4.44381e+03 2.94059e+03 2.67142e+02 -8.84389e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48682e+03 1.29762e+04 7.34177e+04 -6.19678e+05 1.88239e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.29289e+02 -5.21042e+05 9.95365e+04 -4.21505e+05 -4.20164e+05 Temperature Pressure (bar) Constr. rmsd 2.97539e+02 -1.04080e+02 0.00000e+00 Step Time 130500 261.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58481e+03 4.54620e+03 2.86987e+03 2.63926e+02 -8.92193e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44733e+03 1.29211e+04 7.31438e+04 -6.18658e+05 1.79067e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.69769e+02 -5.20513e+05 9.96524e+04 -4.20861e+05 -4.20188e+05 Temperature Pressure (bar) Constr. rmsd 2.97886e+02 -3.55867e+01 0.00000e+00 Step Time 131000 262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65752e+03 4.51492e+03 2.84057e+03 2.41411e+02 -9.10285e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44393e+03 1.28416e+04 7.50831e+04 -6.21349e+05 1.83872e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.73144e+02 -5.21325e+05 9.97999e+04 -4.21525e+05 -4.20154e+05 Temperature Pressure (bar) Constr. rmsd 2.98327e+02 5.53903e+01 0.00000e+00 Step Time 131500 263.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57118e+03 4.55817e+03 2.79130e+03 2.55700e+02 -8.89053e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48409e+03 1.30108e+04 7.40279e+04 -6.19677e+05 1.81113e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.17766e+02 -5.20538e+05 9.98115e+04 -4.20727e+05 -4.20124e+05 Temperature Pressure (bar) Constr. rmsd 2.98361e+02 6.84202e+00 0.00000e+00 Step Time 132000 264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53611e+03 4.46544e+03 2.95020e+03 2.59968e+02 -8.71603e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45612e+03 1.31584e+04 7.46843e+04 -6.21531e+05 1.85132e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.49649e+02 -5.21491e+05 1.00386e+05 -4.21105e+05 -4.20073e+05 Temperature Pressure (bar) Constr. rmsd 3.00079e+02 4.01679e+01 0.00000e+00 Step Time 132500 265.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65995e+03 4.54609e+03 2.85053e+03 2.93998e+02 -8.78710e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44892e+03 1.29235e+04 7.28952e+04 -6.19483e+05 1.84466e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.81994e+02 -5.21417e+05 9.99735e+04 -4.21443e+05 -4.20188e+05 Temperature Pressure (bar) Constr. rmsd 2.98845e+02 -2.52361e+02 0.00000e+00 Step Time 133000 266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59145e+03 4.47586e+03 3.04425e+03 2.92291e+02 -9.22313e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43311e+03 1.30057e+04 7.35495e+04 -6.20434e+05 1.85776e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.12967e+02 -5.21593e+05 9.97544e+04 -4.21839e+05 -4.20161e+05 Temperature Pressure (bar) Constr. rmsd 2.98191e+02 -1.14052e+02 0.00000e+00 Step Time 133500 267.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60060e+03 4.47965e+03 2.91535e+03 3.04180e+02 -8.63188e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49203e+03 1.29748e+04 7.37557e+04 -6.20753e+05 1.82307e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82663e+02 -5.21788e+05 9.97710e+04 -4.22017e+05 -4.20193e+05 Temperature Pressure (bar) Constr. rmsd 2.98240e+02 -1.73941e+01 0.00000e+00 Step Time 134000 268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54416e+03 4.36342e+03 2.91332e+03 2.40621e+02 -8.75299e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51646e+03 1.29967e+04 7.31158e+04 -6.19585e+05 1.85948e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.70112e+02 -5.21340e+05 1.00184e+05 -4.21156e+05 -4.20182e+05 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 -2.71773e+02 0.00000e+00 Step Time 134500 269.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68596e+03 4.46060e+03 2.89833e+03 2.88875e+02 -8.57428e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48385e+03 1.31081e+04 7.39701e+04 -6.20280e+05 1.88252e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.08506e+02 -5.20850e+05 1.00151e+05 -4.20699e+05 -4.20222e+05 Temperature Pressure (bar) Constr. rmsd 2.99377e+02 6.96203e+01 0.00000e+00 Step Time 135000 270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62937e+03 4.43156e+03 2.89090e+03 3.36042e+02 -8.88072e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44891e+03 1.30037e+04 7.51708e+04 -6.21687e+05 1.87565e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.63734e+02 -5.21324e+05 1.00566e+05 -4.20758e+05 -4.20413e+05 Temperature Pressure (bar) Constr. rmsd 3.00618e+02 -4.41451e+01 0.00000e+00 Step Time 135500 271.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65614e+03 4.62510e+03 2.91065e+03 2.39121e+02 -8.91854e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48967e+03 1.28540e+04 7.47145e+04 -6.21063e+05 1.87626e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.63316e+02 -5.21126e+05 9.93311e+04 -4.21795e+05 -4.20211e+05 Temperature Pressure (bar) Constr. rmsd 2.96925e+02 6.73095e+00 0.00000e+00 Step Time 136000 272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66362e+03 4.42798e+03 2.90562e+03 2.44210e+02 -8.68559e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45511e+03 1.29528e+04 7.42796e+04 -6.21150e+05 1.93705e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.88367e+02 -5.21665e+05 9.89362e+04 -4.22729e+05 -4.20217e+05 Temperature Pressure (bar) Constr. rmsd 2.95745e+02 -3.85344e+01 0.00000e+00 Step Time 136500 273.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66332e+03 4.66774e+03 2.93461e+03 2.61541e+02 -9.07457e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47774e+03 1.28337e+04 7.33771e+04 -6.21005e+05 1.86386e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.49062e+02 -5.22384e+05 9.88571e+04 -4.23527e+05 -4.20247e+05 Temperature Pressure (bar) Constr. rmsd 2.95508e+02 -2.09053e+02 0.00000e+00 Step Time 137000 274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66024e+03 4.44254e+03 2.90355e+03 2.89897e+02 -8.72378e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45870e+03 1.30957e+04 7.48575e+04 -6.23628e+05 1.91731e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.08167e+02 -5.23367e+05 9.99549e+04 -4.23412e+05 -4.20184e+05 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 -2.06839e+02 0.00000e+00 Step Time 137500 275.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64342e+03 4.50009e+03 2.90148e+03 2.98945e+02 -8.90900e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41303e+03 1.27661e+04 7.41728e+04 -6.21767e+05 1.84761e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.36005e+02 -5.22579e+05 9.98819e+04 -4.22697e+05 -4.20118e+05 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 1.25181e+01 0.00000e+00 Step Time 138000 276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68328e+03 4.29160e+03 2.84025e+03 2.63030e+02 -8.31671e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47058e+03 1.28505e+04 7.41240e+04 -6.21492e+05 1.84894e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.94657e+02 -5.22456e+05 9.92988e+04 -4.23158e+05 -4.20137e+05 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 -7.02783e+00 0.00000e+00 Step Time 138500 277.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62399e+03 4.45256e+03 2.92625e+03 2.42262e+02 -8.51298e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42004e+03 1.29526e+04 7.47374e+04 -6.22061e+05 1.88416e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.07911e+02 -5.22165e+05 9.91616e+04 -4.23003e+05 -4.20153e+05 Temperature Pressure (bar) Constr. rmsd 2.96419e+02 -1.70175e+01 0.00000e+00 Step Time 139000 278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67528e+03 4.57180e+03 2.91028e+03 3.07367e+02 -8.91565e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47645e+03 1.28504e+04 7.37577e+04 -6.21208e+05 1.88471e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.89323e+02 -5.22176e+05 1.00111e+05 -4.22066e+05 -4.20201e+05 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 -9.72876e+01 0.00000e+00 Step Time 139500 279.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62808e+03 4.62887e+03 2.84801e+03 2.47854e+02 -8.57140e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38824e+03 1.29679e+04 7.47713e+04 -6.22375e+05 1.88260e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.91440e+02 -5.22378e+05 9.94032e+04 -4.22975e+05 -4.20132e+05 Temperature Pressure (bar) Constr. rmsd 2.97141e+02 -8.70996e+01 0.00000e+00 Step Time 140000 280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64621e+03 4.46902e+03 2.86434e+03 2.86250e+02 -8.49337e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50983e+03 1.29758e+04 7.40314e+04 -6.21220e+05 1.88530e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.08192e+02 -5.21893e+05 9.96469e+04 -4.22246e+05 -4.19938e+05 Temperature Pressure (bar) Constr. rmsd 2.97869e+02 -4.06625e+01 0.00000e+00 Step Time 140500 281.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53519e+03 4.47636e+03 2.94158e+03 2.51964e+02 -9.15961e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47504e+03 1.28879e+04 7.43804e+04 -6.21088e+05 1.85656e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.87291e+02 -5.21712e+05 9.97016e+04 -4.22010e+05 -4.19918e+05 Temperature Pressure (bar) Constr. rmsd 2.98033e+02 1.32467e+02 0.00000e+00 Step Time 141000 282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60000e+03 4.24575e+03 2.79264e+03 2.38692e+02 -8.64457e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50580e+03 1.30713e+04 7.52149e+04 -6.22976e+05 1.89035e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.44979e+02 -5.22736e+05 1.00544e+05 -4.22192e+05 -4.19855e+05 Temperature Pressure (bar) Constr. rmsd 3.00550e+02 1.38629e+02 0.00000e+00 Step Time 141500 283.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57321e+03 4.36665e+03 2.80264e+03 3.02266e+02 -8.81214e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48196e+03 1.32737e+04 7.46792e+04 -6.22129e+05 1.91023e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.43714e+02 -5.22077e+05 9.96729e+04 -4.22404e+05 -4.19820e+05 Temperature Pressure (bar) Constr. rmsd 2.97947e+02 6.95633e+01 0.00000e+00 Step Time 142000 284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59609e+03 4.43542e+03 2.90577e+03 2.81450e+02 -8.51857e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45141e+03 1.29606e+04 7.46219e+04 -6.21526e+05 1.89408e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.47504e+02 -5.21684e+05 9.96150e+04 -4.22069e+05 -4.19974e+05 Temperature Pressure (bar) Constr. rmsd 2.97774e+02 -7.66972e-01 0.00000e+00 Step Time 142500 285.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66543e+03 4.30632e+03 2.99092e+03 3.22273e+02 -8.83463e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47802e+03 1.28670e+04 7.43293e+04 -6.21453e+05 1.86794e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.01970e+02 -5.22007e+05 9.99750e+04 -4.22032e+05 -4.19848e+05 Temperature Pressure (bar) Constr. rmsd 2.98850e+02 -4.58492e+00 0.00000e+00 Step Time 143000 286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62044e+03 4.43883e+03 2.84645e+03 3.20261e+02 -8.71089e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.53592e+03 1.29639e+04 7.33937e+04 -6.19528e+05 1.92567e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.93786e+02 -5.20860e+05 9.88438e+04 -4.22017e+05 -4.19904e+05 Temperature Pressure (bar) Constr. rmsd 2.95468e+02 -7.42505e+01 0.00000e+00 Step Time 143500 287.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.48287e+03 4.36866e+03 2.87272e+03 3.26238e+02 -9.05172e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50281e+03 1.31831e+04 7.51153e+04 -6.23527e+05 1.89756e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.65148e+02 -5.23118e+05 9.99119e+04 -4.23206e+05 -4.19991e+05 Temperature Pressure (bar) Constr. rmsd 2.98661e+02 7.81264e+01 0.00000e+00 Step Time 144000 288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64572e+03 4.37658e+03 2.94382e+03 2.54548e+02 -9.12831e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45049e+03 1.31296e+04 7.45709e+04 -6.23642e+05 1.91656e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.72169e+02 -5.23795e+05 1.00218e+05 -4.23577e+05 -4.19981e+05 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -1.73830e+02 0.00000e+00 Step Time 144500 289.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.78308e+03 4.42845e+03 2.80824e+03 2.62059e+02 -9.22665e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40571e+03 1.29598e+04 7.51886e+04 -6.23532e+05 1.78365e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.09232e+02 -5.23326e+05 9.97214e+04 -4.23605e+05 -4.19891e+05 Temperature Pressure (bar) Constr. rmsd 2.98092e+02 -1.08912e+01 0.00000e+00 Step Time 145000 290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57549e+03 4.45503e+03 2.83446e+03 2.93184e+02 -8.81123e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49276e+03 1.28209e+04 7.50795e+04 -6.22246e+05 1.87748e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.76914e+02 -5.22221e+05 9.93553e+04 -4.22866e+05 -4.19909e+05 Temperature Pressure (bar) Constr. rmsd 2.96998e+02 3.25477e+01 0.00000e+00 Step Time 145500 291.