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13354 lines
485 KiB
13354 lines
485 KiB
:-) GROMACS - gmx mdrun, 2021.3 (-: |
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GROMACS is written by: |
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Andrey Alekseenko Emile Apol Rossen Apostolov |
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Paul Bauer Herman J.C. Berendsen Par Bjelkmar |
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Christian Blau Viacheslav Bolnykh Kevin Boyd |
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Aldert van Buuren Rudi van Drunen Anton Feenstra |
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Gilles Gouaillardet Alan Gray Gerrit Groenhof |
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Anca Hamuraru Vincent Hindriksen M. Eric Irrgang |
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Aleksei Iupinov Christoph Junghans Joe Jordan |
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Dimitrios Karkoulis Peter Kasson Jiri Kraus |
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Carsten Kutzner Per Larsson Justin A. Lemkul |
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Viveca Lindahl Magnus Lundborg Erik Marklund |
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Pascal Merz Pieter Meulenhoff Teemu Murtola |
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Szilard Pall Sander Pronk Roland Schulz |
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Michael Shirts Alexey Shvetsov Alfons Sijbers |
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Peter Tieleman Jon Vincent Teemu Virolainen |
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Christian Wennberg Maarten Wolf Artem Zhmurov |
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and the project leaders: |
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Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel |
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Copyright (c) 1991-2000, University of Groningen, The Netherlands. |
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Copyright (c) 2001-2019, The GROMACS development team at |
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Uppsala University, Stockholm University and |
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the Royal Institute of Technology, Sweden. |
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check out http://www.gromacs.org for more information. |
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GROMACS is free software; you can redistribute it and/or modify it |
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under the terms of the GNU Lesser General Public License |
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as published by the Free Software Foundation; either version 2.1 |
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of the License, or (at your option) any later version. |
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GROMACS: gmx mdrun, version 2021.3 |
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Executable: /usr/local/gromacs/bin/gmx |
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Data prefix: /usr/local/gromacs |
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Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan |
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Process ID: 58096 |
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Command line: |
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gmx -quiet mdrun -deffnm mini -ntmpi 1 |
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GROMACS version: 2021.3 |
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Verified release checksum is c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb |
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Precision: mixed |
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Memory model: 64 bit |
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MPI library: thread_mpi |
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OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) |
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GPU support: disabled |
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SIMD instructions: AVX2_256 |
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FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128 |
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RDTSCP usage: enabled |
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TNG support: enabled |
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Hwloc support: disabled |
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Tracing support: disabled |
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C compiler: /usr/bin/cc GNU 9.3.0 |
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C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG |
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C++ compiler: /usr/bin/c++ GNU 9.3.0 |
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C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG |
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Running on 1 node with total 4 cores, 8 logical cores |
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Hardware detected: |
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CPU info: |
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Vendor: Intel |
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Brand: 11th Gen Intel(R) Core(TM) i7-1165G7 @ 2.80GHz |
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Family: 6 Model: 140 Stepping: 1 |
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Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic |
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Number of AVX-512 FMA units: 1 (AVX2 is faster w/o 2 AVX-512 FMA units) |
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Hardware topology: Basic |
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Sockets, cores, and logical processors: |
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Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7] |
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. |
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Lindahl |
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GROMACS: High performance molecular simulations through multi-level |
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parallelism from laptops to supercomputers |
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SoftwareX 1 (2015) pp. 19-25 |
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-------- -------- --- Thank You --- -------- -------- |
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl |
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Tackling Exascale Software Challenges in Molecular Dynamics Simulations with |
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GROMACS |
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In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 |
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-------- -------- --- Thank You --- -------- -------- |
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. |
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Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl |
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GROMACS 4.5: a high-throughput and highly parallel open source molecular |
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simulation toolkit |
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Bioinformatics 29 (2013) pp. 845-54 |
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-------- -------- --- Thank You --- -------- -------- |
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl |
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GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable |
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molecular simulation |
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J. Chem. Theory Comput. 4 (2008) pp. 435-447 |
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-------- -------- --- Thank You --- -------- -------- |
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. |
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Berendsen |
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GROMACS: Fast, Flexible and Free |
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J. Comp. Chem. 26 (2005) pp. 1701-1719 |
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-------- -------- --- Thank You --- -------- -------- |
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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E. Lindahl and B. Hess and D. van der Spoel |
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GROMACS 3.0: A package for molecular simulation and trajectory analysis |
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J. Mol. Mod. 7 (2001) pp. 306-317 |
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-------- -------- --- Thank You --- -------- -------- |
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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H. J. C. Berendsen, D. van der Spoel and R. van Drunen |
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GROMACS: A message-passing parallel molecular dynamics implementation |
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Comp. Phys. Comm. 91 (1995) pp. 43-56 |
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-------- -------- --- Thank You --- -------- -------- |
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++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ |
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https://doi.org/10.5281/zenodo.5053201 |
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-------- -------- --- Thank You --- -------- -------- |
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The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 |
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Input Parameters: |
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integrator = steep |
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tinit = 0 |
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dt = 0.001 |
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nsteps = 50000 |
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init-step = 0 |
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simulation-part = 1 |
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mts = false |
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comm-mode = Linear |
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nstcomm = 100 |
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bd-fric = 0 |
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ld-seed = 2143280071 |
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emtol = 100 |
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emstep = 0.01 |
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niter = 20 |
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fcstep = 0 |
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nstcgsteep = 1000 |
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nbfgscorr = 10 |
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rtpi = 0.05 |
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nstxout = 0 |
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nstvout = 0 |
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nstfout = 0 |
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nstlog = 1000 |
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nstcalcenergy = 100 |
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nstenergy = 1000 |
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nstxout-compressed = 0 |
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compressed-x-precision = 1000 |
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cutoff-scheme = Verlet |
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nstlist = 5 |
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pbc = xyz |
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periodic-molecules = false |
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verlet-buffer-tolerance = 0.005 |
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rlist = 0.746969 |
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coulombtype = PME |
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coulomb-modifier = Potential-shift |
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rcoulomb-switch = 0 |
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rcoulomb = 0.711399 |
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epsilon-r = 1 |
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epsilon-rf = inf |
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vdw-type = Cut-off |
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vdw-modifier = Potential-shift |
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rvdw-switch = 0 |
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rvdw = 0.711399 |
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DispCorr = No |
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table-extension = 1 |
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fourierspacing = 0.12 |
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fourier-nx = 14 |
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fourier-ny = 14 |
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fourier-nz = 14 |
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pme-order = 4 |
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ewald-rtol = 1e-05 |
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ewald-rtol-lj = 0.001 |
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lj-pme-comb-rule = Geometric |
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ewald-geometry = 0 |
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epsilon-surface = 0 |
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tcoupl = No |
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nsttcouple = -1 |
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nh-chain-length = 0 |
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print-nose-hoover-chain-variables = false |
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pcoupl = No |
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pcoupltype = Isotropic |