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58854e+03 4.46778e+03 2.82901e+03 3.10854e+02 -8.86780e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43440e+03 1.27774e+04 7.44075e+04 -6.21538e+05 1.89421e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.05972e+02 -5.22209e+05 9.93384e+04 -4.22870e+05 -4.19677e+05 Temperature Pressure (bar) Constr. rmsd 2.96947e+02 7.96189e+01 0.00000e+00 Step Time 146000 292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55528e+03 4.24447e+03 2.79098e+03 2.85036e+02 -8.42169e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49489e+03 1.30707e+04 7.46918e+04 -6.22020e+05 1.81023e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.96829e+02 -5.22422e+05 9.90397e+04 -4.23382e+05 -4.19726e+05 Temperature Pressure (bar) Constr. rmsd 2.96054e+02 1.79427e+02 0.00000e+00 Step Time 146500 293.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66038e+03 4.30783e+03 2.90126e+03 2.57144e+02 -8.93090e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44857e+03 1.28688e+04 7.40001e+04 -6.22159e+05 1.86721e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.74352e+02 -5.23266e+05 9.95412e+04 -4.23725e+05 -4.19752e+05 Temperature Pressure (bar) Constr. rmsd 2.97553e+02 -3.05769e+01 0.00000e+00 Step Time 147000 294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60656e+03 4.37763e+03 2.85465e+03 2.71996e+02 -8.61739e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45589e+03 1.30505e+04 7.39280e+04 -6.21191e+05 1.91904e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.30693e+02 -5.22058e+05 9.93807e+04 -4.22677e+05 -4.19963e+05 Temperature Pressure (bar) Constr. rmsd 2.97073e+02 -9.79448e+01 0.00000e+00 Step Time 147500 295.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58839e+03 4.33077e+03 2.81664e+03 2.72759e+02 -8.68729e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46089e+03 1.31521e+04 7.53635e+04 -6.22792e+05 1.92960e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.20717e+02 -5.22225e+05 9.88084e+04 -4.23417e+05 -4.20018e+05 Temperature Pressure (bar) Constr. rmsd 2.95363e+02 1.02982e+02 0.00000e+00 Step Time 148000 296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63133e+03 4.44399e+03 2.89243e+03 2.94018e+02 -8.87038e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49779e+03 1.29293e+04 7.32394e+04 -6.20936e+05 1.91145e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.80902e+02 -5.22502e+05 9.97031e+04 -4.22799e+05 -4.19943e+05 Temperature Pressure (bar) Constr. rmsd 2.98037e+02 -2.13291e+02 0.00000e+00 Step Time 148500 297.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55953e+03 4.37102e+03 2.85561e+03 3.18511e+02 -8.74626e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39830e+03 1.29265e+04 7.31321e+04 -6.20066e+05 1.87796e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.88620e+02 -5.22013e+05 9.98404e+04 -4.22172e+05 -4.19964e+05 Temperature Pressure (bar) Constr. rmsd 2.98448e+02 -2.01744e+02 0.00000e+00 Step Time 149000 298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57348e+03 4.60539e+03 2.95690e+03 2.81357e+02 -8.78610e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50566e+03 1.27765e+04 7.39311e+04 -6.20967e+05 1.90722e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.33519e+02 -5.21775e+05 9.97059e+04 -4.22069e+05 -4.19934e+05 Temperature Pressure (bar) Constr. rmsd 2.98046e+02 -1.25906e+02 0.00000e+00 Step Time 149500 299.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68828e+03 4.56190e+03 2.84704e+03 2.76815e+02 -8.61595e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43904e+03 1.30435e+04 7.31154e+04 -6.19895e+05 1.85839e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.05559e+02 -5.21421e+05 9.91876e+04 -4.22233e+05 -4.20017e+05 Temperature Pressure (bar) Constr. rmsd 2.96496e+02 -2.19297e+02 0.00000e+00 Step Time 150000 300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61599e+03 4.34766e+03 2.86841e+03 2.72536e+02 -8.51249e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46329e+03 1.30377e+04 7.42885e+04 -6.21670e+05 1.90494e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.83777e+02 -5.22238e+05 1.00101e+05 -4.22137e+05 -4.19926e+05 Temperature Pressure (bar) Constr. rmsd 2.99227e+02 8.21744e+01 0.00000e+00 Step Time 150500 301.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68872e+03 4.47145e+03 2.91481e+03 2.57034e+02 -8.66921e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44175e+03 1.28081e+04 7.54794e+04 -6.22224e+05 1.84462e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.86740e+02 -5.21698e+05 9.97917e+04 -4.21907e+05 -4.20025e+05 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 1.20499e+02 0.00000e+00 Step Time 151000 302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55274e+03 4.37069e+03 2.87292e+03 3.13161e+02 -8.62571e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41661e+03 1.31193e+04 7.32579e+04 -6.19417e+05 1.89376e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.37109e+02 -5.20945e+05 9.97341e+04 -4.21211e+05 -4.20016e+05 Temperature Pressure (bar) Constr. rmsd 2.98130e+02 -2.06762e+02 0.00000e+00 Step Time 151500 303.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59370e+03 4.29758e+03 2.78553e+03 2.62031e+02 -8.61214e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46879e+03 1.31107e+04 7.44214e+04 -6.21730e+05 1.88152e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.50935e+02 -5.22320e+05 1.00317e+05 -4.22002e+05 -4.19999e+05 Temperature Pressure (bar) Constr. rmsd 2.99873e+02 -5.77520e+01 0.00000e+00 Step Time 152000 304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68780e+03 4.33697e+03 2.78880e+03 2.64163e+02 -8.83213e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43274e+03 1.30311e+04 7.58366e+04 -6.23546e+05 1.88332e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.04702e+02 -5.22663e+05 9.92969e+04 -4.23366e+05 -4.19934e+05 Temperature Pressure (bar) Constr. rmsd 2.96823e+02 2.31911e+02 0.00000e+00 Step Time 152500 305.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62139e+03 4.09564e+03 2.91650e+03 2.68618e+02 -8.92885e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47504e+03 1.30062e+04 7.55307e+04 -6.22979e+05 1.79126e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.95343e+02 -5.22671e+05 1.00149e+05 -4.22522e+05 -4.19961e+05 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 4.16432e+01 0.00000e+00 Step Time 153000 306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68503e+03 4.30635e+03 2.89300e+03 2.81842e+02 -9.01530e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44465e+03 1.30499e+04 7.36759e+04 -6.20612e+05 1.88866e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.74942e+02 -5.21813e+05 9.91405e+04 -4.22673e+05 -4.19831e+05 Temperature Pressure (bar) Constr. rmsd 2.96355e+02 -1.45198e+02 0.00000e+00 Step Time 153500 307.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68078e+03 4.41405e+03 2.91057e+03 2.64119e+02 -8.84220e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44634e+03 1.29842e+04 7.59039e+04 -6.22149e+05 1.83407e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.16468e+02 -5.21079e+05 9.95962e+04 -4.21482e+05 -4.19871e+05 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 2.93496e+02 0.00000e+00 Step Time 154000 308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63360e+03 4.17457e+03 2.83564e+03 2.96361e+02 -8.73285e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49577e+03 1.32152e+04 7.51029e+04 -6.22290e+05 1.85622e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.25178e+02 -5.22028e+05 1.00166e+05 -4.21862e+05 -4.19805e+05 Temperature Pressure (bar) Constr. rmsd 2.99422e+02 1.60880e+02 0.00000e+00 Step Time 154500 309.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59975e+03 4.42238e+03 2.82784e+03 2.60997e+02 -8.83053e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45320e+03 1.27699e+04 7.31607e+04 -6.19305e+05 1.87687e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.22543e+02 -5.21294e+05 9.91484e+04 -4.22146e+05 -4.20029e+05 Temperature Pressure (bar) Constr. rmsd 2.96379e+02 -2.35488e+02 0.00000e+00 Step Time 155000 310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66484e+03 4.43910e+03 2.92790e+03 3.23398e+02 -8.84229e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46374e+03 1.29418e+04 7.42908e+04 -6.22015e+05 1.86371e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.16222e+02 -5.22468e+05 9.99717e+04 -4.22496e+05 -4.20097e+05 Temperature Pressure (bar) Constr. rmsd 2.98840e+02 -8.02568e+01 0.00000e+00 Step Time 155500 311.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61783e+03 4.33099e+03 2.87418e+03 3.00211e+02 -8.74373e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42494e+03 1.31483e+04 7.44108e+04 -6.21638e+05 1.94248e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.90695e+02 -5.21972e+05 9.99190e+04 -4.22053e+05 -4.20015e+05 Temperature Pressure (bar) Constr. rmsd 2.98683e+02 -1.23749e+02 0.00000e+00 Step Time 156000 312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67749e+03 4.36308e+03 2.95685e+03 2.81551e+02 -8.77541e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43319e+03 1.29535e+04 7.47917e+04 -6.21596e+05 1.86911e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.04206e+02 -5.21643e+05 9.92087e+04 -4.22434e+05 -4.20015e+05 Temperature Pressure (bar) Constr. rmsd 2.96559e+02 9.64114e+01 0.00000e+00 Step Time 156500 313.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64641e+03 4.48952e+03 2.86116e+03 2.78576e+02 -8.69474e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42478e+03 1.28710e+04 7.44776e+04 -6.21733e+05 1.90371e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.02314e+02 -5.22148e+05 9.98791e+04 -4.22269e+05 -4.19961e+05 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 -4.20598e+01 0.00000e+00 Step Time 157000 314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55347e+03 4.43526e+03 2.90319e+03 2.65599e+02 -8.83044e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.52290e+03 1.30203e+04 7.51675e+04 -6.22254e+05 1.86082e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.45591e+02 -5.21962e+05 9.87157e+04 -4.23246e+05 -4.19962e+05 Temperature Pressure (bar) Constr. rmsd 2.95086e+02 7.73337e+01 0.00000e+00 Step Time 157500 315.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56741e+03 4.59527e+03 2.92603e+03 2.97416e+02 -8.85595e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44564e+03 1.28592e+04 7.46856e+04 -6.22190e+05 1.81179e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.14509e+02 -5.22373e+05 9.91632e+04 -4.23210e+05 -4.19786e+05 Temperature Pressure (bar) Constr. rmsd 2.96423e+02 3.71054e+01 0.00000e+00 Step Time 158000 316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72206e+03 4.17289e+03 2.78673e+03 2.62426e+02 -8.80586e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47712e+03 1.29740e+04 7.38177e+04 -6.21361e+05 1.85548e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.68927e+02 -5.22704e+05 9.97918e+04 -4.22912e+05 -4.19820e+05 Temperature Pressure (bar) Constr. rmsd 2.98302e+02 -5.08254e+01 0.00000e+00 Step Time 158500 317.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57059e+03 4.44453e+03 2.90642e+03 2.90258e+02 -9.25818e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43176e+03 1.31227e+04 7.42676e+04 -6.21188e+05 1.82694e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.58471e+02 -5.21794e+05 9.90765e+04 -4.22718e+05 -4.19766e+05 Temperature Pressure (bar) Constr. rmsd 2.96164e+02 -4.10784e+01 0.00000e+00 Step Time 159000 318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67866e+03 4.43950e+03 2.96756e+03 2.48489e+02 -8.71782e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44007e+03 1.28792e+04 7.39035e+04 -6.20662e+05 1.86600e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.66705e+02 -5.21644e+05 9.97843e+04 -4.21860e+05 -4.19720e+05 Temperature Pressure (bar) Constr. rmsd 2.98280e+02 2.81422e+01 0.00000e+00 Step Time 159500 319.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68403e+03 4.27771e+03 2.86700e+03 2.69825e+02 -8.57408e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45169e+03 1.30386e+04 7.49928e+04 -6.22990e+05 1.87113e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.80594e+02 -5.22915e+05 9.97593e+04 -4.23155e+05 -4.19586e+05 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 1.07849e+02 0.00000e+00 Step Time 160000 320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59435e+03 4.62467e+03 2.94247e+03 2.96762e+02 -8.75926e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42208e+03 1.28711e+04 7.36508e+04 -6.22169e+05 1.86513e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.04766e+02 -5.23273e+05 9.94014e+04 -4.23871e+05 -4.19579e+05 Temperature Pressure (bar) Constr. rmsd 2.97135e+02 -1.94461e+02 0.00000e+00 Step Time 160500 321.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65204e+03 4.28346e+03 2.79940e+03 2.61908e+02 -8.65727e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47753e+03 1.33329e+04 7.58275e+04 -6.23300e+05 1.80404e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.74466e+02 -5.22253e+05 9.92436e+04 -4.23009e+05 -4.19686e+05 Temperature Pressure (bar) Constr. rmsd 2.96664e+02 1.31386e+02 0.00000e+00 Step Time 161000 322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62654e+03 4.60013e+03 2.76363e+03 2.54608e+02 -8.60526e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40795e+03 1.28392e+04 7.50291e+04 -6.22322e+05 1.85079e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.03352e+02 -5.22307e+05 9.98819e+04 -4.22425e+05 -4.19772e+05 Temperature Pressure (bar) Constr. rmsd 2.98572e+02 1.14347e+02 0.00000e+00 Step Time 161500 323.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65370e+03 4.50021e+03 2.94142e+03 2.99124e+02 -8.81038e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45327e+03 1.29015e+04 7.34332e+04 -6.19923e+05 1.88605e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.90424e+02 -5.21245e+05 9.92178e+04 -4.22028e+05 -4.19851e+05 Temperature Pressure (bar) Constr. rmsd 2.96586e+02 -8.40104e+01 0.00000e+00 Step Time 162000 324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61199e+03 4.62036e+03 2.80990e+03 3.04882e+02 -9.16937e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40862e+03 1.30165e+04 7.48175e+04 -6.22205e+05 1.89157e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.32341e+02 -5.22108e+05 1.00216e+05 -4.21892e+05 -4.19774e+05 Temperature Pressure (bar) Constr. rmsd 2.99569e+02 -6.82001e+01 0.00000e+00 Step Time 162500 325.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58668e+03 4.32793e+03 2.86113e+03 3.09549e+02 -8.76605e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48816e+03 1.30137e+04 7.47786e+04 -6.22061e+05 1.86756e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.00087e+02 -5.22204e+05 1.00105e+05 -4.22099e+05 -4.19837e+05 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 2.99215e+00 0.00000e+00 Step Time 163000 326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63112e+03 4.48817e+03 2.91318e+03 3.07898e+02 -8.75033e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47345e+03 1.29913e+04 7.43011e+04 -6.21665e+05 1.88805e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.84902e+02 -5.22061e+05 9.91659e+04 -4.22895e+05 -4.19774e+05 Temperature Pressure (bar) Constr. rmsd 2.96431e+02 -5.61589e+01 0.00000e+00 Step Time 163500 327.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71921e+03 4.46480e+03 2.78915e+03 2.62038e+02 -9.11878e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46586e+03 1.28432e+04 7.33246e+04 -6.20005e+05 1.90769e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.74308e+02 -5.21666e+05 9.93712e+04 -4.22295e+05 -4.19823e+05 Temperature Pressure (bar) Constr. rmsd 2.97045e+02 -1.72707e+02 0.00000e+00 Step Time 164000 328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59340e+03 4.58076e+03 2.90224e+03 2.79153e+02 -8.91168e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50354e+03 1.30372e+04 7.44970e+04 -6.21674e+05 1.86914e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.39872e+02 -5.21863e+05 9.94943e+04 -4.22369e+05 -4.19777e+05 Temperature Pressure (bar) Constr. rmsd 2.97413e+02 -2.53531e+01 0.00000e+00 Step Time 164500 329.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65703e+03 4.65054e+03 2.79211e+03 2.68099e+02 -8.54755e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48332e+03 1.28502e+04 7.56724e+04 -6.22900e+05 1.86051e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.17758e+02 -5.22003e+05 9.95919e+04 -4.22411e+05 -4.19675e+05 Temperature Pressure (bar) Constr. rmsd 2.97705e+02 1.99887e+02 0.00000e+00 Step Time 165000 330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59522e+03 4.59918e+03 2.83526e+03 2.61034e+02 -8.60807e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40655e+03 1.29612e+04 7.41476e+04 -6.22383e+05 1.86826e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.96371e+02 -5.23073e+05 9.98377e+04 -4.23235e+05 -4.19708e+05 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 -1.66380e+02 0.00000e+00 Step Time 165500 331.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.46693e+03 4.41676e+03 2.85132e+03 2.89828e+02 -9.09417e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45660e+03 1.29846e+04 7.40782e+04 -6.21678e+05 1.85384e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.25826e+02 -5.22663e+05 9.99045e+04 -4.22759e+05 -4.19704e+05 Temperature Pressure (bar) Constr. rmsd 2.98639e+02 -4.57221e+01 0.00000e+00 Step Time 166000 332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63050e+03 4.40559e+03 2.87282e+03 3.06590e+02 -8.89636e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51855e+03 1.29986e+04 7.48795e+04 -6.22298e+05 1.81493e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.10638e+02 -5.22250e+05 9.99642e+04 -4.22286e+05 -4.19668e+05 Temperature Pressure (bar) Constr. rmsd 2.98818e+02 8.72518e+01 0.00000e+00 Step Time 166500 333.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67623e+03 4.50471e+03 2.86750e+03 3.00653e+02 -8.60082e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44292e+03 1.31888e+04 7.45465e+04 -6.21280e+05 1.80305e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.51020e+02 -5.21359e+05 1.00096e+05 -4.21263e+05 -4.19706e+05 Temperature Pressure (bar) Constr. rmsd 2.99211e+02 -1.09416e+01 0.00000e+00 Step Time 167000 334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58901e+03 4.57829e+03 2.86073e+03 2.76383e+02 -8.29570e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43008e+03 1.31801e+04 7.51438e+04 -6.22262e+05 1.91000e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.66814e+02 -5.21657e+05 9.98315e+04 -4.21825e+05 -4.19647e+05 Temperature Pressure (bar) Constr. rmsd 2.98421e+02 1.32194e+02 0.00000e+00 Step Time 167500 335.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58111e+03 4.39895e+03 2.92225e+03 2.58230e+02 -9.04733e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45000e+03 1.29655e+04 7.52730e+04 -6.22236e+05 1.83866e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.75265e+02 -5.21978e+05 9.97097e+04 -4.22268e+05 -4.19802e+05 Temperature Pressure (bar) Constr. rmsd 2.98057e+02 7.66998e+01 0.00000e+00 Step Time 168000 336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.46713e+03 4.41314e+03 2.83019e+03 3.03652e+02 -8.79273e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43853e+03 1.31362e+04 7.42192e+04 -6.21411e+05 1.85087e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.15182e+02 -5.22116e+05 1.00407e+05 -4.21710e+05 -4.19703e+05 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -5.80562e+00 0.00000e+00 Step Time 168500 337.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55479e+03 4.44333e+03 2.90042e+03 3.27139e+02 -8.94355e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46604e+03 1.30714e+04 7.49855e+04 -6.22158e+05 1.82564e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.26401e+02 -5.21952e+05 1.00226e+05 -4.21725e+05 -4.19814e+05 Temperature Pressure (bar) Constr. rmsd 2.99601e+02 7.17313e+01 0.00000e+00 Step Time 169000 338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55744e+03 4.54306e+03 2.84808e+03 2.55973e+02 -8.92861e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46927e+03 1.29291e+04 7.47250e+04 -6.21407e+05 1.86404e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.80175e+02 -5.21628e+05 9.97342e+04 -4.21894e+05 -4.19740e+05 Temperature Pressure (bar) Constr. rmsd 2.98130e+02 5.29841e+01 0.00000e+00 Step Time 169500 339.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54761e+03 4.43085e+03 2.85281e+03 3.02574e+02 -8.99005e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46810e+03 1.29587e+04 7.47210e+04 -6.21667e+05 1.81476e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.28419e+02 -5.21941e+05 9.91530e+04 -4.22788e+05 -4.19742e+05 Temperature Pressure (bar) Constr. rmsd 2.96393e+02 -2.59771e+01 0.00000e+00 Step Time 170000 340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68981e+03 4.46111e+03 2.83420e+03 3.16788e+02 -8.94634e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43845e+03 1.30038e+04 7.40498e+04 -6.21231e+05 1.91331e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.66971e+02 -5.21952e+05 1.00363e+05 -4.21588e+05 -4.19675e+05 Temperature Pressure (bar) Constr. rmsd 3.00011e+02 -1.10585e+02 0.00000e+00 Step Time 170500 341.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66761e+03 4.55161e+03 2.85520e+03 2.82180e+02 -8.86131e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47885e+03 1.29257e+04 7.44890e+04 -6.21289e+05 1.87923e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.80170e+02 -5.21565e+05 9.97997e+04 -4.21766e+05 -4.19747e+05 Temperature Pressure (bar) Constr. rmsd 2.98326e+02 6.81168e+01 0.00000e+00 Step Time 171000 342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59910e+03 4.56777e+03 2.90369e+03 2.58995e+02 -8.39550e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35249e+03 1.30028e+04 7.52600e+04 -6.23823e+05 1.83506e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.59662e+02 -5.23423e+05 1.00057e+05 -4.23366e+05 -4.19711e+05 Temperature Pressure (bar) Constr. rmsd 2.99094e+02 5.61452e+01 0.00000e+00 Step Time 171500 343.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60015e+03 4.28747e+03 2.89759e+03 2.91146e+02 -8.95693e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46243e+03 1.29599e+04 7.46439e+04 -6.21816e+05 1.84016e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.17214e+02 -5.22211e+05 9.95818e+04 -4.22630e+05 -4.19720e+05 Temperature Pressure (bar) Constr. rmsd 2.97675e+02 -3.86285e+00 0.00000e+00 Step Time 172000 344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68606e+03 4.45789e+03 2.92658e+03 3.15913e+02 -9.16931e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41012e+03 1.30512e+04 7.55684e+04 -6.22904e+05 1.79198e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.75179e+02 -5.22138e+05 9.96492e+04 -4.22488e+05 -4.19860e+05 Temperature Pressure (bar) Constr. rmsd 2.97876e+02 1.13088e+02 0.00000e+00 Step Time 172500 345.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71795e+03 4.39520e+03 2.80692e+03 2.91821e+02 -8.75011e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45841e+03 1.29235e+04 7.44709e+04 -6.21452e+05 1.86286e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.70083e+02 -5.21929e+05 9.94762e+04 -4.22453e+05 -4.19809e+05 Temperature Pressure (bar) Constr. rmsd 2.97359e+02 -3.39448e+01 0.00000e+00 Step Time 173000 346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71315e+03 4.23279e+03 2.89416e+03 2.79070e+02 -8.77316e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47710e+03 1.28777e+04 7.37279e+04 -6.21484e+05 1.86838e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.98282e+02 -5.22793e+05 1.00456e+05 -4.22337e+05 -4.19630e+05 Temperature Pressure (bar) Constr. rmsd 3.00287e+02 -1.07221e+02 0.00000e+00 Step Time 173500 347.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55292e+03 4.44341e+03 2.78992e+03 2.75518e+02 -9.06069e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50347e+03 1.32096e+04 7.49762e+04 -6.23483e+05 1.85860e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.72766e+02 -5.23307e+05 9.96341e+04 -4.23673e+05 -4.19556e+05 Temperature Pressure (bar) Constr. rmsd 2.97831e+02 8.62322e+01 0.00000e+00 Step Time 174000 348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.49843e+03 4.51490e+03 2.80279e+03 2.98861e+02 -8.83470e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43855e+03 1.29631e+04 7.57726e+04 -6.24021e+05 1.92768e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.96637e+02 -5.23191e+05 9.89275e+04 -4.24264e+05 -4.19615e+05 Temperature Pressure (bar) Constr. rmsd 2.95719e+02 1.15501e+02 0.00000e+00 Step Time 174500 349.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71819e+03 4.35702e+03 2.84777e+03 2.74729e+02 -8.64173e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40803e+03 1.30394e+04 7.36500e+04 -6.21382e+05 1.78368e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.98928e+02 -5.22668e+05 9.95532e+04 -4.23115e+05 -4.19593e+05 Temperature Pressure (bar) Constr. rmsd 2.97589e+02 -2.94979e+02 0.00000e+00 Step Time 175000 350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65360e+03 4.63202e+03 2.88452e+03 2.88474e+02 -9.18394e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43247e+03 1.28872e+04 7.44927e+04 -6.22359e+05 1.84653e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.63694e+02 -5.22696e+05 9.90523e+04 -4.23644e+05 -4.19634e+05 Temperature Pressure (bar) Constr. rmsd 2.96092e+02 5.35234e+00 0.00000e+00 Step Time 175500 351.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67674e+03 4.43381e+03 2.91482e+03 2.84658e+02 -9.00060e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44104e+03 1.29256e+04 7.55285e+04 -6.23769e+05 1.84884e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.84265e+02 -5.23131e+05 9.94369e+04 -4.23694e+05 -4.19598e+05 Temperature Pressure (bar) Constr. rmsd 2.97241e+02 8.49708e+01 0.00000e+00 Step Time 176000 352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64770e+03 4.41728e+03 2.87502e+03 2.42568e+02 -8.92159e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50252e+03 1.31189e+04 7.47350e+04 -6.22629e+05 1.80481e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.23878e+02 -5.22654e+05 9.90361e+04 -4.23618e+05 -4.19625e+05 Temperature Pressure (bar) Constr. rmsd 2.96043e+02 2.32629e+01 0.00000e+00 Step Time 176500 353.