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nstpcouple = -1 |
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tau-p = 1 |
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compressibility (3x3): |
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compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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ref-p (3x3): |
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ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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refcoord-scaling = No |
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posres-com (3): |
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posres-com[0]= 0.00000e+00 |
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posres-com[1]= 0.00000e+00 |
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posres-com[2]= 0.00000e+00 |
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posres-comB (3): |
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posres-comB[0]= 0.00000e+00 |
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posres-comB[1]= 0.00000e+00 |
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posres-comB[2]= 0.00000e+00 |
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QMMM = false |
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qm-opts: |
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ngQM = 0 |
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constraint-algorithm = Lincs |
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continuation = false |
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Shake-SOR = false |
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shake-tol = 0.0001 |
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lincs-order = 4 |
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lincs-iter = 1 |
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lincs-warnangle = 30 |
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nwall = 0 |
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wall-type = 9-3 |
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wall-r-linpot = -1 |
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wall-atomtype[0] = -1 |
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wall-atomtype[1] = -1 |
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wall-density[0] = 0 |
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wall-density[1] = 0 |
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wall-ewald-zfac = 3 |
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pull = false |
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awh = false |
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rotation = false |
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interactiveMD = false |
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disre = No |
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disre-weighting = Conservative |
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disre-mixed = false |
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dr-fc = 1000 |
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dr-tau = 0 |
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nstdisreout = 100 |
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orire-fc = 0 |
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orire-tau = 0 |
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nstorireout = 100 |
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free-energy = no |
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cos-acceleration = 0 |
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deform (3x3): |
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deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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simulated-tempering = false |
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swapcoords = no |
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userint1 = 0 |
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userint2 = 0 |
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userint3 = 0 |
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userint4 = 0 |
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userreal1 = 0 |
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userreal2 = 0 |
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userreal3 = 0 |
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userreal4 = 0 |
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applied-forces: |
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electric-field: |
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x: |
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E0 = 0 |
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omega = 0 |
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t0 = 0 |
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sigma = 0 |
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y: |
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E0 = 0 |
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omega = 0 |
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t0 = 0 |
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sigma = 0 |
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z: |
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E0 = 0 |
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omega = 0 |
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t0 = 0 |
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sigma = 0 |
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density-guided-simulation: |
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active = false |
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group = protein |
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similarity-measure = inner-product |
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atom-spreading-weight = unity |
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force-constant = 1e+09 |
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gaussian-transform-spreading-width = 0.2 |
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gaussian-transform-spreading-range-in-multiples-of-width = 4 |
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reference-density-filename = reference.mrc |
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nst = 1 |
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normalize-densities = true |
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adaptive-force-scaling = false |
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adaptive-force-scaling-time-constant = 4 |
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shift-vector = |
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transformation-matrix = |
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grpopts: |
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nrdf: 1209 |
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ref-t: 0 |
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tau-t: 0 |
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annealing: No |
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annealing-npoints: 0 |
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acc: 0 0 0 |
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nfreeze: N N N |
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energygrp-flags[ 0]: 0 |
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Using 1 MPI thread |
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Using 1 OpenMP thread |
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NOTE: Thread affinity was not set. |
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System total charge: -0.000 |
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Will do PME sum in reciprocal space for electrostatic interactions. |
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|
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen |
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A smooth particle mesh Ewald method |
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J. Chem. Phys. 103 (1995) pp. 8577-8592 |
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-------- -------- --- Thank You --- -------- -------- |
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Using a Gaussian width (1/beta) of 0.227763 nm for Ewald |
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Potential shift: LJ r^-12: -5.952e+01 r^-6: -7.715e+00, Ewald -1.406e-05 |
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Initialized non-bonded Ewald tables, spacing: 7.87e-04 size: 905 |
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Generated table with 873 data points for 1-4 COUL. |
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Tabscale = 500 points/nm |
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Generated table with 873 data points for 1-4 LJ6. |
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Tabscale = 500 points/nm |
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Generated table with 873 data points for 1-4 LJ12. |
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Tabscale = 500 points/nm |
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Using SIMD 4x8 nonbonded short-range kernels |
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Using a 4x8 pair-list setup: |
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updated every 5 steps, buffer 0.036 nm, rlist 0.747 nm |
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Using Lorentz-Berthelot Lennard-Jones combination rule |
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Removing pbc first time |
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Note that activating steepest-descent energy minimization via the integrator .mdp option and the command gmx mdrun may be available in a different form in a future version of GROMACS, e.g. gmx minimize and an .mdp option. |
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Initiating Steepest Descents |
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Started Steepest Descents on rank 0 Thu Apr 28 23:05:06 2022 |
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Steepest Descents: |
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Tolerance (Fmax) = 1.00000e+02 |
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Number of steps = 50000 |
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Step Time |
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0 0.00000 |
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Energies (kJ/mol) |
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Bond Angle Proper Dih. Improper Dih. LJ-14 |
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1.27511e+02 1.20132e+02 5.71891e-04 6.10646e-04 -6.94878e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-3.66112e+03 4.75852e+10 1.99879e+02 8.75465e+02 4.75852e+10 |
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Pressure (bar) |
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7.39584e+11 |
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Step Time |
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1 1.00000 |
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Energies (kJ/mol) |
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Bond Angle Proper Dih. Improper Dih. LJ-14 |
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1.45908e+02 1.25623e+02 5.77079e-04 6.17230e-04 -6.94879e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-3.66112e+03 6.11978e+08 -4.42809e+02 8.74625e+02 6.11976e+08 |
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Pressure (bar) |
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9.51207e+09 |
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Step Time |
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2 2.00000 |
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Energies (kJ/mol) |
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Bond Angle Proper Dih. Improper Dih. LJ-14 |
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2.46345e+02 1.48021e+02 5.68228e-03 7.31842e-03 -6.95025e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-3.66140e+03 6.89003e+07 -9.94609e+02 8.73495e+02 6.88969e+07 |
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Pressure (bar) |
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1.07110e+09 |
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Step Time |
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3 3.00000 |
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|
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Energies (kJ/mol) |
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Bond Angle Proper Dih. Improper Dih. LJ-14 |
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3.79711e+02 1.81700e+02 5.76356e-01 4.99901e-01 -6.95629e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-3.66407e+03 1.00414e+07 -1.18887e+03 8.74343e+02 1.00380e+07 |
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Pressure (bar) |
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1.56197e+08 |
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Step Time |
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4 4.00000 |
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|
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Energies (kJ/mol) |
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Bond Angle Proper Dih. Improper Dih. LJ-14 |
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8.13298e+02 2.44432e+02 8.19077e-01 5.41949e-01 -6.95034e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-3.66418e+03 2.30089e+06 -1.99918e+03 8.74690e+02 2.29716e+06 |
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Pressure (bar) |
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3.58451e+07 |
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|
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Step Time |
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5 5.00000 |
|
|
|
Energies (kJ/mol) |
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Bond Angle Proper Dih. Improper Dih. LJ-14 |
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9.89662e+02 2.65159e+02 5.08729e+00 4.66507e+00 -6.94281e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-3.66581e+03 5.59789e+05 -1.75833e+03 8.76769e+02 5.56499e+05 |
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Pressure (bar) |