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58067e+03 4.51561e+03 2.91848e+03 2.73254e+02 -8.68067e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43058e+03 1.28183e+04 7.42701e+04 -6.22965e+05 1.83637e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.70864e+02 -5.23719e+05 9.96605e+04 -4.24059e+05 -4.19735e+05 Temperature Pressure (bar) Constr. rmsd 2.97910e+02 -1.58400e+02 0.00000e+00 Step Time 177000 354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60669e+03 4.35131e+03 2.86452e+03 2.81458e+02 -8.19473e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42080e+03 1.28911e+04 7.36297e+04 -6.21232e+05 1.87269e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.71908e+02 -5.22661e+05 9.91920e+04 -4.23469e+05 -4.19882e+05 Temperature Pressure (bar) Constr. rmsd 2.96509e+02 -2.20204e+02 0.00000e+00 Step Time 177500 355.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72822e+03 4.28324e+03 2.90874e+03 2.99943e+02 -8.90701e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46148e+03 1.29710e+04 7.41491e+04 -6.22152e+05 1.80295e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.64242e+02 -5.22974e+05 9.94324e+04 -4.23541e+05 -4.19877e+05 Temperature Pressure (bar) Constr. rmsd 2.97228e+02 -2.51564e+02 0.00000e+00 Step Time 178000 356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62766e+03 4.24555e+03 2.86752e+03 2.95895e+02 -8.61572e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51085e+03 1.32103e+04 7.48225e+04 -6.22655e+05 1.84637e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.20118e+02 -5.22570e+05 1.00602e+05 -4.21968e+05 -4.19684e+05 Temperature Pressure (bar) Constr. rmsd 3.00724e+02 4.99806e+01 0.00000e+00 Step Time 178500 357.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53844e+03 4.45110e+03 2.86958e+03 2.68436e+02 -8.83910e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44699e+03 1.31001e+04 7.54248e+04 -6.23467e+05 1.91865e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.18321e+02 -5.22815e+05 1.00459e+05 -4.22356e+05 -4.19750e+05 Temperature Pressure (bar) Constr. rmsd 3.00296e+02 7.54017e+01 0.00000e+00 Step Time 179000 358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.50392e+03 4.28275e+03 2.85518e+03 2.47851e+02 -8.76401e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46294e+03 1.30940e+04 7.46451e+04 -6.21732e+05 1.93527e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.02895e+02 -5.22079e+05 1.00132e+05 -4.21947e+05 -4.19649e+05 Temperature Pressure (bar) Constr. rmsd 2.99318e+02 9.85805e+01 0.00000e+00 Step Time 179500 359.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55045e+03 4.42172e+03 2.78332e+03 2.89359e+02 -8.74383e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50140e+03 1.29312e+04 7.39867e+04 -6.21183e+05 1.89418e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.91867e+02 -5.22208e+05 1.00004e+05 -4.22203e+05 -4.19606e+05 Temperature Pressure (bar) Constr. rmsd 2.98937e+02 -8.07727e+01 0.00000e+00 Step Time 180000 360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73400e+03 4.38927e+03 2.87918e+03 2.91979e+02 -8.73834e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41394e+03 1.29674e+04 7.49847e+04 -6.22790e+05 1.85688e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.00696e+02 -5.22646e+05 9.93859e+04 -4.23260e+05 -4.19593e+05 Temperature Pressure (bar) Constr. rmsd 2.97089e+02 -3.27883e+00 0.00000e+00 Step Time 180500 361.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52476e+03 4.28594e+03 2.86148e+03 3.11780e+02 -8.96828e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44095e+03 1.32141e+04 7.45654e+04 -6.21883e+05 1.86206e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.43893e+02 -5.22169e+05 9.86635e+04 -4.23506e+05 -4.19606e+05 Temperature Pressure (bar) Constr. rmsd 2.94930e+02 1.50984e+01 0.00000e+00 Step Time 181000 362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57141e+03 4.50778e+03 2.86218e+03 2.82851e+02 -8.56485e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44948e+03 1.28875e+04 7.64016e+04 -6.23982e+05 1.93950e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.11465e+02 -5.22425e+05 1.00102e+05 -4.22323e+05 -4.19610e+05 Temperature Pressure (bar) Constr. rmsd 2.99230e+02 2.63860e+02 0.00000e+00 Step Time 181500 363.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60557e+03 4.35404e+03 2.94808e+03 2.66650e+02 -8.65221e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46618e+03 1.30063e+04 7.38864e+04 -6.22160e+05 1.85021e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.11880e+02 -5.23130e+05 9.96199e+04 -4.23510e+05 -4.19663e+05 Temperature Pressure (bar) Constr. rmsd 2.97789e+02 -3.56621e+01 0.00000e+00 Step Time 182000 364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56271e+03 4.33993e+03 2.83615e+03 2.73150e+02 -8.75215e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47453e+03 1.30539e+04 7.56133e+04 -6.23662e+05 1.86779e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.15835e+02 -5.23000e+05 9.91770e+04 -4.23823e+05 -4.19740e+05 Temperature Pressure (bar) Constr. rmsd 2.96464e+02 1.42488e+02 0.00000e+00 Step Time 182500 365.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62994e+03 4.35868e+03 2.85678e+03 3.03064e+02 -8.84634e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44543e+03 1.29457e+04 7.54149e+04 -6.23612e+05 1.86393e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.64986e+02 -5.23213e+05 9.93248e+04 -4.23888e+05 -4.19620e+05 Temperature Pressure (bar) Constr. rmsd 2.96906e+02 -6.70888e+01 0.00000e+00 Step Time 183000 366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62271e+03 4.41509e+03 2.78870e+03 3.12107e+02 -9.01363e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46553e+03 1.28155e+04 7.51989e+04 -6.22792e+05 1.80812e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.85126e+02 -5.22781e+05 9.91064e+04 -4.23675e+05 -4.19715e+05 Temperature Pressure (bar) Constr. rmsd 2.96253e+02 1.20312e+02 0.00000e+00 Step Time 183500 367.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61235e+03 4.39049e+03 2.87971e+03 2.48771e+02 -9.05813e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46398e+03 1.30391e+04 7.39914e+04 -6.20583e+05 1.86834e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.54828e+02 -5.21540e+05 9.87170e+04 -4.22823e+05 -4.19824e+05 Temperature Pressure (bar) Constr. rmsd 2.95089e+02 -8.52515e+01 0.00000e+00 Step Time 184000 368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58240e+03 4.49353e+03 2.88950e+03 2.47118e+02 -8.92044e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45774e+03 1.30263e+04 7.38596e+04 -6.21739e+05 1.87022e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.69267e+02 -5.22735e+05 9.98078e+04 -4.22928e+05 -4.19754e+05 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 -5.64784e+01 0.00000e+00 Step Time 184500 369.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66288e+03 4.39525e+03 2.88714e+03 2.92928e+02 -8.41914e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44445e+03 1.30244e+04 7.36059e+04 -6.20711e+05 1.89719e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.06291e+02 -5.21836e+05 9.93437e+04 -4.22492e+05 -4.19685e+05 Temperature Pressure (bar) Constr. rmsd 2.96963e+02 -2.39424e+02 0.00000e+00 Step Time 185000 370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72506e+03 4.36393e+03 2.85819e+03 2.67093e+02 -8.73015e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44354e+03 1.29184e+04 7.37075e+04 -6.20768e+05 1.80590e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.25064e+02 -5.22027e+05 9.98030e+04 -4.22224e+05 -4.19602e+05 Temperature Pressure (bar) Constr. rmsd 2.98336e+02 -1.08780e+02 0.00000e+00 Step Time 185500 371.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60946e+03 4.49380e+03 2.93486e+03 2.59990e+02 -8.63204e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50803e+03 1.27246e+04 7.41315e+04 -6.20536e+05 1.88952e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.99611e+02 -5.21348e+05 9.98634e+04 -4.21485e+05 -4.19571e+05 Temperature Pressure (bar) Constr. rmsd 2.98516e+02 4.33395e-01 0.00000e+00 Step Time 186000 372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77214e+03 4.33124e+03 2.85298e+03 2.86551e+02 -8.77774e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43205e+03 1.29870e+04 7.53734e+04 -6.22952e+05 1.82036e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.00702e+02 -5.22474e+05 9.96995e+04 -4.22774e+05 -4.19532e+05 Temperature Pressure (bar) Constr. rmsd 2.98026e+02 4.63213e+00 0.00000e+00 Step Time 186500 373.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55121e+03 4.50119e+03 2.84151e+03 2.98363e+02 -8.45893e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47886e+03 1.29781e+04 7.41042e+04 -6.21482e+05 1.86835e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.03828e+02 -5.22203e+05 9.89344e+04 -4.23268e+05 -4.19559e+05 Temperature Pressure (bar) Constr. rmsd 2.95739e+02 3.27924e+01 0.00000e+00 Step Time 187000 374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61130e+03 4.35761e+03 2.82682e+03 2.73304e+02 -8.96523e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46155e+03 1.31038e+04 7.46542e+04 -6.22947e+05 1.88165e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.20125e+02 -5.23153e+05 9.96913e+04 -4.23461e+05 -4.19403e+05 Temperature Pressure (bar) Constr. rmsd 2.98002e+02 1.45598e+02 0.00000e+00 Step Time 187500 375.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65580e+03 4.35266e+03 2.94453e+03 2.68695e+02 -8.99133e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45597e+03 1.32195e+04 7.37321e+04 -6.21590e+05 1.87517e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.06842e+02 -5.22477e+05 9.93678e+04 -4.23110e+05 -4.19574e+05 Temperature Pressure (bar) Constr. rmsd 2.97035e+02 -2.94220e+02 0.00000e+00 Step Time 188000 376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71757e+03 4.40501e+03 2.84355e+03 2.71232e+02 -8.91274e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41819e+03 1.30221e+04 7.55221e+04 -6.23532e+05 1.82891e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.77109e+02 -5.22917e+05 9.99316e+04 -4.22986e+05 -4.19538e+05 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 4.66047e+01 0.00000e+00 Step Time 188500 377.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64426e+03 4.38047e+03 2.84207e+03 2.92984e+02 -8.64452e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48590e+03 1.29684e+04 7.46228e+04 -6.21466e+05 1.84720e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.44607e+02 -5.21702e+05 9.98301e+04 -4.21872e+05 -4.19536e+05 Temperature Pressure (bar) Constr. rmsd 2.98417e+02 5.82016e+01 0.00000e+00 Step Time 189000 378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63962e+03 4.29016e+03 2.81436e+03 2.80590e+02 -8.91080e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49484e+03 1.30862e+04 7.44198e+04 -6.22122e+05 1.89181e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.23768e+02 -5.22572e+05 1.00012e+05 -4.22560e+05 -4.19554e+05 Temperature Pressure (bar) Constr. rmsd 2.98959e+02 -1.07538e+02 0.00000e+00 Step Time 189500 379.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70391e+03 4.34096e+03 2.85083e+03 2.83468e+02 -8.73704e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45279e+03 1.30755e+04 7.43238e+04 -6.21361e+05 1.83453e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.63432e+02 -5.21906e+05 9.89608e+04 -4.22945e+05 -4.19644e+05 Temperature Pressure (bar) Constr. rmsd 2.95818e+02 -8.69946e+01 0.00000e+00 Step Time 190000 380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60162e+03 4.37856e+03 2.88783e+03 3.08865e+02 -8.73056e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46943e+03 1.29131e+04 7.42525e+04 -6.21740e+05 1.85863e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.71219e+02 -5.22471e+05 1.00080e+05 -4.22391e+05 -4.19681e+05 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -1.80578e+01 0.00000e+00 Step Time 190500 381.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70488e+03 4.45681e+03 2.94419e+03 2.75071e+02 -8.69801e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40261e+03 1.28555e+04 7.52711e+04 -6.22434e+05 1.85521e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.13359e+02 -5.22025e+05 1.00215e+05 -4.21811e+05 -4.19671e+05 Temperature Pressure (bar) Constr. rmsd 2.99567e+02 1.03535e+02 0.00000e+00 Step Time 191000 382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70378e+03 4.46486e+03 2.84792e+03 2.29751e+02 -8.98084e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42626e+03 1.29276e+04 7.55453e+04 -6.22749e+05 1.78876e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.14505e+02 -5.22199e+05 9.91349e+04 -4.23064e+05 -4.19623e+05 Temperature Pressure (bar) Constr. rmsd 2.96339e+02 6.57700e+01 0.00000e+00 Step Time 191500 383.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55429e+03 4.35722e+03 2.91970e+03 2.55113e+02 -8.71745e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45327e+03 1.32302e+04 7.50763e+04 -6.23188e+05 1.90723e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.44209e+02 -5.22762e+05 9.92426e+04 -4.23520e+05 -4.19619e+05 Temperature Pressure (bar) Constr. rmsd 2.96661e+02 -2.82082e+01 0.00000e+00 Step Time 192000 384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58300e+03 4.35228e+03 3.01171e+03 2.80746e+02 -8.79614e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50529e+03 1.30276e+04 7.44168e+04 -6.22052e+05 1.82247e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.60493e+02 -5.22471e+05 9.92624e+04 -4.23209e+05 -4.19546e+05 Temperature Pressure (bar) Constr. rmsd 2.96720e+02 -1.65826e+01 0.00000e+00 Step Time 192500 385.