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8.76191e+06 |
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|
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Step Time |
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6 6.00000 |
|
|
|
Energies (kJ/mol) |
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Bond Angle Proper Dih. Improper Dih. LJ-14 |
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2.28999e+03 4.16752e+02 1.01545e+01 7.11188e+00 -6.88803e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-3.66853e+03 1.26748e+05 -1.69945e+03 8.77478e+02 1.24975e+05 |
|
Pressure (bar) |
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2.00917e+06 |
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|
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Step Time |
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7 7.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
3.75666e+03 6.60583e+02 2.24175e+01 1.54032e+01 -6.79847e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.67079e+03 2.72578e+04 -6.38419e+02 8.86890e+02 2.82838e+04 |
|
Pressure (bar) |
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4.45386e+05 |
|
|
|
Step Time |
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8 8.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.36223e+03 1.17917e+03 3.15208e+01 2.30159e+01 -6.64435e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-3.67514e+03 9.72499e+03 -4.25057e+02 9.20024e+02 1.51341e+04 |
|
Pressure (bar) |
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1.45723e+05 |
|
|
|
Step Time |
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9 9.00000 |
|
|
|
Energies (kJ/mol) |
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Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.35360e+03 1.05482e+03 3.01348e+01 2.30995e+01 -6.78497e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-3.67458e+03 6.47738e+03 -6.55706e+02 9.18313e+02 9.52028e+03 |
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Pressure (bar) |
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1.00038e+05 |
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|
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Step Time |
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10 10.00000 |
|
|
|
Energies (kJ/mol) |
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Bond Angle Proper Dih. Improper Dih. LJ-14 |
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2.48340e+03 8.31981e+02 2.78888e+01 2.56119e+01 -6.95291e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-3.67260e+03 8.39737e+03 -1.06444e+03 9.08976e+02 7.93124e+03 |
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Pressure (bar) |
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1.34496e+05 |
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|
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Step Time |
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11 11.00000 |
|
|
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Energies (kJ/mol) |
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Bond Angle Proper Dih. Improper Dih. LJ-14 |
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4.72811e+03 1.09065e+03 3.03131e+01 2.69800e+01 -6.94306e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-3.67331e+03 3.79708e+03 -3.88717e+02 9.28297e+02 6.53245e+03 |
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Pressure (bar) |
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4.89801e+04 |
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|
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Step Time |
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12 12.00000 |
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|
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Step Time |
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13 13.00000 |
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|
|
Energies (kJ/mol) |
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Bond Angle Proper Dih. Improper Dih. LJ-14 |
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1.65027e+03 8.19871e+02 3.03736e+01 2.72763e+01 -6.93832e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-3.67362e+03 3.33957e+03 -3.63271e+02 9.00070e+02 2.72360e+03 |
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Pressure (bar) |
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5.78738e+04 |
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|
|
Step Time |
|
14 14.00000 |
|
|
|
Step Time |
|
15 15.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.11187e+02 6.24876e+02 3.19434e+01 2.84510e+01 -6.93375e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.67343e+03 3.57261e+03 -3.35915e+02 8.69593e+02 1.72239e+03 |
|
Pressure (bar) |
|
6.81373e+04 |
|
|
|
Step Time |
|
16 16.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
1.14124e+03 6.96482e+02 3.14891e+01 2.82570e+01 -6.93403e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.67348e+03 2.57966e+03 -2.19908e+02 8.70447e+02 1.44725e+03 |
|
Pressure (bar) |
|
4.81234e+04 |
|
|
|
Step Time |
|
17 17.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
3.33234e+02 4.95082e+02 3.03686e+01 2.78910e+01 -6.93413e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.67311e+03 3.42356e+03 -2.60056e+02 8.48227e+02 1.21826e+03 |
|
Pressure (bar) |
|
6.83033e+04 |
|
|
|
Step Time |
|
18 18.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.68955e+02 6.17489e+02 3.07161e+01 2.81044e+01 -6.93211e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.67265e+03 2.10284e+03 -1.58799e+02 8.55095e+02 7.64812e+02 |
|
Pressure (bar) |
|
4.15237e+04 |
|
|
|
Step Time |
|
19 19.00000 |
|
|
|
Step Time |
|
20 20.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
2.86070e+02 4.72931e+02 3.03323e+01 2.80997e+01 -6.92951e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.67185e+03 2.07449e+03 -2.11710e+02 8.35890e+02 -1.62679e+02 |
|
Pressure (bar) |
|
4.65873e+04 |
|
|
|
Step Time |
|
21 21.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
3.30891e+02 3.84084e+02 3.22285e+01 3.05944e+01 -6.90841e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66677e+03 1.39096e+03 -3.07393e+02 7.94693e+02 -1.01761e+03 |
|
Pressure (bar) |
|
3.33617e+04 |
|
|
|
Step Time |
|
22 22.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
2.11603e+02 3.03693e+02 3.13824e+01 3.05242e+01 -6.90763e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66557e+03 1.32298e+03 -3.40275e+02 7.85404e+02 -1.32716e+03 |
|
Pressure (bar) |
|
3.58872e+04 |
|
|
|
Step Time |
|
23 23.00000 |
|
|
|
Step Time |
|
24 24.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
1.33350e+02 3.05285e+02 3.22727e+01 3.14107e+01 -6.90186e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66435e+03 1.07957e+03 -3.49313e+02 7.75287e+02 -1.66340e+03 |
|
Pressure (bar) |
|
3.03751e+04 |
|
|
|
Step Time |
|
25 25.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
3.24476e+02 2.17625e+02 3.32563e+01 3.40362e+01 -6.88669e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65917e+03 1.04594e+03 -4.34221e+02 7.23238e+02 -1.72171e+03 |
|
Pressure (bar) |
|
3.11890e+04 |
|
|
|
Step Time |
|
26 26.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.54684e+01 2.09934e+02 3.46745e+01 3.52233e+01 -6.88336e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65865e+03 7.19538e+02 -4.47908e+02 7.23380e+02 -2.29523e+03 |
|
Pressure (bar) |
|
2.35795e+04 |
|
|
|
Step Time |
|
27 27.00000 |
|
|
|
Step Time |
|
28 28.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
1.66383e+02 1.78983e+02 3.65940e+01 3.76122e+01 -6.88093e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65700e+03 6.40231e+02 -4.98242e+02 6.92215e+02 -2.41011e+03 |
|
Pressure (bar) |
|
2.38509e+04 |
|
|
|
Step Time |
|
29 29.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
1.34038e+02 1.70714e+02 3.78735e+01 3.89107e+01 -6.87643e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65596e+03 5.39187e+02 -5.25581e+02 6.85685e+02 -2.58201e+03 |
|
Pressure (bar) |
|
1.93716e+04 |
|
|
|
Step Time |
|
30 30.00000 |
|
|
|
Step Time |
|
31 31.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.97874e+01 1.65783e+02 3.90027e+01 4.01499e+01 -6.88290e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65668e+03 4.98240e+02 -5.47036e+02 6.72232e+02 -2.69540e+03 |
|
Pressure (bar) |
|
2.01784e+04 |
|
|
|
Step Time |
|
32 32.00000 |
|
|
|
Step Time |
|
33 33.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
1.17172e+02 1.53189e+02 3.94298e+01 4.08180e+01 -6.87371e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65485e+03 4.59765e+02 -5.67829e+02 6.62350e+02 -2.75683e+03 |
|
Pressure (bar) |
|
1.84020e+04 |
|
|
|
Step Time |
|
34 34.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
1.29743e+02 1.67248e+02 4.11213e+01 4.21974e+01 -6.88773e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65694e+03 4.22279e+02 -5.82947e+02 6.55561e+02 -2.78863e+03 |
|
Pressure (bar) |
|
1.82109e+04 |
|
|
|
Step Time |
|
35 35.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
1.55396e+02 1.51129e+02 4.09035e+01 4.25630e+01 -6.87281e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65434e+03 4.04625e+02 -6.02524e+02 6.45599e+02 -2.82352e+03 |
|
Pressure (bar) |
|
1.70334e+04 |
|
|
|
Step Time |
|
36 36.00000 |
|
|
|
Step Time |
|
37 37.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.34473e+01 1.39187e+02 4.18427e+01 4.31540e+01 -6.88351e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65590e+03 3.84102e+02 -6.08986e+02 6.42547e+02 -2.96749e+03 |
|
Pressure (bar) |
|
1.73234e+04 |
|
|
|
Step Time |
|
38 38.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
1.64845e+02 1.43073e+02 4.39715e+01 4.57867e+01 -6.87628e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65436e+03 3.02001e+02 -6.72642e+02 6.13576e+02 -3.02063e+03 |
|
Pressure (bar) |
|
1.44164e+04 |
|
|
|
Step Time |
|
39 39.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.57477e+01 1.32098e+02 4.51615e+01 4.63935e+01 -6.89212e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65645e+03 2.79216e+02 -6.79063e+02 6.10407e+02 -3.15338e+03 |
|
Pressure (bar) |
|
1.49023e+04 |
|
|
|
Step Time |
|
40 40.00000 |
|
|
|
Step Time |
|
41 41.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.35467e+01 1.23469e+02 4.51223e+01 4.66328e+01 -6.88567e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65550e+03 2.68823e+02 -6.92367e+02 6.03414e+02 -3.20374e+03 |
|
Pressure (bar) |
|
1.44488e+04 |
|
|
|
Step Time |
|
42 42.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
1.01146e+02 1.33254e+02 4.63999e+01 4.75150e+01 -6.89757e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65701e+03 2.39445e+02 -7.09816e+02 5.96301e+02 -3.20967e+03 |
|
Pressure (bar) |
|
1.40432e+04 |
|
|
|
Step Time |
|
43 43.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.18633e+01 1.22554e+02 4.62085e+01 4.76903e+01 -6.88807e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65564e+03 2.32016e+02 -7.24197e+02 5.88845e+02 -3.26754e+03 |
|
Pressure (bar) |
|
1.34972e+04 |
|
|
|
Step Time |
|
44 44.00000 |
|
|
|
Step Time |
|
45 45.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.97738e+01 1.18582e+02 4.68191e+01 4.80505e+01 -6.89571e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65665e+03 2.17755e+02 -7.31661e+02 5.85903e+02 -3.32832e+03 |
|
Pressure (bar) |
|
1.35359e+04 |
|
|
|
Step Time |
|
46 46.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.81299e+01 1.21856e+02 4.73643e+01 4.87379e+01 -6.89167e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65594e+03 1.92529e+02 -7.61179e+02 5.72384e+02 -3.34301e+03 |
|
Pressure (bar) |
|
1.24561e+04 |
|
|
|
Step Time |
|
47 47.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.41031e+01 1.18055e+02 4.81028e+01 4.91736e+01 -6.90165e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65727e+03 1.76614e+02 -7.69136e+02 5.69487e+02 -3.40777e+03 |
|
Pressure (bar) |
|
1.25667e+04 |
|
|
|
Step Time |
|
48 48.00000 |
|
|
|
Step Time |
|
49 49.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.00341e+01 1.12091e+02 4.81175e+01 4.92957e+01 -6.89782e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65670e+03 1.70179e+02 -7.79811e+02 5.64143e+02 -3.44954e+03 |
|
Pressure (bar) |
|
1.22643e+04 |
|
|
|
Step Time |
|
50 50.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.13210e+01 1.18863e+02 4.90589e+01 4.99925e+01 -6.90625e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65776e+03 1.45651e+02 -8.00397e+02 5.55993e+02 -3.46418e+03 |
|
Pressure (bar) |
|
1.17939e+04 |
|
|
|
Step Time |
|
51 51.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.88183e+01 1.10629e+02 4.90047e+01 5.00702e+01 -6.90050e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65692e+03 1.40912e+02 -8.11787e+02 5.50091e+02 -3.51608e+03 |
|
Pressure (bar) |
|
1.14795e+04 |
|
|
|
Step Time |
|
52 52.00000 |
|
|
|
Step Time |
|
53 53.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.80809e+01 1.09434e+02 4.94289e+01 5.03609e+01 -6.90574e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65761e+03 1.29861e+02 -8.20207e+02 5.46871e+02 -3.55068e+03 |
|
Pressure (bar) |
|
1.14172e+04 |
|
|
|
Step Time |
|
54 54.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.79903e+01 1.09967e+02 4.97446e+01 5.06835e+01 -6.90305e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65716e+03 1.16981e+02 -8.40007e+02 5.37904e+02 -3.57080e+03 |
|
Pressure (bar) |
|
1.08228e+04 |
|
|
|
Step Time |
|
55 55.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.90957e+01 1.09654e+02 5.02533e+01 5.10380e+01 -6.91006e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65808e+03 1.04661e+02 -8.49041e+02 5.34673e+02 -3.60466e+03 |
|
Pressure (bar) |
|
1.07899e+04 |
|
|
|
Step Time |
|
56 56.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.75100e+01 1.11600e+02 5.04265e+01 5.12408e+01 -6.90503e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65733e+03 9.69640e+01 -8.65803e+02 5.26850e+02 -3.60545e+03 |
|
Pressure (bar) |
|
1.02157e+04 |
|
|
|
Step Time |
|
57 57.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.59475e+01 1.13521e+02 5.10401e+01 5.16806e+01 -6.91456e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65860e+03 8.32798e+01 -8.74955e+02 5.23971e+02 -3.63103e+03 |
|
Pressure (bar) |
|
1.02133e+04 |
|
|
|
Step Time |
|
58 58.00000 |
|
|
|
Step Time |
|
59 59.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.37985e+01 1.02672e+02 5.10047e+01 5.16729e+01 -6.91047e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65802e+03 8.10663e+01 -8.82732e+02 5.19959e+02 -3.69749e+03 |