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62741e+03 4.48051e+03 2.84078e+03 2.16221e+02 -8.76603e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49895e+03 1.28690e+04 7.39099e+04 -6.21010e+05 1.79604e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.69570e+02 -5.22179e+05 9.93567e+04 -4.22822e+05 -4.19708e+05 Temperature Pressure (bar) Constr. rmsd 2.97002e+02 -1.99280e+02 0.00000e+00 Step Time 193000 386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60543e+03 4.26763e+03 2.94842e+03 3.01367e+02 -8.98925e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50813e+03 1.30381e+04 7.42841e+04 -6.22702e+05 1.89095e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.78704e+02 -5.23279e+05 9.92427e+04 -4.24036e+05 -4.19563e+05 Temperature Pressure (bar) Constr. rmsd 2.96661e+02 -1.40909e+02 0.00000e+00 Step Time 193500 387.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66310e+03 4.56624e+03 2.85861e+03 2.99536e+02 -9.00794e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46759e+03 1.28963e+04 7.47324e+04 -6.23127e+05 1.87638e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.94603e+02 -5.23173e+05 1.00508e+05 -4.22665e+05 -4.19332e+05 Temperature Pressure (bar) Constr. rmsd 3.00444e+02 -6.70839e+00 0.00000e+00 Step Time 194000 388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59814e+03 4.34354e+03 2.92053e+03 3.04858e+02 -8.82637e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47559e+03 1.30896e+04 7.56298e+04 -6.24296e+05 1.85133e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.29150e+02 -5.23436e+05 1.00071e+05 -4.23366e+05 -4.19473e+05 Temperature Pressure (bar) Constr. rmsd 2.99137e+02 1.52329e+02 0.00000e+00 Step Time 194500 389.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60577e+03 4.34306e+03 2.90448e+03 2.76339e+02 -8.90747e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49019e+03 1.31495e+04 7.47435e+04 -6.21525e+05 1.86989e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.78575e+02 -5.21554e+05 9.91924e+04 -4.22362e+05 -4.19523e+05 Temperature Pressure (bar) Constr. rmsd 2.96511e+02 1.26960e+02 0.00000e+00 Step Time 195000 390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60635e+03 4.25995e+03 2.88641e+03 2.30627e+02 -8.66313e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49729e+03 1.29410e+04 7.47740e+04 -6.22763e+05 1.85559e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.83749e+02 -5.23095e+05 1.00008e+05 -4.23087e+05 -4.19501e+05 Temperature Pressure (bar) Constr. rmsd 2.98948e+02 9.04068e+01 0.00000e+00 Step Time 195500 391.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60064e+03 4.43593e+03 2.85148e+03 3.44488e+02 -8.51277e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46481e+03 1.29028e+04 7.31022e+04 -6.20201e+05 1.85605e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.87661e+02 -5.22006e+05 9.84237e+04 -4.23583e+05 -4.19522e+05 Temperature Pressure (bar) Constr. rmsd 2.94213e+02 -2.20168e+02 0.00000e+00 Step Time 196000 392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63307e+03 4.52803e+03 2.81256e+03 2.42833e+02 -8.87740e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49736e+03 1.28339e+04 7.47216e+04 -6.22427e+05 1.85083e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.61898e+02 -5.22733e+05 9.91761e+04 -4.23557e+05 -4.19691e+05 Temperature Pressure (bar) Constr. rmsd 2.96462e+02 6.03612e+00 0.00000e+00 Step Time 196500 393.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64153e+03 4.32360e+03 2.91911e+03 2.75552e+02 -8.91710e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42008e+03 1.30063e+04 7.42694e+04 -6.21606e+05 1.86782e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.16954e+02 -5.22258e+05 9.98498e+04 -4.22408e+05 -4.19660e+05 Temperature Pressure (bar) Constr. rmsd 2.98476e+02 -8.72695e+01 0.00000e+00 Step Time 197000 394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57475e+03 4.51527e+03 2.97225e+03 3.27114e+02 -8.97776e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49657e+03 1.30284e+04 7.52535e+04 -6.22989e+05 1.86574e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.14618e+02 -5.22338e+05 9.98789e+04 -4.22459e+05 -4.19511e+05 Temperature Pressure (bar) Constr. rmsd 2.98563e+02 1.48852e+02 0.00000e+00 Step Time 197500 395.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55501e+03 4.20149e+03 2.85593e+03 3.23491e+02 -8.74404e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49582e+03 1.32091e+04 7.41145e+04 -6.21693e+05 1.82812e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.72333e+02 -5.22512e+05 9.96039e+04 -4.22908e+05 -4.19552e+05 Temperature Pressure (bar) Constr. rmsd 2.97741e+02 1.10025e+01 0.00000e+00 Step Time 198000 396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70697e+03 4.43456e+03 2.85425e+03 3.05997e+02 -8.67794e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44518e+03 1.30351e+04 7.43419e+04 -6.22358e+05 1.84225e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.53553e+02 -5.22806e+05 9.98257e+04 -4.22981e+05 -4.19634e+05 Temperature Pressure (bar) Constr. rmsd 2.98404e+02 -1.24034e+02 0.00000e+00 Step Time 198500 397.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61328e+03 4.40065e+03 2.90152e+03 2.66639e+02 -8.73416e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44650e+03 1.30447e+04 7.39086e+04 -6.21624e+05 1.85145e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.90940e+02 -5.22573e+05 9.95001e+04 -4.23073e+05 -4.19578e+05 Temperature Pressure (bar) Constr. rmsd 2.97430e+02 -2.48415e+02 0.00000e+00 Step Time 199000 398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66298e+03 4.43138e+03 2.89467e+03 2.49549e+02 -8.91512e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42528e+03 1.28729e+04 7.39837e+04 -6.20822e+05 1.87609e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.23555e+02 -5.21793e+05 9.88148e+04 -4.22978e+05 -4.19433e+05 Temperature Pressure (bar) Constr. rmsd 2.95382e+02 -7.28059e+01 0.00000e+00 Step Time 199500 399.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73197e+03 4.42233e+03 2.90785e+03 2.69830e+02 -8.57499e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44739e+03 1.29191e+04 7.49707e+04 -6.23009e+05 1.86417e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.45624e+02 -5.22788e+05 9.94675e+04 -4.23320e+05 -4.19397e+05 Temperature Pressure (bar) Constr. rmsd 2.97333e+02 1.49816e+01 0.00000e+00 Step Time 200000 400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56655e+03 4.48746e+03 2.86735e+03 2.71786e+02 -8.97913e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46500e+03 1.30670e+04 7.58924e+04 -6.24215e+05 1.88331e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.81131e+02 -5.23131e+05 9.93066e+04 -4.23824e+05 -4.19383e+05 Temperature Pressure (bar) Constr. rmsd 2.96852e+02 1.90762e+02 0.00000e+00 Step Time 200500 401.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53714e+03 4.35096e+03 2.94779e+03 2.62449e+02 -8.80867e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47799e+03 1.31596e+04 7.43288e+04 -6.21570e+05 1.83133e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.15457e+02 -5.22040e+05 9.95966e+04 -4.22443e+05 -4.19425e+05 Temperature Pressure (bar) Constr. rmsd 2.97719e+02 -2.02888e+00 0.00000e+00 Step Time 201000 402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64966e+03 4.31708e+03 2.93646e+03 3.40789e+02 -8.60569e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43725e+03 1.29026e+04 7.44194e+04 -6.21460e+05 1.89705e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.90743e+02 -5.21929e+05 1.00240e+05 -4.21690e+05 -4.19425e+05 Temperature Pressure (bar) Constr. rmsd 2.99641e+02 8.17412e+01 0.00000e+00 Step Time 201500 403.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55467e+03 4.47009e+03 2.87035e+03 2.82519e+02 -9.22504e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43038e+03 1.29340e+04 7.39028e+04 -6.21049e+05 1.82993e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.45644e+02 -5.22251e+05 9.95963e+04 -4.22655e+05 -4.19461e+05 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 -3.94437e+01 0.00000e+00 Step Time 202000 404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.47190e+03 4.59276e+03 2.90929e+03 2.63062e+02 -9.36405e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43758e+03 1.28715e+04 7.46927e+04 -6.21464e+05 1.86260e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.14776e+02 -5.21784e+05 9.96536e+04 -4.22131e+05 -4.19330e+05 Temperature Pressure (bar) Constr. rmsd 2.97889e+02 8.99646e+01 0.00000e+00 Step Time 202500 405.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57970e+03 4.32603e+03 2.88477e+03 3.13923e+02 -9.02710e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39522e+03 1.30870e+04 7.38993e+04 -6.21601e+05 1.86691e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.33409e+02 -5.22618e+05 1.00138e+05 -4.22480e+05 -4.19319e+05 Temperature Pressure (bar) Constr. rmsd 2.99336e+02 -1.56363e+02 0.00000e+00 Step Time 203000 406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56285e+03 4.35196e+03 2.87100e+03 2.65550e+02 -8.67871e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42646e+03 1.29049e+04 7.46501e+04 -6.22249e+05 1.85593e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.11561e+02 -5.22717e+05 1.00792e+05 -4.21925e+05 -4.19406e+05 Temperature Pressure (bar) Constr. rmsd 3.01293e+02 -3.39600e+01 0.00000e+00 Step Time 203500 407.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58450e+03 4.39715e+03 2.87581e+03 2.98341e+02 -8.48900e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49158e+03 1.30504e+04 7.41995e+04 -6.20556e+05 1.90461e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.44146e+02 -5.21059e+05 1.00841e+05 -4.20218e+05 -4.19411e+05 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 8.64663e+01 0.00000e+00 Step Time 204000 408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63933e+03 4.71760e+03 2.95981e+03 3.02581e+02 -8.89635e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46493e+03 1.25501e+04 7.28572e+04 -6.19360e+05 1.93444e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.96560e+02 -5.21327e+05 1.00587e+05 -4.20741e+05 -4.19388e+05 Temperature Pressure (bar) Constr. rmsd 3.00679e+02 -1.45159e+02 0.00000e+00 Step Time 204500 409.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70846e+03 4.53129e+03 2.83109e+03 2.68221e+02 -8.70344e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39707e+03 1.29733e+04 7.48094e+04 -6.21159e+05 1.84020e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.82183e+02 -5.21188e+05 1.00368e+05 -4.20820e+05 -4.19178e+05 Temperature Pressure (bar) Constr. rmsd 3.00025e+02 1.23936e+02 0.00000e+00 Step Time 205000 410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60101e+03 4.49730e+03 2.86686e+03 2.66106e+02 -9.19189e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48375e+03 1.30472e+04 7.43078e+04 -6.21342e+05 1.86471e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.13591e+02 -5.21813e+05 1.00745e+05 -4.21068e+05 -4.19154e+05 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 3.99414e+01 0.00000e+00 Step Time 205500 411.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56585e+03 4.47197e+03 2.86028e+03 2.79048e+02 -8.73932e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51111e+03 1.31249e+04 7.33093e+04 -6.20527e+05 1.85602e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.55246e+02 -5.21867e+05 1.00229e+05 -4.21638e+05 -4.19375e+05 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 -1.51361e+02 0.00000e+00 Step Time 206000 412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61305e+03 4.52276e+03 2.87916e+03 2.80682e+02 -8.51432e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49121e+03 1.29937e+04 7.44211e+04 -6.21614e+05 1.80446e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.13976e+02 -5.21946e+05 1.00080e+05 -4.21866e+05 -4.19249e+05 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 6.39375e+01 0.00000e+00 Step Time 206500 413.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.78257e+03 4.35613e+03 2.87111e+03 2.62552e+02 -8.76250e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47352e+03 1.30254e+04 7.43617e+04 -6.21100e+05 1.90658e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.79802e+02 -5.21457e+05 1.00411e+05 -4.21046e+05 -4.19386e+05 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 2.05955e+01 0.00000e+00 Step Time 207000 414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53958e+03 4.50397e+03 3.00878e+03 2.67677e+02 -8.66097e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43527e+03 1.31154e+04 7.49421e+04 -6.21753e+05 1.92263e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.99031e+02 -5.21385e+05 9.97443e+04 -4.21641e+05 -4.19284e+05 Temperature Pressure (bar) Constr. rmsd 2.98160e+02 1.95116e+02 0.00000e+00 Step Time 207500 415.