|
Pressure (bar) |
|
1.00935e+04 |
|
|
|
Step Time |
|
60 60.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
1.20094e+02 1.17453e+02 5.23466e+01 5.27206e+01 -6.92138e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65939e+03 4.70594e+01 -9.24839e+02 5.03915e+02 -3.69756e+03 |
|
Pressure (bar) |
|
9.08851e+03 |
|
|
|
Step Time |
|
61 61.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.07693e+01 1.00286e+02 5.22916e+01 5.26707e+01 -6.91478e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65845e+03 4.61798e+01 -9.33202e+02 4.99259e+02 -3.79711e+03 |
|
Pressure (bar) |
|
9.04825e+03 |
|
|
|
Step Time |
|
62 62.00000 |
|
|
|
Step Time |
|
63 63.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.03424e+01 1.03060e+02 5.27054e+01 5.29887e+01 -6.92113e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65930e+03 3.54725e+01 -9.44636e+02 4.94760e+02 -3.81152e+03 |
|
Pressure (bar) |
|
8.97353e+03 |
|
|
|
Step Time |
|
64 64.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.03361e+01 1.00415e+02 5.28509e+01 5.30773e+01 -6.91644e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65861e+03 3.17977e+01 -9.56388e+02 4.89697e+02 -3.83374e+03 |
|
Pressure (bar) |
|
8.62978e+03 |
|
|
|
Step Time |
|
65 65.00000 |
|
|
|
Step Time |
|
66 66.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.23418e+01 9.75973e+01 5.30417e+01 5.32276e+01 -6.92080e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65920e+03 2.61407e+01 -9.61815e+02 4.87630e+02 -3.86796e+03 |
|
Pressure (bar) |
|
8.68483e+03 |
|
|
|
Step Time |
|
67 67.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.77387e+01 9.97410e+01 5.36809e+01 5.36593e+01 -6.91952e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65895e+03 1.10820e+01 -9.91830e+02 4.75938e+02 -3.89586e+03 |
|
Pressure (bar) |
|
7.95413e+03 |
|
|
|
Step Time |
|
68 68.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.01584e+01 9.75519e+01 5.39158e+01 5.38597e+01 -6.92603e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65983e+03 4.31611e+00 -9.98023e+02 4.73448e+02 -3.93153e+03 |
|
Pressure (bar) |
|
8.08268e+03 |
|
|
|
Step Time |
|
69 69.00000 |
|
|
|
Step Time |
|
70 70.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.40961e+01 9.47730e+01 5.40465e+01 5.39244e+01 -6.92346e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65946e+03 1.44701e+00 -1.00637e+03 4.70115e+02 -3.95434e+03 |
|
Pressure (bar) |
|
7.89121e+03 |
|
|
|
Step Time |
|
71 71.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.86693e+01 9.82857e+01 5.44764e+01 5.42508e+01 -6.92959e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66027e+03 -9.30857e+00 -1.02255e+03 4.63961e+02 -3.96942e+03 |
|
Pressure (bar) |
|
7.70101e+03 |
|
|
|
Step Time |
|
72 72.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.80967e+01 9.40737e+01 5.46051e+01 5.42986e+01 -6.92518e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65964e+03 -1.15204e+01 -1.03148e+03 4.60562e+02 -3.99793e+03 |
|
Pressure (bar) |
|
7.46655e+03 |
|
|
|
Step Time |
|
73 73.00000 |
|
|
|
Step Time |
|
74 74.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.36316e+01 9.38361e+01 5.47840e+01 5.44399e+01 -6.92931e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66020e+03 -1.65565e+01 -1.03838e+03 4.57847e+02 -4.01752e+03 |
|
Pressure (bar) |
|
7.46931e+03 |
|
|
|
Step Time |
|
75 75.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.11555e+01 9.35505e+01 5.50648e+01 5.45972e+01 -6.92668e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65981e+03 -2.20459e+01 -1.05290e+03 4.52614e+02 -4.03469e+03 |
|
Pressure (bar) |
|
7.11578e+03 |
|
|
|
Step Time |
|
76 76.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.97108e+01 9.43895e+01 5.52711e+01 5.47665e+01 -6.93269e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66062e+03 -2.78985e+01 -1.06067e+03 4.49490e+02 -4.05249e+03 |
|
Pressure (bar) |
|
7.15282e+03 |
|
|
|
Step Time |
|
77 77.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.80913e+01 9.38346e+01 5.54964e+01 5.48712e+01 -6.92756e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65989e+03 -3.13050e+01 -1.07302e+03 4.45309e+02 -4.06354e+03 |
|
Pressure (bar) |
|
6.77360e+03 |
|
|
|
Step Time |
|
78 78.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.30403e+01 9.66941e+01 5.57188e+01 5.50658e+01 -6.93636e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66110e+03 -3.78220e+01 -1.08087e+03 4.42004e+02 -4.07420e+03 |
|
Pressure (bar) |
|
6.87019e+03 |
|
|
|
Step Time |
|
79 79.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.29227e+01 9.56750e+01 5.59363e+01 5.51466e+01 -6.92773e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65988e+03 -3.98861e+01 -1.09305e+03 4.38280e+02 -4.08178e+03 |
|
Pressure (bar) |
|
6.39182e+03 |
|
|
|
Step Time |
|
80 80.00000 |
|
|
|
Step Time |
|
81 81.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.16447e+01 9.06684e+01 5.60073e+01 5.52205e+01 -6.93416e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66077e+03 -4.35337e+01 -1.09643e+03 4.36509e+02 -4.12762e+03 |
|
Pressure (bar) |
|
6.62029e+03 |
|
|
|
Step Time |
|
82 82.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.92824e+01 9.52316e+01 5.68833e+01 5.57183e+01 -6.93032e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66018e+03 -5.96801e+01 -1.14041e+03 4.22373e+02 -4.15771e+03 |
|
Pressure (bar) |
|
5.58128e+03 |
|
|
|
Step Time |
|
83 83.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.58954e+01 9.03429e+01 5.69375e+01 5.57870e+01 -6.93960e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66146e+03 -6.34874e+01 -1.14321e+03 4.20126e+02 -4.20601e+03 |
|
Pressure (bar) |
|
5.97800e+03 |
|
|
|
Step Time |
|
84 84.00000 |
|
|
|
Step Time |
|
85 85.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.98224e+01 8.93700e+01 5.71283e+01 5.58700e+01 -6.93471e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66078e+03 -6.63458e+01 -1.15383e+03 4.16967e+02 -4.21873e+03 |
|
Pressure (bar) |
|
5.69698e+03 |
|
|
|
Step Time |
|
86 86.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.83464e+01 9.04413e+01 5.72414e+01 5.59554e+01 -6.94170e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66174e+03 -7.04206e+01 -1.16020e+03 4.14066e+02 -4.23325e+03 |
|
Pressure (bar) |
|
5.81796e+03 |
|
|
|
Step Time |
|
87 87.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.88976e+01 9.03161e+01 5.74587e+01 5.60489e+01 -6.93417e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66069e+03 -7.31497e+01 -1.17245e+03 4.10982e+02 -4.23951e+03 |
|
Pressure (bar) |
|
5.37220e+03 |
|
|
|
Step Time |
|
88 88.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.39625e+01 9.13666e+01 5.75441e+01 5.61217e+01 -6.94422e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66208e+03 -7.72314e+01 -1.17750e+03 4.08112e+02 -4.25664e+03 |
|
Pressure (bar) |
|
5.62218e+03 |
|
|
|
Step Time |
|
89 89.00000 |
|
|
|
Step Time |
|
90 90.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.31745e+01 8.75518e+01 5.76461e+01 5.61577e+01 -6.93851e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66128e+03 -7.84164e+01 -1.18408e+03 4.06656e+02 -4.27952e+03 |
|
Pressure (bar) |
|
5.38659e+03 |
|
|
|
Step Time |
|
91 91.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.64499e+01 9.14104e+01 5.79183e+01 5.63079e+01 -6.94641e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66237e+03 -8.58221e+01 -1.20084e+03 4.00373e+02 -4.29352e+03 |
|
Pressure (bar) |
|
5.33552e+03 |
|
|
|
Step Time |
|
92 92.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.84227e+01 8.75568e+01 5.80531e+01 5.63635e+01 -6.93777e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66116e+03 -8.71305e+01 -1.20915e+03 3.98816e+02 -4.31517e+03 |
|
Pressure (bar) |
|
4.98522e+03 |
|
|
|
Step Time |
|
93 93.00000 |
|
|
|
Step Time |
|
94 94.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.31986e+01 8.75009e+01 5.81071e+01 5.63905e+01 -6.94328e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66192e+03 -8.95954e+01 -1.21333e+03 3.96714e+02 -4.32988e+03 |
|
Pressure (bar) |
|
5.12150e+03 |
|
|
|
Step Time |
|
95 95.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.40752e+01 8.79520e+01 5.83640e+01 5.65124e+01 -6.93704e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66105e+03 -9.40763e+01 -1.22966e+03 3.92547e+02 -4.34227e+03 |
|
Pressure (bar) |
|
4.65918e+03 |
|
|
|
Step Time |
|
96 96.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.47065e+01 8.75248e+01 5.83991e+01 5.65241e+01 -6.94504e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66216e+03 -9.65957e+01 -1.23307e+03 3.90304e+02 -4.36132e+03 |
|
Pressure (bar) |
|
4.90361e+03 |
|
|
|
Step Time |
|
97 97.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.34448e+01 8.91257e+01 5.86510e+01 5.66469e+01 -6.93563e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66085e+03 -1.00388e+02 -1.24900e+03 3.86829e+02 -4.36247e+03 |
|
Pressure (bar) |
|
4.32705e+03 |
|
|
|
Step Time |
|
98 98.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.82275e+01 8.81378e+01 5.86645e+01 5.66387e+01 -6.94727e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66247e+03 -1.03067e+02 -1.25152e+03 3.84298e+02 -4.38804e+03 |
|
Pressure (bar) |
|
4.72200e+03 |
|
|
|
Step Time |
|
99 99.00000 |
|
|
|
Step Time |
|
100 100.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.60404e+01 8.60781e+01 5.87775e+01 5.66936e+01 -6.94028e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66149e+03 -1.04593e+02 -1.25925e+03 3.82961e+02 -4.40172e+03 |
|
Pressure (bar) |
|
4.40454e+03 |
|
|
|
Step Time |
|
101 101.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.11774e+01 8.86311e+01 5.88668e+01 5.67151e+01 -6.94882e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66268e+03 -1.08243e+02 -1.26672e+03 3.79440e+02 -4.40976e+03 |
|
Pressure (bar) |
|
4.56759e+03 |
|
|
|
Step Time |
|
102 102.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.18322e+01 8.65637e+01 5.90047e+01 5.67896e+01 -6.93853e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66124e+03 -1.09844e+02 -1.27602e+03 3.78175e+02 -4.42168e+03 |
|
Pressure (bar) |
|
4.11409e+03 |
|
|
|
Step Time |
|
103 103.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.71957e+01 8.98994e+01 5.90534e+01 5.67812e+01 -6.95097e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66297e+03 -1.13072e+02 -1.28086e+03 3.74851e+02 -4.42607e+03 |
|
Pressure (bar) |
|
4.44269e+03 |
|
|
|
Step Time |
|
104 104.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.33073e+01 8.82022e+01 5.92209e+01 5.68848e+01 -6.93589e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66087e+03 -1.14600e+02 -1.29181e+03 3.73895e+02 -4.43271e+03 |
|
Pressure (bar) |
|
3.79312e+03 |
|
|
|
Step Time |
|
105 105.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.94532e+01 9.25974e+01 5.92376e+01 5.68441e+01 -6.95407e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66340e+03 -1.17754e+02 -1.29445e+03 3.70336e+02 -4.43409e+03 |
|
Pressure (bar) |
|
4.33760e+03 |
|
|
|
Step Time |
|
106 106.00000 |
|
|
|
Step Time |
|
107 107.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.35944e+01 8.51093e+01 5.93180e+01 5.68980e+01 -6.94302e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66187e+03 -1.18461e+02 -1.30081e+03 3.70060e+02 -4.47310e+03 |
|
Pressure (bar) |
|
3.98083e+03 |
|
|
|
Step Time |
|
108 108.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.34589e+01 9.30502e+01 5.96835e+01 5.69614e+01 -6.95598e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66367e+03 -1.29385e+02 -1.33216e+03 3.59154e+02 -4.48986e+03 |
|
Pressure (bar) |
|
3.86771e+03 |
|
|
|
Step Time |
|
109 109.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.02557e+01 8.52106e+01 5.97891e+01 5.70582e+01 -6.93935e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66136e+03 -1.30251e+02 -1.34024e+03 3.59177e+02 -4.52730e+03 |
|
Pressure (bar) |
|
3.34150e+03 |
|
|
|
Step Time |
|
110 110.00000 |
|
|
|
Step Time |
|
111 111.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.78449e+01 8.63354e+01 5.98065e+01 5.70110e+01 -6.94920e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66274e+03 -1.32280e+02 -1.34325e+03 3.56603e+02 -4.53761e+03 |
|
Pressure (bar) |
|
3.66757e+03 |
|
|
|
Step Time |
|
112 112.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.69547e+01 8.60072e+01 5.99347e+01 5.71003e+01 -6.93689e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66102e+03 -1.34352e+02 -1.35402e+03 3.55469e+02 -4.54087e+03 |
|
Pressure (bar) |
|
3.10739e+03 |
|
|
|
Step Time |
|
113 113.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.26377e+01 8.74553e+01 5.99340e+01 5.70233e+01 -6.95126e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66303e+03 -1.36394e+02 -1.35590e+03 3.52571e+02 -4.55265e+03 |
|
Pressure (bar) |
|
3.58387e+03 |
|
|
|
Step Time |
|
114 114.00000 |
|
|
|
Step Time |
|
115 115.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.49201e+01 8.42289e+01 5.99991e+01 5.70782e+01 -6.94232e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66179e+03 -1.37372e+02 -1.36190e+03 3.52255e+02 -4.56952e+03 |
|
Pressure (bar) |
|
3.24182e+03 |
|
|
|
Step Time |
|
116 116.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.62154e+01 8.81273e+01 6.01009e+01 5.70333e+01 -6.95235e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66319e+03 -1.41873e+02 -1.37369e+03 3.47271e+02 -4.57695e+03 |
|
Pressure (bar) |
|
3.40334e+03 |
|
|
|
Step Time |
|
117 117.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.91624e+01 8.43862e+01 6.01833e+01 5.71159e+01 -6.93932e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66138e+03 -1.43002e+02 -1.38135e+03 3.47145e+02 -4.59468e+03 |
|
Pressure (bar) |
|
2.90952e+03 |
|
|
|
Step Time |
|
118 118.00000 |
|
|
|
Step Time |
|
119 119.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.51715e+01 8.47692e+01 6.01934e+01 5.70673e+01 -6.94686e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66243e+03 -1.44452e+02 -1.38380e+03 3.45166e+02 -4.60526e+03 |
|
Pressure (bar) |
|
3.15356e+03 |
|
|
|
Step Time |
|
120 120.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.39249e+01 8.48791e+01 6.03079e+01 5.71344e+01 -6.93702e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66106e+03 -1.47134e+02 -1.39575e+03 3.43392e+02 -4.61125e+03 |
|
Pressure (bar) |
|
2.66210e+03 |
|
|
|
Step Time |
|
121 121.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.70645e+01 8.52034e+01 6.03066e+01 5.70602e+01 -6.94806e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66260e+03 -1.48605e+02 -1.39732e+03 3.41073e+02 -4.62477e+03 |
|
Pressure (bar) |
|
3.04484e+03 |
|
|
|
Step Time |
|
122 122.00000 |
|
|
|
Step Time |
|
123 123.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.58845e+01 8.37187e+01 6.03620e+01 5.71035e+01 -6.94101e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66163e+03 -1.49813e+02 -1.40343e+03 3.40483e+02 -4.63426e+03 |
|
Pressure (bar) |
|
2.74561e+03 |
|
|
|
Step Time |
|
124 124.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.87748e+01 8.55425e+01 6.04030e+01 5.70486e+01 -6.94876e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66271e+03 -1.52275e+02 -1.40953e+03 3.37456e+02 -4.64224e+03 |
|
Pressure (bar) |
|
2.93467e+03 |
|
|
|
Step Time |
|
125 125.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.90566e+01 8.38643e+01 6.04708e+01 5.71129e+01 -6.93857e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66129e+03 -1.53634e+02 -1.41707e+03 3.36994e+02 -4.65144e+03 |
|
Pressure (bar) |
|
2.51070e+03 |
|
|
|
Step Time |
|
126 126.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.22610e+01 8.63600e+01 6.04892e+01 5.70318e+01 -6.95012e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66291e+03 -1.55632e+02 -1.42061e+03 3.34060e+02 -4.65590e+03 |
|
Pressure (bar) |
|
2.85759e+03 |
|
|
|
Step Time |
|
127 127.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.55567e+01 8.46494e+01 6.05725e+01 5.71291e+01 -6.93541e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66086e+03 -1.57062e+02 -1.42972e+03 3.33933e+02 -4.66274e+03 |
|
Pressure (bar) |
|
2.25230e+03 |
|
|
|
Step Time |
|
128 128.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.94959e+01 8.80751e+01 6.05748e+01 5.70116e+01 -6.95242e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66323e+03 -1.58877e+02 -1.43123e+03 3.30668e+02 -4.66446e+03 |
|
Pressure (bar) |
|
2.80533e+03 |
|
|
|
Step Time |
|
129 129.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.87707e+01 8.67915e+01 6.06795e+01 5.71609e+01 -6.93118e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66028e+03 -1.60309e+02 -1.44220e+03 3.31145e+02 -4.66518e+03 |
|
Pressure (bar) |
|
1.93789e+03 |
|
|
|
Step Time |
|
130 130.00000 |
|
|
|
Step Time |
|
131 131.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.47336e+01 8.34987e+01 6.06565e+01 5.70616e+01 -6.94360e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66202e+03 -1.61209e+02 -1.44173e+03 3.29100e+02 -4.69685e+03 |
|
Pressure (bar) |
|
2.44691e+03 |
|
|
|
Step Time |
|
132 132.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.92710e+01 9.01864e+01 6.10015e+01 5.71504e+01 -6.92499e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65947e+03 -1.72193e+02 -1.48770e+03 3.19894e+02 -4.70878e+03 |
|
Pressure (bar) |
|
1.08686e+03 |
|
|
|
Step Time |
|
133 133.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.65472e+01 8.35952e+01 6.09620e+01 5.69934e+01 -6.94364e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66207e+03 -1.73045e+02 -1.48497e+03 3.17103e+02 -4.76182e+03 |
|
Pressure (bar) |
|
1.95821e+03 |
|
|
|
Step Time |
|
134 134.00000 |
|
|
|
Step Time |
|
135 135.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.91624e+01 8.42241e+01 6.10413e+01 5.70535e+01 -6.93146e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66038e+03 -1.75610e+02 -1.49674e+03 3.15443e+02 -4.76274e+03 |
|
Pressure (bar) |
|
1.49334e+03 |
|
|
|
Step Time |
|
136 136.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.81999e+01 8.39786e+01 6.10295e+01 5.69397e+01 -6.94510e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66229e+03 -1.76637e+02 -1.49704e+03 3.13138e+02 -4.77962e+03 |
|
Pressure (bar) |
|
1.96854e+03 |
|
|
|
Step Time |
|
137 137.00000 |
|
|
|
Step Time |
|
138 138.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.81707e+01 8.25803e+01 6.10662e+01 5.69888e+01 -6.93637e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66108e+03 -1.77738e+02 -1.50347e+03 3.12848e+02 -4.78757e+03 |
|
Pressure (bar) |
|
1.59590e+03 |
|
|
|
Step Time |
|
139 139.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.05872e+01 8.45618e+01 6.10800e+01 5.68984e+01 -6.94606e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66243e+03 -1.79358e+02 -1.50700e+03 3.10248e+02 -4.79237e+03 |
|
Pressure (bar) |
|
1.88467e+03 |
|
|
|
Step Time |
|
140 140.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.24420e+01 8.29728e+01 6.11262e+01 5.69765e+01 -6.93345e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66069e+03 -1.80542e+02 -1.51473e+03 3.10202e+02 -4.79917e+03 |
|
Pressure (bar) |
|
1.37277e+03 |
|
|
|
Step Time |
|
141 141.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.52799e+01 8.57138e+01 6.11311e+01 5.68553e+01 -6.94783e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66269e+03 -1.81950e+02 -1.51631e+03 3.07345e+02 -4.80157e+03 |
|
Pressure (bar) |
|
1.84556e+03 |
|
|
|
Step Time |
|
142 142.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.11714e+01 8.42126e+01 6.11907e+01 5.69791e+01 -6.92962e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66017e+03 -1.83171e+02 -1.52573e+03 3.07793e+02 -4.80465e+03 |
|
Pressure (bar) |
|
1.11080e+03 |
|
|
|
Step Time |
|
143 143.00000 |
|
|
|
Step Time |
|
144 144.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.57304e+01 8.24791e+01 6.11781e+01 5.68855e+01 -6.94018e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66164e+03 -1.83844e+02 -1.52544e+03 3.06032e+02 -4.82556e+03 |
|
Pressure (bar) |
|
1.52933e+03 |
|
|
|
Step Time |
|
145 145.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.52199e+01 8.62825e+01 6.13704e+01 5.69046e+01 -6.92407e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65945e+03 -1.91659e+02 -1.56125e+03 2.99135e+02 -4.84037e+03 |
|
Pressure (bar) |
|
4.74838e+02 |
|
|
|
Step Time |
|
146 146.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.70465e+01 8.25035e+01 6.13476e+01 5.67633e+01 -6.94001e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66167e+03 -1.92322e+02 -1.55922e+03 2.96749e+02 -4.87574e+03 |
|
Pressure (bar) |
|
1.17863e+03 |
|
|
|
Step Time |
|
147 147.00000 |
|
|
|
Step Time |
|
148 148.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.56005e+01 8.25964e+01 6.13988e+01 5.68087e+01 -6.92947e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66022e+03 -1.94336e+02 -1.56958e+03 2.95397e+02 -4.87926e+03 |
|
Pressure (bar) |
|
7.55674e+02 |
|
|
|
Step Time |
|
149 149.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.82552e+01 8.27845e+01 6.13937e+01 5.67036e+01 -6.94116e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66185e+03 -1.95152e+02 -1.56995e+03 2.93375e+02 -4.89139e+03 |
|
Pressure (bar) |
|
1.16730e+03 |
|
|
|
Step Time |
|
150 150.00000 |
|
|
|
Step Time |
|
151 151.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.82319e+01 8.16010e+01 6.14179e+01 5.67443e+01 -6.93361e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66081e+03 -1.96034e+02 -1.57556e+03 2.93101e+02 -4.89824e+03 |
|
Pressure (bar) |
|
8.50196e+02 |
|
|
|
Step Time |
|
152 152.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.98843e+01 8.31675e+01 6.14307e+01 5.66572e+01 -6.94192e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66198e+03 -1.97379e+02 -1.57900e+03 2.90777e+02 -4.90338e+03 |
|
Pressure (bar) |
|
1.09998e+03 |
|
|
|
Step Time |
|
153 153.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.13199e+01 8.17827e+01 6.14622e+01 5.67235e+01 -6.93100e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66047e+03 -1.98347e+02 -1.58585e+03 2.90699e+02 -4.90961e+03 |
|
Pressure (bar) |
|
6.57334e+02 |
|
|
|
Step Time |
|
154 154.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.31148e+01 8.39703e+01 6.14691e+01 5.66097e+01 -6.94341e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66220e+03 -1.99495e+02 -1.58746e+03 2.88189e+02 -4.91275e+03 |
|
Pressure (bar) |
|
1.06814e+03 |
|
|
|
Step Time |
|
155 155.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.76416e+01 8.25510e+01 6.15109e+01 5.67162e+01 -6.92760e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66001e+03 -2.00503e+02 -1.59584e+03 2.88513e+02 -4.91635e+03 |
|
Pressure (bar) |
|
4.31572e+02 |
|
|
|
Step Time |
|
156 156.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.99849e+01 8.56475e+01 6.15129e+01 5.65606e+01 -6.94595e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66257e+03 -2.01561e+02 -1.59562e+03 2.85537e+02 -4.91745e+03 |
|
Pressure (bar) |
|
1.06293e+03 |
|
|
|
Step Time |
|
157 157.00000 |
|
|
|
Step Time |
|
158 158.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.70915e+01 8.12391e+01 6.15300e+01 5.66342e+01 -6.93446e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66098e+03 -2.02086e+02 -1.60074e+03 2.85977e+02 -4.93827e+03 |
|
Pressure (bar) |
|
6.61608e+02 |
|
|
|
Step Time |
|
159 159.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.54285e+01 8.66349e+01 6.16229e+01 5.64556e+01 -6.94659e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66271e+03 -2.06923e+02 -1.61926e+03 2.79072e+02 -4.94663e+03 |
|
Pressure (bar) |
|
8.24927e+02 |
|
|
|
Step Time |
|
160 160.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.14724e+01 8.11687e+01 6.16487e+01 5.65736e+01 -6.92945e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66034e+03 -2.07538e+02 -1.62613e+03 2.79860e+02 -4.97021e+03 |
|
Pressure (bar) |
|
2.38955e+02 |
|
|
|
Step Time |
|
161 161.00000 |
|
|
|
Step Time |
|
162 162.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.99454e+01 8.22804e+01 6.16524e+01 5.64772e+01 -6.93948e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66174e+03 -2.08402e+02 -1.62725e+03 2.77844e+02 -4.97614e+03 |
|
Pressure (bar) |
|
5.94172e+02 |
|
|
|
Step Time |
|
163 163.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.61818e+01 8.16489e+01 6.16914e+01 5.65595e+01 -6.92663e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65997e+03 -2.09454e+02 -1.63537e+03 2.77741e+02 -4.97790e+03 |
|
Pressure (bar) |
|
5.95527e+01 |
|
|
|
Step Time |
|
164 164.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.35600e+01 8.32029e+01 6.16910e+01 5.64272e+01 -6.94144e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66204e+03 -2.10296e+02 -1.63530e+03 2.75321e+02 -4.98438e+03 |
|
Pressure (bar) |
|
5.83429e+02 |
|
|
|
Step Time |
|
165 165.00000 |
|
|
|
Step Time |
|
166 166.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.80749e+01 8.06448e+01 6.17092e+01 5.64874e+01 -6.93212e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66075e+03 -2.10817e+02 -1.64007e+03 2.75520e+02 -4.99614e+03 |
|
Pressure (bar) |
|
2.36542e+02 |
|
|
|
Step Time |
|
167 167.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.68391e+01 8.38674e+01 6.17485e+01 5.63626e+01 -6.94247e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66221e+03 -2.13090e+02 -1.64800e+03 2.71727e+02 -4.99970e+03 |
|
Pressure (bar) |
|
4.90953e+02 |
|
|
|
Step Time |
|
168 168.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.12979e+01 8.06564e+01 6.17761e+01 5.64577e+01 -6.92875e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66031e+03 -2.13695e+02 -1.65434e+03 2.72189e+02 -5.01290e+03 |
|
Pressure (bar) |
|
-1.71703e+01 |
|
|
|
Step Time |
|
169 169.00000 |
|
|
|
Step Time |
|
170 170.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.85649e+01 8.12138e+01 6.17785e+01 5.63792e+01 -6.93672e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66143e+03 -2.14375e+02 -1.65539e+03 2.70589e+02 -5.01961e+03 |
|
Pressure (bar) |
|
2.61345e+02 |
|
|
|
Step Time |
|
171 171.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.50408e+01 8.09790e+01 6.18215e+01 5.64395e+01 -6.92632e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66000e+03 -2.15578e+02 -1.66389e+03 2.69986e+02 -5.02212e+03 |
|
Pressure (bar) |
|
-1.95421e+02 |
|
|
|
Step Time |
|
172 172.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.03500e+01 8.16639e+01 6.18192e+01 5.63301e+01 -6.93814e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66166e+03 -2.16266e+02 -1.66399e+03 2.68027e+02 -5.03066e+03 |
|
Pressure (bar) |
|
2.30251e+02 |
|
|
|
Step Time |
|
173 173.00000 |
|
|
|
Step Time |
|
174 174.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.88051e+01 8.02083e+01 6.18404e+01 5.63766e+01 -6.93075e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66063e+03 -2.16818e+02 -1.66858e+03 2.67966e+02 -5.03776e+03 |
|
Pressure (bar) |
|
-6.07291e+01 |
|
|
|
Step Time |
|
175 175.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.22259e+01 8.20577e+01 6.18626e+01 5.62818e+01 -6.93911e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66182e+03 -2.18215e+02 -1.67315e+03 2.65403e+02 -5.04229e+03 |
|
Pressure (bar) |
|
1.76549e+02 |
|
|
|
Step Time |
|
176 176.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.07300e+01 8.01650e+01 6.18911e+01 5.63529e+01 -6.92867e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66037e+03 -2.18814e+02 -1.67883e+03 2.65531e+02 -5.05027e+03 |
|
Pressure (bar) |
|
-2.28906e+02 |
|
|
|
Step Time |
|
177 177.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.56991e+01 8.28767e+01 6.19043e+01 5.62357e+01 -6.94078e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66207e+03 -2.19928e+02 -1.68109e+03 2.63002e+02 -5.05031e+03 |
|
Pressure (bar) |
|
1.55094e+02 |
|
|
|
Step Time |
|
178 178.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.46533e+01 8.04721e+01 6.19434e+01 5.63436e+01 -6.92600e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66003e+03 -2.20553e+02 -1.68813e+03 2.63457e+02 -5.05877e+03 |
|
Pressure (bar) |
|
-4.15481e+02 |
|
|
|
Step Time |
|
179 179.00000 |
|
|
|
Step Time |
|
180 180.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.84322e+01 8.03748e+01 6.19385e+01 5.62605e+01 -6.93466e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66124e+03 -2.21057e+02 -1.68825e+03 2.62021e+02 -5.06846e+03 |
|
Pressure (bar) |
|
-9.51029e+01 |
|
|
|
Step Time |
|
181 181.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.83169e+01 8.08013e+01 6.20056e+01 5.63161e+01 -6.92405e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65979e+03 -2.22736e+02 -1.69967e+03 2.60688e+02 -5.07100e+03 |
|
Pressure (bar) |
|
-6.00834e+02 |
|
|
|
Step Time |
|
182 182.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.99950e+01 8.07571e+01 6.19952e+01 5.62015e+01 -6.93635e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66151e+03 -2.23297e+02 -1.69908e+03 2.58859e+02 -5.08302e+03 |
|