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60838e+03 4.36023e+03 2.84781e+03 2.84031e+02 -8.59590e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45390e+03 1.30985e+04 7.40863e+04 -6.21328e+05 1.89887e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.36108e+02 -5.22014e+05 9.95490e+04 -4.22465e+05 -4.19276e+05 Temperature Pressure (bar) Constr. rmsd 2.97577e+02 -3.85091e+00 0.00000e+00 Step Time 208000 416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52732e+03 4.36303e+03 2.84965e+03 2.98069e+02 -8.57344e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46017e+03 1.32318e+04 7.55375e+04 -6.23722e+05 1.88690e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.20207e+02 -5.22905e+05 9.97982e+04 -4.23107e+05 -4.19403e+05 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 1.42848e+02 0.00000e+00 Step Time 208500 417.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64292e+03 4.38930e+03 2.93086e+03 3.09326e+02 -8.76351e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40359e+03 1.29099e+04 7.54882e+04 -6.23477e+05 1.88403e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.28790e+02 -5.22867e+05 1.00044e+05 -4.22823e+05 -4.19407e+05 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 1.14724e+02 0.00000e+00 Step Time 209000 418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65823e+03 4.38861e+03 2.92577e+03 3.17910e+02 -8.78936e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46152e+03 1.29119e+04 7.44846e+04 -6.20995e+05 1.88563e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.38082e+02 -5.21302e+05 9.90827e+04 -4.22219e+05 -4.19377e+05 Temperature Pressure (bar) Constr. rmsd 2.96183e+02 -1.12499e+01 0.00000e+00 Step Time 209500 419.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59364e+03 4.38115e+03 2.88517e+03 3.02568e+02 -8.17539e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44947e+03 1.29390e+04 7.52493e+04 -6.22091e+05 1.92157e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.00744e+02 -5.21686e+05 9.95822e+04 -4.22103e+05 -4.19378e+05 Temperature Pressure (bar) Constr. rmsd 2.97676e+02 2.17047e+02 0.00000e+00 Step Time 210000 420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.48606e+03 4.28595e+03 2.87278e+03 3.00631e+02 -8.64378e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47913e+03 1.30329e+04 7.45986e+04 -6.20840e+05 1.88115e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.46416e+02 -5.21221e+05 9.97499e+04 -4.21471e+05 -4.19496e+05 Temperature Pressure (bar) Constr. rmsd 2.98177e+02 8.65305e+01 0.00000e+00 Step Time 210500 421.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56782e+03 4.36207e+03 2.85474e+03 2.78644e+02 -8.53769e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48676e+03 1.30671e+04 7.52863e+04 -6.22162e+05 1.85984e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.93546e+02 -5.21759e+05 9.97814e+04 -4.21978e+05 -4.19561e+05 Temperature Pressure (bar) Constr. rmsd 2.98271e+02 9.72196e+01 0.00000e+00 Step Time 211000 422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60751e+03 4.27199e+03 2.97231e+03 2.69313e+02 -8.73186e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44736e+03 1.29037e+04 7.40073e+04 -6.21176e+05 1.92133e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.56370e+02 -5.22092e+05 9.95793e+04 -4.22512e+05 -4.19636e+05 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 -7.28393e+01 0.00000e+00 Step Time 211500 423.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56253e+03 4.41147e+03 2.93671e+03 2.58216e+02 -8.97723e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44072e+03 1.29680e+04 7.34591e+04 -6.20555e+05 1.78583e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.90008e+02 -5.22140e+05 9.97130e+04 -4.22427e+05 -4.19660e+05 Temperature Pressure (bar) Constr. rmsd 2.98067e+02 -1.68719e+02 0.00000e+00 Step Time 212000 424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75000e+03 4.37754e+03 2.86205e+03 2.76311e+02 -8.71263e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49267e+03 1.28803e+04 7.43961e+04 -6.21652e+05 1.88068e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.54757e+02 -5.22153e+05 9.94755e+04 -4.22678e+05 -4.19536e+05 Temperature Pressure (bar) Constr. rmsd 2.97357e+02 -1.23221e+01 0.00000e+00 Step Time 212500 425.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64668e+03 4.49495e+03 2.95383e+03 2.83522e+02 -8.64183e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43311e+03 1.31060e+04 7.51080e+04 -6.23540e+05 1.88384e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.94425e+02 -5.23000e+05 9.92658e+04 -4.23734e+05 -4.19604e+05 Temperature Pressure (bar) Constr. rmsd 2.96730e+02 6.78040e+01 0.00000e+00 Step Time 213000 426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60292e+03 4.33834e+03 2.91634e+03 2.83661e+02 -8.89271e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46368e+03 1.30901e+04 7.48667e+04 -6.21810e+05 1.89437e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.74746e+02 -5.21769e+05 9.95717e+04 -4.22197e+05 -4.19567e+05 Temperature Pressure (bar) Constr. rmsd 2.97645e+02 8.66784e+00 0.00000e+00 Step Time 213500 427.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54224e+03 4.39743e+03 2.89414e+03 3.06847e+02 -8.86970e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.54386e+03 1.29599e+04 7.45198e+04 -6.20974e+05 1.81312e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.04182e+02 -5.21380e+05 9.96786e+04 -4.21701e+05 -4.19381e+05 Temperature Pressure (bar) Constr. rmsd 2.97964e+02 1.08807e+02 0.00000e+00 Step Time 214000 428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61082e+03 4.37303e+03 2.82984e+03 2.75231e+02 -8.55495e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45231e+03 1.29072e+04 7.40575e+04 -6.21486e+05 1.98696e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.23994e+02 -5.22325e+05 9.98381e+04 -4.22487e+05 -4.19433e+05 Temperature Pressure (bar) Constr. rmsd 2.98441e+02 -1.27666e+02 0.00000e+00 Step Time 214500 429.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66850e+03 4.29208e+03 2.96460e+03 3.14978e+02 -8.82424e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48238e+03 1.31665e+04 7.44059e+04 -6.20693e+05 1.83818e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.93025e+02 -5.20950e+05 9.85895e+04 -4.22360e+05 -4.19488e+05 Temperature Pressure (bar) Constr. rmsd 2.94708e+02 6.41639e+00 0.00000e+00 Step Time 215000 430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63066e+03 4.43296e+03 2.88539e+03 2.42841e+02 -8.77531e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44381e+03 1.31197e+04 7.43778e+04 -6.21047e+05 1.84871e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.83159e+02 -5.21460e+05 9.93953e+04 -4.22064e+05 -4.19518e+05 Temperature Pressure (bar) Constr. rmsd 2.97117e+02 4.12521e+01 0.00000e+00 Step Time 215500 431.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75796e+03 4.30797e+03 2.93168e+03 2.93376e+02 -8.74928e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43252e+03 1.30741e+04 7.39370e+04 -6.20826e+05 1.85229e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.91315e+02 -5.21622e+05 1.00344e+05 -4.21279e+05 -4.19485e+05 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 -1.78563e+02 0.00000e+00 Step Time 216000 432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58255e+03 4.51278e+03 2.88880e+03 2.66505e+02 -8.53496e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49565e+03 1.29677e+04 7.47376e+04 -6.21370e+05 1.87868e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.00544e+02 -5.21392e+05 9.94280e+04 -4.21964e+05 -4.19464e+05 Temperature Pressure (bar) Constr. rmsd 2.97215e+02 8.18106e+01 0.00000e+00 Step Time 216500 433.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65077e+03 4.36169e+03 2.94409e+03 3.36619e+02 -8.75619e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51059e+03 1.29530e+04 7.41114e+04 -6.20927e+05 1.87894e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.81827e+02 -5.21573e+05 9.92979e+04 -4.22276e+05 -4.19482e+05 Temperature Pressure (bar) Constr. rmsd 2.96826e+02 -1.07452e+02 0.00000e+00 Step Time 217000 434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56882e+03 4.47627e+03 2.81371e+03 2.58931e+02 -9.06390e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46846e+03 1.29886e+04 7.35705e+04 -6.19859e+05 1.89115e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.16106e+02 -5.21213e+05 1.00293e+05 -4.20920e+05 -4.19450e+05 Temperature Pressure (bar) Constr. rmsd 2.99801e+02 -6.55525e+01 0.00000e+00 Step Time 217500 435.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62913e+03 4.45452e+03 2.85420e+03 3.33048e+02 -8.68367e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46196e+03 1.31635e+04 7.42289e+04 -6.21339e+05 1.86406e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.47971e+02 -5.21770e+05 9.93341e+04 -4.22436e+05 -4.19369e+05 Temperature Pressure (bar) Constr. rmsd 2.96934e+02 1.78474e+01 0.00000e+00 Step Time 218000 436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64347e+03 4.53779e+03 2.79008e+03 2.44063e+02 -8.65733e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42405e+03 1.30540e+04 7.38508e+04 -6.21076e+05 1.90487e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.90234e+02 -5.22002e+05 9.96341e+04 -4.22368e+05 -4.19233e+05 Temperature Pressure (bar) Constr. rmsd 2.97831e+02 -1.09246e+02 0.00000e+00 Step Time 218500 437.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58873e+03 4.34824e+03 2.90325e+03 2.82524e+02 -8.67607e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45805e+03 1.30553e+04 7.41523e+04 -6.21921e+05 1.77878e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.60189e+02 -5.22761e+05 9.97569e+04 -4.23004e+05 -4.19238e+05 Temperature Pressure (bar) Constr. rmsd 2.98198e+02 -1.41530e+01 0.00000e+00 Step Time 219000 438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58570e+03 4.30880e+03 2.85648e+03 2.77282e+02 -9.08614e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43241e+03 1.30741e+04 7.42155e+04 -6.22119e+05 1.89994e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.18797e+02 -5.22859e+05 9.94955e+04 -4.23363e+05 -4.19378e+05 Temperature Pressure (bar) Constr. rmsd 2.97417e+02 -1.72366e+02 0.00000e+00 Step Time 219500 439.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.49844e+03 4.38009e+03 2.83256e+03 2.35877e+02 -8.54770e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49026e+03 1.30132e+04 7.49539e+04 -6.22828e+05 1.80942e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.75614e+02 -5.22993e+05 9.93536e+04 -4.23640e+05 -4.19323e+05 Temperature Pressure (bar) Constr. rmsd 2.96992e+02 1.26542e+02 0.00000e+00 Step Time 220000 440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57812e+03 4.45699e+03 2.82408e+03 3.01075e+02 -8.60545e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50257e+03 1.31379e+04 7.40368e+04 -6.21177e+05 1.85953e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.34893e+02 -5.21806e+05 9.90245e+04 -4.22781e+05 -4.19366e+05 Temperature Pressure (bar) Constr. rmsd 2.96009e+02 -1.66233e+02 0.00000e+00 Step Time 220500 441.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60267e+03 4.37159e+03 2.83129e+03 2.48813e+02 -8.52757e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49221e+03 1.31479e+04 7.47817e+04 -6.22677e+05 1.88203e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.99815e+02 -5.22672e+05 9.98645e+04 -4.22808e+05 -4.19422e+05 Temperature Pressure (bar) Constr. rmsd 2.98520e+02 -1.03646e+02 0.00000e+00 Step Time 221000 442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61346e+03 4.62974e+03 2.86547e+03 2.82982e+02 -8.78699e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42131e+03 1.27907e+04 7.41440e+04 -6.21720e+05 1.88542e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.88272e+02 -5.22477e+05 9.95321e+04 -4.22945e+05 -4.19485e+05 Temperature Pressure (bar) Constr. rmsd 2.97526e+02 -1.51071e+02 0.00000e+00 Step Time 221500 443.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55016e+03 4.40313e+03 2.90080e+03 3.30522e+02 -8.68569e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49392e+03 1.29115e+04 7.53672e+04 -6.23266e+05 1.90401e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.59463e+02 -5.22714e+05 9.95928e+04 -4.23121e+05 -4.19427e+05 Temperature Pressure (bar) Constr. rmsd 2.97708e+02 8.27881e+01 0.00000e+00 Step Time 222000 444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59828e+03 4.32507e+03 2.85864e+03 2.79790e+02 -8.98841e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48805e+03 1.28982e+04 7.51371e+04 -6.22590e+05 1.82400e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.33816e+02 -5.22546e+05 9.97328e+04 -4.22813e+05 -4.19361e+05 Temperature Pressure (bar) Constr. rmsd 2.98126e+02 1.14343e+02 0.00000e+00 Step Time 222500 445.