Pressure (bar) |
|
-1.38634e+02 |
|
|
|
Step Time |
|
183 183.00000 |
|
|
|
Step Time |
|
184 184.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.02003e+01 7.96564e+01 6.20244e+01 5.62496e+01 -6.92891e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66049e+03 -2.23896e+02 -1.70414e+03 2.58674e+02 -5.08865e+03 |
|
Pressure (bar) |
|
-4.40619e+02 |
|
|
|
Step Time |
|
185 185.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.16316e+01 8.11284e+01 6.20355e+01 5.61606e+01 -6.93752e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66170e+03 -2.24831e+02 -1.70659e+03 2.56670e+02 -5.09244e+03 |
|
Pressure (bar) |
|
-1.68495e+02 |
|
|
|
Step Time |
|
186 186.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.24889e+01 7.97195e+01 6.20737e+01 5.62351e+01 -6.92700e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66025e+03 -2.25449e+02 -1.71265e+03 2.56707e+02 -5.09805e+03 |
|
Pressure (bar) |
|
-5.90013e+02 |
|
|
|
Step Time |
|
187 187.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.48077e+01 8.19010e+01 6.20776e+01 5.61181e+01 -6.93934e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66198e+03 -2.26307e+02 -1.71375e+03 2.54495e+02 -5.09958e+03 |
|
Pressure (bar) |
|
-1.78965e+02 |
|
|
|
Step Time |
|
188 188.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.69905e+01 8.01651e+01 6.21289e+01 5.62319e+01 -6.92442e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65991e+03 -2.26924e+02 -1.72108e+03 2.54882e+02 -5.10445e+03 |
|
Pressure (bar) |
|
-7.69085e+02 |
|
|
|
Step Time |
|
189 189.00000 |
|
|
|
Step Time |
|
190 190.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.87422e+01 7.96403e+01 6.21180e+01 5.61466e+01 -6.93323e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66115e+03 -2.27345e+02 -1.72080e+03 2.53555e+02 -5.11603e+03 |
|
Pressure (bar) |
|
-4.33931e+02 |
|
|
|
Step Time |
|
191 191.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.10759e+01 8.05015e+01 6.22262e+01 5.61920e+01 -6.92257e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65971e+03 -2.29741e+02 -1.73679e+03 2.51069e+02 -5.12210e+03 |
|
Pressure (bar) |
|
-1.00138e+03 |
|
|
|
Step Time |
|
192 192.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.00388e+01 7.98691e+01 6.22064e+01 5.60737e+01 -6.93498e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66145e+03 -2.30220e+02 -1.73574e+03 2.49362e+02 -5.13679e+03 |
|
Pressure (bar) |
|
-5.16702e+02 |
|
|
|
Step Time |
|
193 193.00000 |
|
|
|
Step Time |
|
194 194.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.17524e+01 7.90719e+01 6.22466e+01 5.61231e+01 -6.92756e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66043e+03 -2.30874e+02 -1.74131e+03 2.49021e+02 -5.14132e+03 |
|
Pressure (bar) |
|
-8.24954e+02 |
|
|
|
Step Time |
|
195 195.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.14273e+01 8.01932e+01 6.22484e+01 5.60351e+01 -6.93630e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66166e+03 -2.31569e+02 -1.74264e+03 2.47334e+02 -5.14557e+03 |
|
Pressure (bar) |
|
-5.32107e+02 |
|
|
|
Step Time |
|
196 196.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.44071e+01 7.92278e+01 6.22997e+01 5.61133e+01 -6.92576e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66020e+03 -2.32200e+02 -1.74909e+03 2.47263e+02 -5.14911e+03 |
|
Pressure (bar) |
|
-9.65984e+02 |
|
|
|
Step Time |
|
197 197.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.43260e+01 8.09152e+01 6.22927e+01 5.59943e+01 -6.93826e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66196e+03 -2.32893e+02 -1.74939e+03 2.45290e+02 -5.15236e+03 |
|
Pressure (bar) |
|
-5.35122e+02 |
|
|
|
Step Time |
|
198 198.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.94739e+01 7.98080e+01 6.23605e+01 5.61143e+01 -6.92328e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65988e+03 -2.33490e+02 -1.75699e+03 2.45595e+02 -5.15393e+03 |
|
Pressure (bar) |
|
-1.14077e+03 |
|
|
|
Step Time |
|
199 199.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.03099e+01 8.23744e+01 6.23409e+01 5.59509e+01 -6.94112e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66239e+03 -2.34188e+02 -1.75585e+03 2.43210e+02 -5.15518e+03 |
|
Pressure (bar) |
|
-5.14935e+02 |
|
|
|
Step Time |
|
200 200.00000 |
|
|
|
Step Time |
|
201 201.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
4.97224e+01 7.86207e+01 6.23747e+01 5.60318e+01 -6.93046e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66091e+03 -2.34480e+02 -1.76043e+03 2.43586e+02 -5.17241e+03 |
|
Pressure (bar) |
|
-8.91808e+02 |
|
|
|
Step Time |
|
202 202.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.49699e+01 8.31062e+01 6.24788e+01 5.58708e+01 -6.94250e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66266e+03 -2.37671e+02 -1.77578e+03 2.38006e+02 -5.17862e+03 |
|
Pressure (bar) |
|
-6.96992e+02 |
|
|
|
Step Time |
|
203 203.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.23437e+01 7.83287e+01 6.25318e+01 5.59886e+01 -6.92772e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66061e+03 -2.37984e+02 -1.78158e+03 2.38583e+02 -5.19932e+03 |
|
Pressure (bar) |
|
-1.20370e+03 |
|
|
|
Step Time |
|
204 204.00000 |
|
|
|
Step Time |
|
205 205.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.25636e+01 7.95338e+01 6.25295e+01 5.58975e+01 -6.93651e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66185e+03 -2.38650e+02 -1.78279e+03 2.36936e+02 -5.20276e+03 |
|
Pressure (bar) |
|
-8.98491e+02 |
|
|
|
Step Time |
|
206 206.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.48256e+01 7.84449e+01 6.25895e+01 5.59795e+01 -6.92606e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66041e+03 -2.39161e+02 -1.78885e+03 2.36924e+02 -5.20658e+03 |
|
Pressure (bar) |
|
-1.32401e+03 |
|
|
|
Step Time |
|
207 207.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.56815e+01 8.03055e+01 6.25749e+01 5.58569e+01 -6.93857e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66217e+03 -2.39813e+02 -1.78909e+03 2.35051e+02 -5.20854e+03 |
|
Pressure (bar) |
|
-8.95251e+02 |
|
|
|
Step Time |
|
208 208.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.98236e+01 7.90235e+01 6.26560e+01 5.59817e+01 -6.92369e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66010e+03 -2.40299e+02 -1.79638e+03 2.35374e+02 -5.21084e+03 |
|
Pressure (bar) |
|
-1.49254e+03 |
|
|
|
Step Time |
|
209 209.00000 |
|
|
|
Step Time |
|
210 210.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.01171e+01 7.81717e+01 6.26297e+01 5.58907e+01 -6.93260e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66136e+03 -2.40636e+02 -1.79571e+03 2.34222e+02 -5.22361e+03 |
|
Pressure (bar) |
|
-1.14609e+03 |
|
|
|
Step Time |
|
211 211.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.45325e+01 7.94195e+01 6.28118e+01 5.59298e+01 -6.92229e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65999e+03 -2.43335e+02 -1.81584e+03 2.30768e+02 -5.23262e+03 |
|
Pressure (bar) |
|
-1.76649e+03 |
|
|
|
Step Time |
|
212 212.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.14073e+01 7.83080e+01 6.27674e+01 5.58020e+01 -6.93477e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66175e+03 -2.43722e+02 -1.81425e+03 2.29290e+02 -5.24908e+03 |
|
Pressure (bar) |
|
-1.26018e+03 |
|
|
|
Step Time |
|
213 213.00000 |
|
|
|
Step Time |
|
214 214.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.40393e+01 7.77110e+01 6.28281e+01 5.58557e+01 -6.92745e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66074e+03 -2.44282e+02 -1.81985e+03 2.28887e+02 -5.25248e+03 |
|
Pressure (bar) |
|
-1.56228e+03 |
|
|
|
Step Time |
|
215 215.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.27037e+01 7.86206e+01 6.28128e+01 5.57625e+01 -6.93631e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66199e+03 -2.44794e+02 -1.82043e+03 2.27502e+02 -5.25675e+03 |
|
Pressure (bar) |
|
-1.25718e+03 |
|
|
|
Step Time |
|
216 216.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.70776e+01 7.79764e+01 6.28901e+01 5.58482e+01 -6.92584e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66055e+03 -2.45302e+02 -1.82686e+03 2.27384e+02 -5.25846e+03 |
|
Pressure (bar) |
|
-1.69483e+03 |
|
|
|
Step Time |
|
217 217.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.56395e+01 7.93655e+01 6.28588e+01 5.57204e+01 -6.93846e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66233e+03 -2.45834e+02 -1.82646e+03 2.25729e+02 -5.26224e+03 |
|
Pressure (bar) |
|
-1.24890e+03 |
|
|
|
Step Time |
|
218 218.00000 |
|
|
|
Step Time |
|
219 219.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.12112e+01 7.73394e+01 6.29020e+01 5.57805e+01 -6.93098e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66129e+03 -2.46069e+02 -1.83020e+03 2.25822e+02 -5.27144e+03 |
|
Pressure (bar) |
|
-1.52893e+03 |
|
|
|
Step Time |
|
220 220.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.83435e+01 7.98198e+01 6.29563e+01 5.56582e+01 -6.93989e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66259e+03 -2.47807e+02 -1.83910e+03 2.22484e+02 -5.27718e+03 |
|
Pressure (bar) |
|
-1.33858e+03 |
|
|
|
Step Time |
|
221 221.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.29414e+01 7.71522e+01 6.30190e+01 5.57463e+01 -6.92937e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66113e+03 -2.48059e+02 -1.84389e+03 2.22699e+02 -5.28845e+03 |
|
Pressure (bar) |
|
-1.72394e+03 |
|
|
|
Step Time |
|
222 222.00000 |
|
|
|
Step Time |
|
223 223.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.22589e+01 7.78346e+01 6.30112e+01 5.56741e+01 -6.93570e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66203e+03 -2.48541e+02 -1.84513e+03 2.21528e+02 -5.29233e+03 |
|
Pressure (bar) |
|
-1.51008e+03 |
|
|
|
Step Time |
|
224 224.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.45903e+01 7.71870e+01 6.30771e+01 5.57317e+01 -6.92827e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66101e+03 -2.48988e+02 -1.85047e+03 2.21235e+02 -5.29558e+03 |
|
Pressure (bar) |
|
-1.82521e+03 |
|
|
|
Step Time |
|
225 225.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.38535e+01 7.82328e+01 6.30555e+01 5.56342e+01 -6.93727e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66228e+03 -2.49477e+02 -1.85101e+03 2.19899e+02 -5.29903e+03 |
|
Pressure (bar) |
|
-1.51551e+03 |
|
|
|
Step Time |
|
226 226.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.77158e+01 7.74736e+01 6.31413e+01 5.57240e+01 -6.92666e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66081e+03 -2.49889e+02 -1.85718e+03 2.19836e+02 -5.30092e+03 |
|
Pressure (bar) |
|
-1.95458e+03 |
|
|
|
Step Time |
|
227 227.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.71887e+01 7.90683e+01 6.30997e+01 5.55905e+01 -6.93950e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66263e+03 -2.50392e+02 -1.85666e+03 2.18262e+02 -5.30341e+03 |
|
Pressure (bar) |
|
-1.50271e+03 |
|
|
|
Step Time |
|
228 228.00000 |
|
|
|
Step Time |
|
229 229.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.17896e+01 7.68386e+01 6.31483e+01 5.56528e+01 -6.93191e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66157e+03 -2.50584e+02 -1.86033e+03 2.18362e+02 -5.31362e+03 |
|
Pressure (bar) |
|
-1.78298e+03 |
|
|
|
Step Time |
|
230 230.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.02448e+01 7.95488e+01 6.32190e+01 5.55124e+01 -6.94101e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66292e+03 -2.52536e+02 -1.87167e+03 2.14560e+02 -5.32098e+03 |
|
Pressure (bar) |
|
-1.61952e+03 |
|
|
|
Step Time |
|
231 231.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.36033e+01 7.66198e+01 6.32903e+01 5.56030e+01 -6.93037e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66144e+03 -2.52738e+02 -1.87635e+03 2.14760e+02 -5.33358e+03 |
|
Pressure (bar) |
|
-2.00041e+03 |
|
|
|
Step Time |
|
232 232.00000 |
|
|
|
Step Time |
|
233 233.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.33069e+01 7.73900e+01 6.32773e+01 5.55263e+01 -6.93680e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66236e+03 -2.53198e+02 -1.87759e+03 2.13621e+02 -5.33695e+03 |
|
Pressure (bar) |
|
-1.78085e+03 |
|
|
|
Step Time |
|
234 234.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.52663e+01 7.66662e+01 6.33484e+01 5.55862e+01 -6.92929e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66132e+03 -2.53553e+02 -1.88263e+03 2.13393e+02 -5.34017e+03 |
|
Pressure (bar) |
|
-2.09463e+03 |
|
|
|
Step Time |
|
235 235.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.51432e+01 7.78545e+01 6.33185e+01 5.54838e+01 -6.93843e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66262e+03 -2.54011e+02 -1.88311e+03 2.12126e+02 -5.34275e+03 |
|
Pressure (bar) |
|
-1.78159e+03 |
|
|
|
Step Time |
|
236 236.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.85207e+01 7.69918e+01 6.34135e+01 5.55769e+01 -6.92768e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66112e+03 -2.54341e+02 -1.88908e+03 2.12092e+02 -5.34488e+03 |
|
Pressure (bar) |
|
-2.22196e+03 |
|
|
|
Step Time |
|
237 237.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.89377e+01 7.87964e+01 6.33595e+01 5.54376e+01 -6.94071e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66297e+03 -2.54808e+02 -1.88841e+03 2.10619e+02 -5.34598e+03 |
|
Pressure (bar) |
|
-1.76479e+03 |
|
|
|
Step Time |
|
238 238.00000 |
|
|
|
Step Time |
|
239 239.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.24585e+01 7.63458e+01 6.34141e+01 5.55016e+01 -6.93302e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66190e+03 -2.54962e+02 -1.89203e+03 2.10714e+02 -5.35738e+03 |
|
Pressure (bar) |
|
-2.04456e+03 |
|
|
|
Step Time |
|
240 240.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.24250e+01 7.93131e+01 6.35077e+01 5.53327e+01 -6.94229e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66330e+03 -2.57182e+02 -1.90693e+03 2.06264e+02 -5.36751e+03 |
|
Pressure (bar) |
|
-1.92305e+03 |
|
|
|
Step Time |
|
241 241.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.44385e+01 7.61040e+01 6.35886e+01 5.54253e+01 -6.93157e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66180e+03 -2.57337e+02 -1.91150e+03 2.06426e+02 -5.38158e+03 |
|
Pressure (bar) |
|
-2.29484e+03 |
|
|
|
Step Time |
|
242 242.00000 |
|
|
|
Step Time |
|
243 243.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.44882e+01 7.69517e+01 6.35688e+01 5.53438e+01 -6.93808e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66273e+03 -2.57762e+02 -1.91264e+03 2.05339e+02 -5.38438e+03 |
|
Pressure (bar) |
|
-2.06604e+03 |
|
|
|
Step Time |
|
244 244.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.61178e+01 7.61631e+01 6.36460e+01 5.54054e+01 -6.93050e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66168e+03 -2.58039e+02 -1.91748e+03 2.05150e+02 -5.38765e+03 |
|
Pressure (bar) |
|
-2.37938e+03 |
|
|
|
Step Time |
|
245 245.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.66013e+01 7.74919e+01 6.36059e+01 5.52980e+01 -6.93975e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66300e+03 -2.58457e+02 -1.91785e+03 2.03974e+02 -5.38928e+03 |
|
Pressure (bar) |
|
-2.06281e+03 |
|
|
|
Step Time |
|
246 246.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.95503e+01 7.65414e+01 6.37116e+01 5.53941e+01 -6.92889e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66148e+03 -2.58712e+02 -1.92368e+03 2.03947e+02 -5.39166e+03 |
|
Pressure (bar) |
|
-2.50396e+03 |
|
|
|
Step Time |
|
247 247.00000 |
|
|
|
Step Time |
|
248 248.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.30135e+01 7.60520e+01 6.36686e+01 5.53163e+01 -6.93548e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66242e+03 -2.58930e+02 -1.92324e+03 2.03253e+02 -5.40022e+03 |
|
Pressure (bar) |
|
-2.24947e+03 |
|
|
|
Step Time |
|
249 249.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.31061e+01 7.68820e+01 6.38412e+01 5.53255e+01 -6.92807e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66145e+03 -2.60325e+02 -1.93822e+03 2.00829e+02 -5.40693e+03 |
|
Pressure (bar) |
|
-2.69340e+03 |
|
|
|
Step Time |
|
250 250.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.39463e+01 7.62022e+01 6.37739e+01 5.52165e+01 -6.93739e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66277e+03 -2.60576e+02 -1.93706e+03 1.99960e+02 -5.41825e+03 |
|
Pressure (bar) |
|
-2.31896e+03 |
|
|
|
Step Time |
|
251 251.00000 |
|
|
|
Step Time |
|
252 252.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.59350e+01 7.57731e+01 6.38431e+01 5.52540e+01 -6.93196e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66202e+03 -2.60880e+02 -1.94163e+03 1.99547e+02 -5.42111e+03 |
|
Pressure (bar) |
|
-2.54907e+03 |
|
|
|
Step Time |
|
253 253.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.48830e+01 7.64458e+01 6.38098e+01 5.51709e+01 -6.93864e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66298e+03 -2.61200e+02 -1.94221e+03 1.98665e+02 -5.42435e+03 |
|
Pressure (bar) |
|
-2.31736e+03 |
|
|
|
Step Time |
|
254 254.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.81573e+01 7.59688e+01 6.39004e+01 5.52345e+01 -6.93083e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66189e+03 -2.61470e+02 -1.94746e+03 1.98397e+02 -5.42610e+03 |
|
Pressure (bar) |
|
-2.64791e+03 |
|
|
|
Step Time |
|
255 255.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.69658e+01 7.69923e+01 6.38440e+01 5.51224e+01 -6.94035e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66325e+03 -2.61805e+02 -1.94723e+03 1.97385e+02 -5.42892e+03 |
|
Pressure (bar) |
|
-2.30939e+03 |
|
|
|
Step Time |
|
256 256.00000 |
|
|
|
Step Time |
|
257 257.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.39960e+01 7.55582e+01 6.38980e+01 5.51685e+01 -6.93475e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66247e+03 -2.61925e+02 -1.95030e+03 1.97323e+02 -5.43569e+03 |
|
Pressure (bar) |
|
-2.52298e+03 |
|
|
|
Step Time |
|
258 258.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.90621e+01 7.73705e+01 6.39265e+01 5.50397e+01 -6.94164e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66350e+03 -2.62999e+02 -1.95837e+03 1.94862e+02 -5.44155e+03 |
|
Pressure (bar) |
|
-2.37992e+03 |
|
|
|
Step Time |
|
259 259.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.53805e+01 7.54515e+01 6.40040e+01 5.51083e+01 -6.93370e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66239e+03 -2.63120e+02 -1.96231e+03 1.94837e+02 -5.44997e+03 |
|
Pressure (bar) |
|
-2.67520e+03 |
|
|
|
Step Time |
|
260 260.00000 |
|
|
|
Step Time |
|
261 261.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.48028e+01 7.59639e+01 6.39824e+01 5.50417e+01 -6.93854e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66309e+03 -2.63410e+02 -1.96344e+03 1.94065e+02 -5.45302e+03 |
|
Pressure (bar) |
|
-2.50998e+03 |
|
|
|
Step Time |
|
262 262.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.66458e+01 7.54938e+01 6.40552e+01 5.50829e+01 -6.93291e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66230e+03 -2.63643e+02 -1.96784e+03 1.93726e+02 -5.45571e+03 |
|
Pressure (bar) |
|
-2.75142e+03 |
|
|
|
Step Time |
|
263 263.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.59854e+01 7.62783e+01 6.40150e+01 5.49952e+01 -6.93981e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66329e+03 -2.63939e+02 -1.96836e+03 1.92883e+02 -5.45838e+03 |
|
Pressure (bar) |
|
-2.51226e+03 |
|
|
|
Step Time |
|
264 264.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.90245e+01 7.57227e+01 6.41125e+01 5.50633e+01 -6.93172e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66217e+03 -2.64145e+02 -1.97348e+03 1.92653e+02 -5.46015e+03 |
|
Pressure (bar) |
|
-2.85009e+03 |
|
|
|
Step Time |
|
265 265.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.84523e+01 7.69158e+01 6.40460e+01 5.49456e+01 -6.94157e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66357e+03 -2.64453e+02 -1.97310e+03 1.91702e+02 -5.46201e+03 |
|
Pressure (bar) |
|
-2.50016e+03 |
|
|
|
Step Time |
|
266 266.00000 |
|
|
|
Step Time |
|
267 267.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.46235e+01 7.52861e+01 6.41045e+01 5.49941e+01 -6.93577e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66276e+03 -2.64544e+02 -1.97616e+03 1.91645e+02 -5.46975e+03 |
|
Pressure (bar) |
|
-2.71768e+03 |
|
|
|
Step Time |
|
268 268.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.09452e+01 7.73499e+01 6.41441e+01 5.48417e+01 -6.94293e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66384e+03 -2.65705e+02 -1.98655e+03 1.88795e+02 -5.47697e+03 |
|
Pressure (bar) |
|
-2.59202e+03 |
|
|
|
Step Time |
|
269 269.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.61418e+01 7.51697e+01 6.42292e+01 5.49138e+01 -6.93471e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66269e+03 -2.65790e+02 -1.99048e+03 1.88760e+02 -5.48668e+03 |
|
Pressure (bar) |
|
-2.88932e+03 |
|
|
|
Step Time |
|
270 270.00000 |
|
|
|
Step Time |
|
271 271.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.58311e+01 7.57607e+01 6.42021e+01 5.48425e+01 -6.93972e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66341e+03 -2.66055e+02 -1.99159e+03 1.88010e+02 -5.48935e+03 |
|
Pressure (bar) |
|
-2.71533e+03 |
|
|
|
Step Time |
|
272 272.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.74601e+01 7.52275e+01 6.42795e+01 5.48873e+01 -6.93388e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66260e+03 -2.66225e+02 -1.99582e+03 1.87719e+02 -5.49201e+03 |
|
Pressure (bar) |
|
-2.96133e+03 |
|
|
|
Step Time |
|
273 273.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.72448e+01 7.61400e+01 6.42311e+01 5.47947e+01 -6.94102e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66363e+03 -2.66491e+02 -1.99627e+03 1.86925e+02 -5.49399e+03 |
|
Pressure (bar) |
|
-2.71365e+03 |
|
|
|
Step Time |
|
274 274.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.00276e+01 7.55003e+01 6.43369e+01 5.48676e+01 -6.93264e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66245e+03 -2.66638e+02 -2.00130e+03 1.86720e+02 -5.49587e+03 |
|
Pressure (bar) |
|
-3.05960e+03 |
|
|
|
Step Time |
|
275 275.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.01610e+01 7.68837e+01 6.42585e+01 5.47438e+01 -6.94285e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66391e+03 -2.66915e+02 -2.00076e+03 1.85842e+02 -5.49664e+03 |
|
Pressure (bar) |
|
-2.69700e+03 |
|
|
|
Step Time |
|
276 276.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.50029e+01 7.62132e+01 6.44070e+01 5.48583e+01 -6.93081e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66222e+03 -2.67029e+02 -2.00693e+03 1.85764e+02 -5.49687e+03 |
|
Pressure (bar) |
|
-3.18818e+03 |
|
|
|
Step Time |
|
277 277.00000 |
|
|
|
Step Time |
|
278 278.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.52068e+01 7.51351e+01 6.43321e+01 5.47656e+01 -6.93811e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66326e+03 -2.67186e+02 -2.00594e+03 1.85232e+02 -5.50866e+03 |
|
Pressure (bar) |
|
-2.89180e+03 |
|
|
|
Step Time |
|
279 279.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.03022e+01 7.69198e+01 6.45515e+01 5.47610e+01 -6.92982e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66217e+03 -2.68190e+02 -2.02316e+03 1.82639e+02 -5.51128e+03 |
|
Pressure (bar) |
|
-3.39766e+03 |
|
|
|
Step Time |
|
280 280.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.63969e+01 7.53844e+01 6.44381e+01 5.46305e+01 -6.94020e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66365e+03 -2.68373e+02 -2.02124e+03 1.81983e+02 -5.52737e+03 |
|
Pressure (bar) |
|
-2.95926e+03 |
|
|
|
Step Time |
|
281 281.00000 |
|
|
|
Step Time |
|
282 282.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.96093e+01 7.51300e+01 6.45289e+01 5.46755e+01 -6.93412e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66280e+03 -2.68532e+02 -2.02597e+03 1.81579e+02 -5.52871e+03 |
|
Pressure (bar) |
|
-3.21166e+03 |
|
|
|
Step Time |
|
283 283.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.76483e+01 7.57391e+01 6.44636e+01 5.45787e+01 -6.94158e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66387e+03 -2.68731e+02 -2.02579e+03 1.80935e+02 -5.53197e+03 |
|
Pressure (bar) |
|
-2.94206e+03 |
|
|
|
Step Time |
|
284 284.00000 |
|
|
|
Step Time |
|
285 285.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.62500e+01 7.48073e+01 6.45191e+01 5.46140e+01 -6.93719e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66325e+03 -2.68795e+02 -2.02854e+03 1.80786e+02 -5.53655e+03 |
|
Pressure (bar) |
|
-3.11413e+03 |
|
|
|
Step Time |
|
286 286.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.90567e+01 7.60549e+01 6.45097e+01 5.45094e+01 -6.94261e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66406e+03 -2.69242e+02 -2.03320e+03 1.79410e+02 -5.53990e+03 |
|
Pressure (bar) |
|
-2.97277e+03 |
|
|
|
Step Time |
|
287 287.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.73947e+01 7.47964e+01 6.45887e+01 5.45638e+01 -6.93632e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66317e+03 -2.69298e+02 -2.03673e+03 1.79265e+02 -5.54553e+03 |
|
Pressure (bar) |
|
-3.21467e+03 |
|
|
|
Step Time |
|
288 288.00000 |
|
|
|
Step Time |
|
289 289.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.64451e+01 7.51153e+01 6.45600e+01 5.45061e+01 -6.94015e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66373e+03 -2.69452e+02 -2.03756e+03 1.78762e+02 -5.54829e+03 |
|
Pressure (bar) |
|
-3.08217e+03 |
|
|
|
Step Time |
|
290 290.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.84791e+01 7.48562e+01 6.46328e+01 5.45338e+01 -6.93569e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66311e+03 -2.69588e+02 -2.04178e+03 1.78341e+02 -5.55057e+03 |
|
Pressure (bar) |
|
-3.27929e+03 |
|
|
|
Step Time |
|
291 291.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.72022e+01 7.53375e+01 6.45855e+01 5.44574e+01 -6.94117e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66390e+03 -2.69753e+02 -2.04216e+03 1.77789e+02 -5.55338e+03 |
|
Pressure (bar) |
|
-3.08464e+03 |
|
|
|
Step Time |
|
292 292.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.04082e+01 7.50499e+01 6.46823e+01 5.45089e+01 -6.93473e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66300e+03 -2.69858e+02 -2.04687e+03 1.77448e+02 -5.55457e+03 |
|
Pressure (bar) |
|
-3.35916e+03 |
|
|
|
Step Time |
|
293 293.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.88195e+01 7.57865e+01 6.46081e+01 5.44066e+01 -6.94257e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66412e+03 -2.70038e+02 -2.04656e+03 1.76835e+02 -5.55721e+03 |
|
Pressure (bar) |
|
-3.07441e+03 |
|
|
|
Step Time |
|
294 294.00000 |
|
|
|
Step Time |
|
295 295.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.67958e+01 7.46960e+01 6.46676e+01 5.44452e+01 -6.93794e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66347e+03 -2.70076e+02 -2.04930e+03 1.76698e+02 -5.56248e+03 |
|
Pressure (bar) |
|
-3.25277e+03 |
|
|
|
Step Time |
|
296 296.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.05154e+01 7.61510e+01 6.46595e+01 5.43262e+01 -6.94364e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66432e+03 -2.70509e+02 -2.05505e+03 1.75157e+02 -5.56601e+03 |
|
Pressure (bar) |
|
-3.11285e+03 |
|
|
|
Step Time |
|
297 297.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.80242e+01 7.46784e+01 6.47450e+01 5.43853e+01 -6.93702e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66339e+03 -2.70535e+02 -2.05860e+03 1.75018e+02 -5.57260e+03 |
|
Pressure (bar) |
|
-3.36313e+03 |
|
|
|
Step Time |
|
298 298.00000 |
|
|
|
Step Time |
|
299 299.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.72645e+01 7.50660e+01 6.47117e+01 5.43233e+01 -6.94105e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66397e+03 -2.70671e+02 -2.05945e+03 1.74521e+02 -5.57515e+03 |
|
Pressure (bar) |
|
-3.22276e+03 |
|
|
|
Step Time |
|
300 300.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.91679e+01 7.47492e+01 6.47878e+01 5.43562e+01 -6.93633e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66331e+03 -2.70752e+02 -2.06345e+03 1.74163e+02 -5.57723e+03 |
|
Pressure (bar) |
|
-3.42632e+03 |
|
|
|
Step Time |
|
301 301.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.81933e+01 7.53373e+01 6.47334e+01 5.42749e+01 -6.94210e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66414e+03 -2.70896e+02 -2.06378e+03 1.73632e+02 -5.57959e+03 |
|
Pressure (bar) |
|
-3.22102e+03 |
|
|
|
Step Time |
|
302 302.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.12573e+01 7.49741e+01 6.48370e+01 5.43327e+01 -6.93530e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66319e+03 -2.70952e+02 -2.06840e+03 1.73330e+02 -5.58075e+03 |
|
Pressure (bar) |
|
-3.50650e+03 |
|
|
|
Step Time |
|
303 303.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.01547e+01 7.58704e+01 6.47525e+01 5.42238e+01 -6.94357e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66438e+03 -2.71110e+02 -2.06795e+03 1.72753e+02 -5.58262e+03 |
|
Pressure (bar) |
|
-3.20655e+03 |
|
|
|
Step Time |
|
304 304.00000 |
|
|
|
Step Time |
|
305 305.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.73784e+01 7.45949e+01 6.48164e+01 5.42659e+01 -6.93867e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66368e+03 -2.71125e+02 -2.07070e+03 1.72623e+02 -5.58877e+03 |