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65165e+03 4.34736e+03 2.92511e+03 2.97450e+02 -9.19719e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42760e+03 1.29318e+04 7.35491e+04 -6.20760e+05 1.83720e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.39227e+02 -5.22174e+05 9.93746e+04 -4.22799e+05 -4.19364e+05 Temperature Pressure (bar) Constr. rmsd 2.97055e+02 -1.65786e+02 0.00000e+00 Step Time 223000 446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74004e+03 4.43061e+03 2.92623e+03 2.62278e+02 -8.93226e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38299e+03 1.29936e+04 7.33072e+04 -6.19658e+05 1.85247e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.90190e+02 -5.21165e+05 9.92757e+04 -4.21889e+05 -4.19611e+05 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 -2.99557e+02 0.00000e+00 Step Time 223500 447.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76532e+03 4.46192e+03 2.89428e+03 2.98447e+02 -8.62844e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42987e+03 1.30198e+04 7.34179e+04 -6.20803e+05 1.83132e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.61178e+02 -5.21985e+05 9.97316e+04 -4.22254e+05 -4.19411e+05 Temperature Pressure (bar) Constr. rmsd 2.98122e+02 -2.52065e+02 0.00000e+00 Step Time 224000 448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63226e+03 4.55022e+03 2.89294e+03 3.06162e+02 -8.66979e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42422e+03 1.30336e+04 7.36573e+04 -6.20576e+05 1.89876e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.62268e+02 -5.21585e+05 9.99381e+04 -4.21647e+05 -4.19384e+05 Temperature Pressure (bar) Constr. rmsd 2.98740e+02 -8.95734e+01 0.00000e+00 Step Time 224500 449.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54705e+03 4.57636e+03 2.88079e+03 3.08133e+02 -9.08649e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38644e+03 1.29614e+04 7.35607e+04 -6.20921e+05 1.86688e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.74499e+02 -5.22267e+05 9.97026e+04 -4.22564e+05 -4.19393e+05 Temperature Pressure (bar) Constr. rmsd 2.98036e+02 -1.97793e+02 0.00000e+00 Step Time 225000 450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67213e+03 4.45451e+03 2.84739e+03 2.65174e+02 -8.79880e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43334e+03 1.29342e+04 7.41307e+04 -6.21546e+05 1.90155e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.78944e+02 -5.22308e+05 9.98260e+04 -4.22482e+05 -4.19440e+05 Temperature Pressure (bar) Constr. rmsd 2.98405e+02 -6.91230e+01 0.00000e+00 Step Time 225500 451.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.47766e+03 4.45775e+03 2.91467e+03 2.92469e+02 -8.75836e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41045e+03 1.31635e+04 7.40208e+04 -6.21176e+05 1.82623e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.79986e+02 -5.22009e+05 9.95657e+04 -4.22443e+05 -4.19422e+05 Temperature Pressure (bar) Constr. rmsd 2.97627e+02 -8.72400e+01 0.00000e+00 Step Time 226000 452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70226e+03 4.51188e+03 2.85704e+03 2.98574e+02 -8.91033e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43686e+03 1.28930e+04 7.29582e+04 -6.19304e+05 1.88600e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.06194e+02 -5.21145e+05 9.86768e+04 -4.22468e+05 -4.19403e+05 Temperature Pressure (bar) Constr. rmsd 2.94969e+02 -2.27282e+02 0.00000e+00 Step Time 226500 453.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61622e+03 4.46397e+03 2.81587e+03 2.78407e+02 -8.79516e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49584e+03 1.30813e+04 7.44775e+04 -6.21435e+05 1.91045e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.26782e+02 -5.21648e+05 9.92319e+04 -4.22416e+05 -4.19384e+05 Temperature Pressure (bar) Constr. rmsd 2.96629e+02 6.21845e+00 0.00000e+00 Step Time 227000 454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66460e+03 4.39574e+03 2.81490e+03 2.73126e+02 -8.05913e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47661e+03 1.29505e+04 7.42306e+04 -6.22341e+05 1.80216e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.96090e+02 -5.23043e+05 9.97592e+04 -4.23284e+05 -4.19281e+05 Temperature Pressure (bar) Constr. rmsd 2.98205e+02 -1.65060e+02 0.00000e+00 Step Time 227500 455.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69780e+03 4.57657e+03 2.85305e+03 2.88455e+02 -8.91318e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45415e+03 1.31482e+04 7.51388e+04 -6.23479e+05 1.97089e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.41021e+02 -5.22801e+05 9.96370e+04 -4.23164e+05 -4.19184e+05 Temperature Pressure (bar) Constr. rmsd 2.97839e+02 1.15183e+02 0.00000e+00 Step Time 228000 456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69246e+03 4.50132e+03 2.85119e+03 2.63326e+02 -8.30737e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50053e+03 1.30516e+04 7.54117e+04 -6.23578e+05 1.91021e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.65030e+02 -5.22761e+05 9.91699e+04 -4.23591e+05 -4.19183e+05 Temperature Pressure (bar) Constr. rmsd 2.96443e+02 2.16231e+02 0.00000e+00 Step Time 228500 457.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76420e+03 4.52868e+03 2.90466e+03 3.10109e+02 -8.75497e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39467e+03 1.30816e+04 7.37998e+04 -6.21725e+05 1.86450e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.58902e+02 -5.22493e+05 1.00163e+05 -4.22331e+05 -4.19209e+05 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 -3.16295e+02 0.00000e+00 Step Time 229000 458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69664e+03 4.61053e+03 2.91920e+03 3.03178e+02 -9.04024e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44031e+03 1.30243e+04 7.61853e+04 -6.23428e+05 1.84039e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.84395e+02 -5.21827e+05 9.97458e+04 -4.22081e+05 -4.19334e+05 Temperature Pressure (bar) Constr. rmsd 2.98165e+02 1.63983e+02 0.00000e+00 Step Time 229500 459.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59771e+03 4.36462e+03 2.91184e+03 3.20341e+02 -8.83986e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50477e+03 1.31003e+04 7.26937e+04 -6.20227e+05 1.90995e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.48428e+02 -5.22259e+05 1.00225e+05 -4.22034e+05 -4.19337e+05 Temperature Pressure (bar) Constr. rmsd 2.99596e+02 -2.30716e+02 0.00000e+00 Step Time 230000 460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74989e+03 4.49494e+03 2.90801e+03 2.86531e+02 -8.70567e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47711e+03 1.31110e+04 7.48179e+04 -6.22179e+05 1.83021e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.60800e+02 -5.21913e+05 9.95825e+04 -4.22330e+05 -4.19158e+05 Temperature Pressure (bar) Constr. rmsd 2.97677e+02 5.37682e+01 0.00000e+00 Step Time 230500 461.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72813e+03 4.35973e+03 2.87265e+03 2.31441e+02 -8.75784e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43873e+03 1.31710e+04 7.43131e+04 -6.21814e+05 1.90585e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.91288e+02 -5.22178e+05 9.86319e+04 -4.23546e+05 -4.19281e+05 Temperature Pressure (bar) Constr. rmsd 2.94835e+02 -1.22719e+02 0.00000e+00 Step Time 231000 462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66572e+03 4.39208e+03 2.90248e+03 2.81703e+02 -8.82825e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47901e+03 1.31760e+04 7.44494e+04 -6.22662e+05 1.89205e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.28789e+02 -5.22777e+05 9.95142e+04 -4.23263e+05 -4.19312e+05 Temperature Pressure (bar) Constr. rmsd 2.97472e+02 -2.19978e+02 0.00000e+00 Step Time 231500 463.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60657e+03 4.45112e+03 2.86045e+03 3.29899e+02 -8.48519e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42867e+03 1.27380e+04 7.33436e+04 -6.21339e+05 1.80539e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.08544e+02 -5.23116e+05 9.98127e+04 -4.23303e+05 -4.19204e+05 Temperature Pressure (bar) Constr. rmsd 2.98365e+02 -1.67133e+02 0.00000e+00 Step Time 232000 464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57542e+03 4.40341e+03 2.90490e+03 2.99095e+02 -8.97282e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48046e+03 1.29457e+04 7.44831e+04 -6.22793e+05 1.87518e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.75482e+02 -5.23248e+05 9.94080e+04 -4.23840e+05 -4.19142e+05 Temperature Pressure (bar) Constr. rmsd 2.97155e+02 -8.65720e+01 0.00000e+00 Step Time 232500 465.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60451e+03 4.55536e+03 2.91128e+03 2.83366e+02 -8.69086e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43372e+03 1.30737e+04 7.24854e+04 -6.20015e+05 1.81910e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.88725e+02 -5.22229e+05 9.96596e+04 -4.22570e+05 -4.19172e+05 Temperature Pressure (bar) Constr. rmsd 2.97907e+02 -3.03987e+02 0.00000e+00 Step Time 233000 466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65801e+03 4.57392e+03 2.76984e+03 3.02578e+02 -8.16744e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49466e+03 1.30146e+04 7.62785e+04 -6.23943e+05 1.87412e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.63019e+02 -5.22331e+05 9.97109e+04 -4.22620e+05 -4.19321e+05 Temperature Pressure (bar) Constr. rmsd 2.98061e+02 2.18492e+02 0.00000e+00 Step Time 233500 467.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63526e+03 4.41544e+03 2.81989e+03 2.38634e+02 -8.47780e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44188e+03 1.31422e+04 7.53813e+04 -6.22868e+05 1.86894e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.85551e+02 -5.22287e+05 1.00111e+05 -4.22176e+05 -4.19377e+05 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 1.79834e+02 0.00000e+00 Step Time 234000 468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71588e+03 4.35952e+03 2.90136e+03 3.41484e+02 -8.70701e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44496e+03 1.30798e+04 7.49122e+04 -6.22936e+05 1.82428e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.28680e+02 -5.22798e+05 9.96724e+04 -4.23126e+05 -4.19443e+05 Temperature Pressure (bar) Constr. rmsd 2.97945e+02 -9.02420e+01 0.00000e+00 Step Time 234500 469.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67698e+03 4.45938e+03 2.84414e+03 2.72615e+02 -8.40943e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43715e+03 1.31433e+04 7.57324e+04 -6.23817e+05 1.87380e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.05880e+02 -5.22713e+05 9.95734e+04 -4.23139e+05 -4.19303e+05 Temperature Pressure (bar) Constr. rmsd 2.97650e+02 3.28188e+01 0.00000e+00 Step Time 235000 470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62735e+03 4.35920e+03 2.95470e+03 2.69149e+02 -8.89063e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45353e+03 1.31126e+04 7.54099e+04 -6.22403e+05 1.86011e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.25919e+02 -5.21720e+05 9.89832e+04 -4.22737e+05 -4.19121e+05 Temperature Pressure (bar) Constr. rmsd 2.95885e+02 2.01247e+02 0.00000e+00 Step Time 235500 471.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64519e+03 4.57847e+03 2.96495e+03 3.20929e+02 -9.11739e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42103e+03 1.30227e+04 7.48025e+04 -6.21666e+05 1.79570e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.87319e+02 -5.21539e+05 9.94540e+04 -4.22085e+05 -4.19226e+05 Temperature Pressure (bar) Constr. rmsd 2.97292e+02 2.41366e+01 0.00000e+00 Step Time 236000 472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60642e+03 4.37459e+03 2.85698e+03 2.97297e+02 -8.89664e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47932e+03 1.31462e+04 7.50275e+04 -6.22721e+05 1.83612e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.98499e+02 -5.22488e+05 9.94603e+04 -4.23028e+05 -4.19232e+05 Temperature Pressure (bar) Constr. rmsd 2.97311e+02 5.17303e+01 0.00000e+00 Step Time 236500 473.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54247e+03 4.55353e+03 2.87579e+03 3.09146e+02 -8.99862e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46654e+03 1.30878e+04 7.40141e+04 -6.20837e+05 1.87131e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.99609e+02 -5.21517e+05 9.95944e+04 -4.21922e+05 -4.19283e+05 Temperature Pressure (bar) Constr. rmsd 2.97712e+02 4.94476e+00 0.00000e+00 Step Time 237000 474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65073e+03 4.49874e+03 2.86570e+03 2.89652e+02 -8.55022e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43124e+03 1.30753e+04 7.51460e+04 -6.22536e+05 1.83635e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.36102e+02 -5.22062e+05 9.89737e+04 -4.23088e+05 -4.19273e+05 Temperature Pressure (bar) Constr. rmsd 2.95857e+02 1.55685e+02 0.00000e+00 Step Time 237500 475.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66540e+03 4.56619e+03 2.94016e+03 2.43996e+02 -8.82905e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43099e+03 1.31491e+04 7.54103e+04 -6.23268e+05 1.84961e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.95186e+02 -5.22400e+05 9.90585e+04 -4.23341e+05 -4.19244e+05 Temperature Pressure (bar) Constr. rmsd 2.96110e+02 3.93276e+01 0.00000e+00 Step Time 238000 476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64776e+03 4.71327e+03 2.89715e+03 2.99514e+02 -8.99189e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43230e+03 1.28285e+04 7.48367e+04 -6.22035e+05 1.89880e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.87037e+02 -5.21893e+05 9.92100e+04 -4.22683e+05 -4.19260e+05 Temperature Pressure (bar) Constr. rmsd 2.96563e+02 -7.29631e+01 0.00000e+00 Step Time 238500 477.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68212e+03 4.54497e+03 2.86472e+03 2.69426e+02 -8.59301e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43944e+03 1.28304e+04 7.47162e+04 -6.22709e+05 1.88311e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.88302e+02 -5.22850e+05 9.99817e+04 -4.22868e+05 -4.19109e+05 Temperature Pressure (bar) Constr. rmsd 2.98870e+02 1.17356e+01 0.00000e+00 Step Time 239000 478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65223e+03 4.40489e+03 2.81663e+03 2.80711e+02 -8.49280e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46615e+03 1.29328e+04 7.52812e+04 -6.22792e+05 1.78696e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.64554e+02 -5.22555e+05 9.99665e+04 -4.22589e+05 -4.19189e+05 Temperature Pressure (bar) Constr. rmsd 2.98824e+02 7.78147e+01 0.00000e+00 Step Time 239500 479.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61656e+03 4.47774e+03 2.87366e+03 2.57858e+02 -8.40176e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46470e+03 1.30940e+04 7.36886e+04 -6.20646e+05 1.84906e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.13514e+02 -5.21651e+05 9.94606e+04 -4.22190e+05 -4.19153e+05 Temperature Pressure (bar) Constr. rmsd 2.97312e+02 4.86540e+00 0.00000e+00 Step Time 240000 480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72553e+03 4.23422e+03 2.89045e+03 2.66213e+02 -8.94902e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48029e+03 1.30641e+04 7.53393e+04 -6.22575e+05 1.87325e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.75712e+02 -5.22121e+05 9.96346e+04 -4.22486e+05 -4.19247e+05 Temperature Pressure (bar) Constr. rmsd 2.97833e+02 1.44022e+02 0.00000e+00 Step Time 240500 481.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67634e+03 4.44132e+03 2.84157e+03 2.46651e+02 -8.83970e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47334e+03 1.30671e+04 7.42556e+04 -6.21674e+05 1.87916e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.11102e+02 -5.22166e+05 9.98793e+04 -4.22287e+05 -4.19058e+05 Temperature Pressure (bar) Constr. rmsd 2.98564e+02 -1.76821e+01 0.00000e+00 Step Time 241000 482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.51557e+03 4.33721e+03 2.93370e+03 2.93839e+02 -8.83403e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46654e+03 1.29137e+04 7.45266e+04 -6.21444e+05 1.81897e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.41385e+02 -5.21980e+05 9.97878e+04 -4.22192e+05 -4.19108e+05 Temperature Pressure (bar) Constr. rmsd 2.98290e+02 2.69728e+01 0.00000e+00 Step Time 241500 483.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55104e+03 4.52873e+03 2.92284e+03 3.03919e+02 -8.67380e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43549e+03 1.29661e+04 7.45461e+04 -6.21439e+05 1.81332e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.87721e+02 -5.21752e+05 9.97946e+04 -4.21957e+05 -4.19115e+05 Temperature Pressure (bar) Constr. rmsd 2.98311e+02 7.31509e+01 0.00000e+00 Step Time 242000 484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58949e+03 4.41086e+03 2.87687e+03 2.26208e+02 -8.70509e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44946e+03 1.29476e+04 7.42626e+04 -6.21344e+05 1.88905e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.42118e+02 -5.22020e+05 9.96422e+04 -4.22378e+05 -4.19182e+05 Temperature Pressure (bar) Constr. rmsd 2.97855e+02 -1.00178e+02 0.00000e+00 Step Time 242500 485.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59331e+03 4.48190e+03 2.83475e+03 3.05576e+02 -8.86077e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50631e+03 1.30115e+04 7.41902e+04 -6.21239e+05 1.86008e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.91054e+02 -5.21851e+05 9.94786e+04 -4.22372e+05 -4.19226e+05 Temperature Pressure (bar) Constr. rmsd 2.97366e+02 -2.38236e+01 0.00000e+00 Step Time 243000 486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61208e+03 4.37948e+03 2.95500e+03 3.16463e+02 -8.49963e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48841e+03 1.28949e+04 7.41801e+04 -6.21449e+05 1.87571e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.77446e+02 -5.22119e+05 9.93812e+04 -4.22738e+05 -4.19197e+05 Temperature Pressure (bar) Constr. rmsd 2.97075e+02 -7.22912e+01 0.00000e+00 Step Time 243500 487.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75306e+03 4.56263e+03 2.90954e+03 3.14540e+02 -8.56943e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39931e+03 1.28536e+04 7.44583e+04 -6.21552e+05 1.76362e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.21931e+02 -5.21873e+05 9.94330e+04 -4.22440e+05 -4.19202e+05 Temperature Pressure (bar) Constr. rmsd 2.97230e+02 -1.33734e+02 0.00000e+00 Step Time 244000 488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56677e+03 4.46887e+03 2.94153e+03 2.59470e+02 -8.82276e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49777e+03 1.28821e+04 7.48416e+04 -6.21730e+05 1.81039e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.98076e+02 -5.21846e+05 9.97233e+04 -4.22122e+05 -4.19155e+05 Temperature Pressure (bar) Constr. rmsd 2.98098e+02 2.48429e+02 0.00000e+00 Step Time 244500 489.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70898e+03 4.32838e+03 2.87057e+03 2.69761e+02 -8.48539e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42740e+03 1.28528e+04 7.39602e+04 -6.21480e+05 1.87163e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.27256e+02 -5.22512e+05 9.99894e+04 -4.22522e+05 -4.19217e+05 Temperature Pressure (bar) Constr. rmsd 2.98893e+02 -1.40352e+02 0.00000e+00 Step Time 245000 490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54509e+03 4.49355e+03 2.88901e+03 2.81664e+02 -8.71191e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43005e+03 1.30045e+04 7.42221e+04 -6.21594e+05 1.87719e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.28951e+02 -5.22193e+05 9.97383e+04 -4.22455e+05 -4.19174e+05 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 -2.49825e+01 0.00000e+00 Step Time 245500 491.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63002e+03 4.35073e+03 2.77139e+03 2.96528e+02 -8.97150e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.53036e+03 1.30464e+04 7.41633e+04 -6.21530e+05 1.84587e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.22695e+02 -5.22270e+05 9.92561e+04 -4.23014e+05 -4.19029e+05 Temperature Pressure (bar) Constr. rmsd 2.96701e+02 1.55171e+01 0.00000e+00 Step Time 246000 492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56179e+03 4.52881e+03 2.88035e+03 3.20449e+02 -8.70970e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45771e+03 1.30596e+04 7.48017e+04 -6.21973e+05 1.84797e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.25692e+02 -5.21860e+05 9.92623e+04 -4.22598e+05 -4.19014e+05 Temperature Pressure (bar) Constr. rmsd 2.96720e+02 1.73456e+02 0.00000e+00 Step Time 246500 493.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66958e+03 4.56354e+03 2.86925e+03 2.85229e+02 -8.98612e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47996e+03 1.29279e+04 7.40864e+04 -6.20465e+05 1.85091e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.77994e+02 -5.21153e+05 9.99331e+04 -4.21220e+05 -4.18932e+05 Temperature Pressure (bar) Constr. rmsd 2.98725e+02 4.62028e+01 0.00000e+00 Step Time 247000 494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58259e+03 4.58709e+03 2.82417e+03 3.34207e+02 -8.60281e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40858e+03 1.30753e+04 7.37031e+04 -6.20092e+05 1.90109e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.79540e+02 -5.21057e+05 1.00229e+05 -4.20827e+05 -4.18986e+05 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -7.04691e+01 0.00000e+00 Step Time 247500 495.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62975e+03 4.35289e+03 2.91552e+03 3.19443e+02 -9.00409e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47417e+03 1.31006e+04 7.48729e+04 -6.22215e+05 1.89741e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.80609e+02 -5.22072e+05 1.00726e+05 -4.21346e+05 -4.18952e+05 Temperature Pressure (bar) Constr. rmsd 3.01095e+02 9.76609e+01 0.00000e+00 Step Time 248000 496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65257e+03 4.53692e+03 2.85766e+03 2.86483e+02 -8.60609e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44869e+03 1.29771e+04 7.40283e+04 -6.20339e+05 1.83491e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.03424e+02 -5.21074e+05 9.90405e+04 -4.22033e+05 -4.18986e+05 Temperature Pressure (bar) Constr. rmsd 2.96056e+02 -1.13610e+02 0.00000e+00 Step Time 248500 497.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68437e+03 4.37025e+03 2.90304e+03 3.07602e+02 -8.70211e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44175e+03 1.30265e+04 7.45211e+04 -6.21678e+05 1.88181e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.64384e+02 -5.21947e+05 9.95105e+04 -4.22437e+05 -4.19119e+05 Temperature Pressure (bar) Constr. rmsd 2.97462e+02 -5.56636e+01 0.00000e+00 Step Time 249000 498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66031e+03 4.40179e+03 2.84698e+03 3.31474e+02 -8.72321e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44590e+03 1.28045e+04 7.45994e+04 -6.21934e+05 1.91638e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.00072e+02 -5.22299e+05 1.00003e+05 -4.22296e+05 -4.19078e+05 Temperature Pressure (bar) Constr. rmsd 2.98934e+02 5.47357e+01 0.00000e+00 Step Time 249500 499.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63264e+03 4.26364e+03 2.84540e+03 3.24931e+02 -9.04807e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42789e+03 1.31889e+04 7.37612e+04 -6.21085e+05 1.92563e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 5.43119e+02 -5.22077e+05 9.95988e+04 -4.22478e+05 -4.19108e+05 Temperature Pressure (bar) Constr. rmsd 2.97725e+02 -1.07781e+02 0.00000e+00 Step Time 250000 500.00000 Writing checkpoint, step 250000 at Tue May 12 13:26:14 2026 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67577e+03 4.52487e+03 2.86405e+03 2.83175e+02 -8.73105e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42592e+03 1.28863e+04 7.54431e+04 -6.23021e+05 1.85158e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.58826e+02 -5.22481e+05 9.90373e+04 -4.23443e+05 -4.19090e+05 Temperature Pressure (bar) Constr. rmsd 2.96047e+02 4.81236e+01 0.00000e+00 Energy conservation over simulation part #1 of length 500 ps, time 0 to 500 ps Conserved energy drift: 1.40e-04 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 250001 steps using 2501 frames Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62343e+03 4.43377e+03 2.88248e+03 2.85929e+02 -8.80520e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45783e+03 1.30052e+04 7.44857e+04 -6.21653e+05 1.86623e+03 Position Rest. Potential Kinetic En. Total Energy Conserved En. 4.94688e+02 -5.21998e+05 9.97030e+04 -4.22295e+05 -4.20103e+05 Temperature Pressure (bar) Constr. rmsd 2.98037e+02 -3.33173e+00 0.00000e+00 Box-X Box-Y Box-Z 7.38140e+00 7.38140e+00 7.38140e+00 Total Virial (kJ/mol) 3.33410e+04 -1.82387e+02 -1.45489e+02 -1.82386e+02 3.32425e+04 6.44034e+01 -1.45482e+02 6.44048e+01 3.32439e+04 Pressure (bar) -7.33481e+00 1.45809e+01 1.18819e+01 1.45808e+01 -1.13377e+00 -5.76050e+00 1.18813e+01 -5.76061e+00 -1.52662e+00 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 12242.773824 110184.964 0.0 NxN Ewald Elec. + LJ [F] 12680979.968448 989116437.539 98.3 NxN Ewald Elec. + LJ [V&F] 128141.976448 16530314.962 1.6 1,4 nonbonded interactions 1276.505106 114885.460 0.0 Shift-X 99.369732 596.218 0.0 Bonds 256.251025 15118.810 0.0 Propers 1048.004192 239992.960 0.0 Impropers 87.250349 18148.073 0.0 Pos. Restr. 250.251001 12512.550 0.0 Virial 994.464777 17900.366 0.0 Stop-CM 99.369732 993.697 0.0 P-Coupling 993.339732 5960.038 0.0 Calc-Ekin 1986.679464 53640.346 0.0 CMAP 31.750127 53975.216 0.0 Urey-Bradley 886.753547 162275.899 0.0 ----------------------------------------------------------------------------- Total 1006452937.098 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank, each using 32 OpenMP threads Activity: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % -------------------------------------------------------------------------------- Neighbor search 1 32 2501 4.865 326.145 3.7 Launch PP GPU ops. 1 32 497501 16.683 1118.464 12.8 Force 1 32 250001 31.449 2108.415 24.2 PME GPU mesh 1 32 250001 13.101 878.300 10.1 Wait GPU NB local 1 32 250001 4.245 284.612 3.3 Wait GPU state copy 1 32 310003 48.639 3260.833 37.5 NB X/F buffer ops. 1 32 25001 0.893 59.902 0.7 Write traj. 1 32 501 5.185 347.591 4.0 Rest 4.811 322.539 3.7 -------------------------------------------------------------------------------- Total 129.872 8706.800 100.0 -------------------------------------------------------------------------------- Breakdown of PME mesh activities -------------------------------------------------------------------------------- Wait PME GPU gather 1 32 250001 1.502 100.680 1.2 Reduce GPU PME F 1 32 250001 0.382 25.617 0.3 Launch PME GPU ops. 1 32 2250009 10.741 720.082 8.3 -------------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 4155.718 129.872 3199.9 (ns/day) (hour/ns) Performance: 332.638 0.072 Finished mdrun on rank 0 Tue May 12 13:26:15 2026