|
Pressure (bar) |
|
-3.39166e+03 |
|
|
|
Step Time |
|
306 306.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.22049e+01 7.63031e+01 6.48108e+01 5.41268e+01 -6.94469e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66459e+03 -2.71526e+02 -2.07804e+03 1.70845e+02 -5.59281e+03 |
|
Pressure (bar) |
|
-3.25594e+03 |
|
|
|
Step Time |
|
307 307.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.87157e+01 7.45794e+01 6.49036e+01 5.41909e+01 -6.93769e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66360e+03 -2.71523e+02 -2.08164e+03 1.70707e+02 -5.60060e+03 |
|
Pressure (bar) |
|
-3.51476e+03 |
|
|
|
Step Time |
|
308 308.00000 |
|
|
|
Step Time |
|
309 309.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.81884e+01 7.50487e+01 6.48647e+01 5.41242e+01 -6.94195e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66422e+03 -2.71634e+02 -2.08249e+03 1.70218e+02 -5.60284e+03 |
|
Pressure (bar) |
|
-3.36488e+03 |
|
|
|
Step Time |
|
310 310.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.99232e+01 7.46636e+01 6.49452e+01 5.41624e+01 -6.93695e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66351e+03 -2.71668e+02 -2.08636e+03 1.69905e+02 -5.60488e+03 |
|
Pressure (bar) |
|
-3.57619e+03 |
|
|
|
Step Time |
|
311 311.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.93244e+01 7.53780e+01 6.48826e+01 5.40756e+01 -6.94304e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66439e+03 -2.71788e+02 -2.08661e+03 1.69401e+02 -5.60667e+03 |
|
Pressure (bar) |
|
-3.35948e+03 |
|
|
|
Step Time |
|
312 312.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.21946e+01 7.49249e+01 6.49942e+01 5.41401e+01 -6.93584e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66338e+03 -2.71796e+02 -2.09120e+03 1.69127e+02 -5.60793e+03 |
|
Pressure (bar) |
|
-3.65766e+03 |
|
|
|
Step Time |
|
313 313.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.16947e+01 7.60097e+01 6.48979e+01 5.40243e+01 -6.94458e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66463e+03 -2.71930e+02 -2.09057e+03 1.68592e+02 -5.60886e+03 |
|
Pressure (bar) |
|
-3.34053e+03 |
|
|
|
Step Time |
|
314 314.00000 |
|
|
|
Step Time |
|
315 315.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.80184e+01 7.45182e+01 6.49671e+01 5.40702e+01 -6.93940e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66390e+03 -2.71923e+02 -2.09337e+03 1.68465e+02 -5.61609e+03 |
|
Pressure (bar) |
|
-3.53294e+03 |
|
|
|
Step Time |
|
316 316.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.41820e+01 7.65279e+01 6.49668e+01 5.39025e+01 -6.94576e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66486e+03 -2.72247e+02 -2.10319e+03 1.66331e+02 -5.62133e+03 |
|
Pressure (bar) |
|
-3.40933e+03 |
|
|
|
Step Time |
|
317 317.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.95160e+01 7.45106e+01 6.50680e+01 5.39721e+01 -6.93836e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66381e+03 -2.72214e+02 -2.10682e+03 1.66185e+02 -5.63054e+03 |
|
Pressure (bar) |
|
-3.67552e+03 |
|
|
|
Step Time |
|
318 318.00000 |
|
|
|
Step Time |
|
319 319.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.92501e+01 7.50708e+01 6.50223e+01 5.39003e+01 -6.94286e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66446e+03 -2.72293e+02 -2.10765e+03 1.65712e+02 -5.63240e+03 |
|
Pressure (bar) |
|
-3.51369e+03 |
|
|
|
Step Time |
|
320 320.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.07886e+01 7.46087e+01 6.51084e+01 5.39440e+01 -6.93756e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66372e+03 -2.72283e+02 -2.11143e+03 1.65432e+02 -5.63449e+03 |
|
Pressure (bar) |
|
-3.73355e+03 |
|
|
|
Step Time |
|
321 321.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.06333e+01 7.54687e+01 6.50361e+01 5.38513e+01 -6.94401e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66465e+03 -2.72372e+02 -2.11159e+03 1.64963e+02 -5.63560e+03 |
|
Pressure (bar) |
|
-3.50416e+03 |
|
|
|
Step Time |
|
322 322.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.32719e+01 7.49138e+01 6.51572e+01 5.39230e+01 -6.93638e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66357e+03 -2.72336e+02 -2.11618e+03 1.64706e+02 -5.63705e+03 |
|
Pressure (bar) |
|
-3.81647e+03 |
|
|
|
Step Time |
|
323 323.00000 |
|
|
|
Step Time |
|
324 324.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.84937e+01 7.45713e+01 6.50945e+01 5.38568e+01 -6.94100e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66423e+03 -2.72392e+02 -2.11576e+03 1.64451e+02 -5.64286e+03 |
|
Pressure (bar) |
|
-3.63292e+03 |
|
|
|
Step Time |
|
325 325.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.60329e+01 7.52709e+01 6.52408e+01 5.38335e+01 -6.93563e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66351e+03 -2.72434e+02 -2.12789e+03 1.62797e+02 -5.64759e+03 |
|
Pressure (bar) |
|
-3.93993e+03 |
|
|
|
Step Time |
|
326 326.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.91551e+01 7.47711e+01 6.51471e+01 5.37410e+01 -6.94226e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66446e+03 -2.72501e+02 -2.12688e+03 1.62497e+02 -5.65547e+03 |
|
Pressure (bar) |
|
-3.66778e+03 |
|
|
|
Step Time |
|
327 327.00000 |
|
|
|
Step Time |
|
328 328.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.09259e+01 7.45431e+01 6.52181e+01 5.37654e+01 -6.93835e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66391e+03 -2.72474e+02 -2.13056e+03 1.62129e+02 -5.65730e+03 |
|
Pressure (bar) |
|
-3.83278e+03 |
|
|
|
Step Time |
|
329 329.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.97680e+01 7.49782e+01 6.51601e+01 5.36925e+01 -6.94312e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66460e+03 -2.72522e+02 -2.13086e+03 1.61771e+02 -5.65955e+03 |
|
Pressure (bar) |
|
-3.66000e+03 |
|
|
|
Step Time |
|
330 330.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.26115e+01 7.47329e+01 6.52577e+01 5.37394e+01 -6.93747e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66380e+03 -2.72473e+02 -2.13508e+03 1.61440e+02 -5.66052e+03 |
|
Pressure (bar) |
|
-3.89909e+03 |
|
|
|
Step Time |
|
331 331.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.11467e+01 7.53908e+01 6.51700e+01 5.36420e+01 -6.94433e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66479e+03 -2.72534e+02 -2.13472e+03 1.61064e+02 -5.66258e+03 |
|
Pressure (bar) |
|
-3.64570e+03 |
|
|
|
Step Time |
|
332 332.00000 |
|
|
|
Step Time |
|
333 333.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.94936e+01 7.44611e+01 6.52320e+01 5.36776e+01 -6.94026e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66421e+03 -2.72497e+02 -2.13720e+03 1.60905e+02 -5.66708e+03 |
|
Pressure (bar) |
|
-3.80227e+03 |
|
|
|
Step Time |
|
334 334.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.26242e+01 7.57530e+01 6.52014e+01 5.35586e+01 -6.94522e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66495e+03 -2.72510e+02 -2.14252e+03 1.59750e+02 -5.67004e+03 |
|
Pressure (bar) |
|
-3.67149e+03 |
|
|
|
Step Time |
|
335 335.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.06058e+01 7.44916e+01 6.52910e+01 5.36138e+01 -6.93937e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66412e+03 -2.72449e+02 -2.14575e+03 1.59568e+02 -5.67569e+03 |
|
Pressure (bar) |
|
-3.89263e+03 |
|
|
|
Step Time |
|
336 336.00000 |
|
|
|
Step Time |
|
337 337.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
5.98974e+01 7.48449e+01 6.52483e+01 5.35539e+01 -6.94291e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66463e+03 -2.72466e+02 -2.14648e+03 1.59230e+02 -5.67775e+03 |
|
Pressure (bar) |
|
-3.76603e+03 |
|
|
|
Step Time |
|
338 338.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.16190e+01 7.45749e+01 6.53236e+01 5.35842e+01 -6.93872e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66404e+03 -2.72406e+02 -2.15008e+03 1.58908e+02 -5.67945e+03 |
|
Pressure (bar) |
|
-3.94419e+03 |
|
|
|
Step Time |
|
339 339.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.06946e+01 7.51047e+01 6.52579e+01 5.35062e+01 -6.94381e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66478e+03 -2.72432e+02 -2.15030e+03 1.58566e+02 -5.68133e+03 |
|
Pressure (bar) |
|
-3.75935e+03 |
|
|
|
Step Time |
|
340 340.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.34530e+01 7.47878e+01 6.53628e+01 5.35601e+01 -6.93777e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66392e+03 -2.72348e+02 -2.15449e+03 1.58263e+02 -5.68227e+03 |
|
Pressure (bar) |
|
-4.01146e+03 |
|
|
|
Step Time |
|
341 341.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.23717e+01 7.55901e+01 6.52641e+01 5.34559e+01 -6.94508e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66498e+03 -2.72389e+02 -2.15398e+03 1.57913e+02 -5.68369e+03 |
|
Pressure (bar) |
|
-3.74147e+03 |
|
|
|
Step Time |
|
342 342.00000 |
|
|
|
Step Time |
|
343 343.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.00736e+01 7.44928e+01 6.53309e+01 5.34955e+01 -6.94073e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66436e+03 -2.72335e+02 -2.15649e+03 1.57759e+02 -5.68897e+03 |
|
Pressure (bar) |
|
-3.90597e+03 |
|
|
|
Step Time |
|
344 344.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.41662e+01 7.60223e+01 6.52975e+01 5.33563e+01 -6.94601e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66514e+03 -2.72225e+02 -2.16327e+03 1.56416e+02 -5.69233e+03 |
|
Pressure (bar) |
|
-3.77497e+03 |
|
|
|
Step Time |
|
345 345.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.12968e+01 7.45330e+01 6.53948e+01 5.34169e+01 -6.93976e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66425e+03 -2.72140e+02 -2.16657e+03 1.56232e+02 -5.69903e+03 |
|
Pressure (bar) |
|
-4.00647e+03 |
|
|
|
Step Time |
|
346 346.00000 |
|
|
|
Step Time |
|
347 347.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.07706e+01 7.49612e+01 6.53457e+01 5.33521e+01 -6.94354e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66480e+03 -2.72129e+02 -2.16730e+03 1.55901e+02 -5.70084e+03 |
|
Pressure (bar) |
|
-3.86957e+03 |
|
|
|
Step Time |
|
348 348.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.23722e+01 7.46280e+01 6.54257e+01 5.33880e+01 -6.93905e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66417e+03 -2.72037e+02 -2.17080e+03 1.55611e+02 -5.70251e+03 |
|
Pressure (bar) |
|
-4.05692e+03 |
|
|
|
Step Time |
|
349 349.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.17473e+01 7.52729e+01 6.53511e+01 5.33041e+01 -6.94448e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66495e+03 -2.72038e+02 -2.17094e+03 1.55290e+02 -5.70391e+03 |
|
Pressure (bar) |
|
-3.85920e+03 |
|
|
|
Step Time |
|
350 350.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.43781e+01 7.48728e+01 6.54644e+01 5.33651e+01 -6.93802e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66403e+03 -2.71920e+02 -2.17514e+03 1.55004e+02 -5.70494e+03 |
|
Pressure (bar) |
|
-4.12533e+03 |
|
|
|
Step Time |
|
351 351.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.37820e+01 7.58467e+01 6.53532e+01 5.32534e+01 -6.94583e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66516e+03 -2.71939e+02 -2.17445e+03 1.54688e+02 -5.70556e+03 |
|
Pressure (bar) |
|
-3.83686e+03 |
|
|
|
Step Time |
|
352 352.00000 |
|
|
|
Step Time |
|
353 353.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.07078e+01 7.45540e+01 6.54253e+01 5.32972e+01 -6.94118e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66449e+03 -2.71868e+02 -2.17701e+03 1.54535e+02 -5.71180e+03 |
|
Pressure (bar) |
|
-4.00979e+03 |
|
|
|
Step Time |
|
354 354.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.59682e+01 7.63714e+01 6.53883e+01 5.31278e+01 -6.94679e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66533e+03 -2.71549e+02 -2.18605e+03 1.52911e+02 -5.71611e+03 |
|
Pressure (bar) |
|
-3.88548e+03 |
|
|
|
Step Time |
|
355 355.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.20872e+01 7.46161e+01 6.54943e+01 5.31945e+01 -6.94010e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66438e+03 -2.71439e+02 -2.18942e+03 1.52720e+02 -5.72407e+03 |
|
Pressure (bar) |
|
-4.12677e+03 |
|
|
|
Step Time |
|
356 356.00000 |
|
|
|
Step Time |
|
357 357.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.17685e+01 7.51285e+01 6.54376e+01 5.31242e+01 -6.94414e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66496e+03 -2.71395e+02 -2.19010e+03 1.52403e+02 -5.72554e+03 |
|
Pressure (bar) |
|
-3.97759e+03 |
|
|
|
Step Time |
|
358 358.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.32284e+01 7.47243e+01 6.55235e+01 5.31658e+01 -6.93934e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66428e+03 -2.71272e+02 -2.19356e+03 1.52135e+02 -5.72727e+03 |
|
Pressure (bar) |
|
-4.17497e+03 |
|
|
|
Step Time |
|
359 359.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.29608e+01 7.55023e+01 6.54384e+01 5.30753e+01 -6.94514e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66512e+03 -2.71246e+02 -2.19360e+03 1.51841e+02 -5.72809e+03 |
|
Pressure (bar) |
|
-3.96378e+03 |
|
|
|
Step Time |
|
360 360.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.54327e+01 7.50083e+01 6.55614e+01 5.31440e+01 -6.93822e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66413e+03 -2.71093e+02 -2.19783e+03 1.51566e+02 -5.72928e+03 |
|
Pressure (bar) |
|
-4.24534e+03 |
|
|
|
Step Time |
|
361 361.00000 |
|
|
|
Step Time |
|
362 362.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.11761e+01 7.47354e+01 6.54914e+01 5.30798e+01 -6.94239e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66473e+03 -2.71096e+02 -2.19737e+03 1.51416e+02 -5.73424e+03 |
|
Pressure (bar) |
|
-4.07763e+03 |
|
|
|
Step Time |
|
363 363.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.78862e+01 7.53757e+01 6.56131e+01 5.30559e+01 -6.93742e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66404e+03 -2.70606e+02 -2.20810e+03 1.50122e+02 -5.73763e+03 |
|
Pressure (bar) |
|
-4.34238e+03 |
|
|
|
Step Time |
|
364 364.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.17466e+01 7.49765e+01 6.55100e+01 5.29663e+01 -6.94342e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66491e+03 -2.70614e+02 -2.20708e+03 1.49956e+02 -5.74440e+03 |
|
Pressure (bar) |
|
-4.09441e+03 |
|
|
|
Step Time |
|
365 365.00000 |
|
|
|
Step Time |
|
366 366.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.33943e+01 7.47812e+01 6.55781e+01 5.29894e+01 -6.93984e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66440e+03 -2.70459e+02 -2.21045e+03 1.49635e+02 -5.74587e+03 |
|
Pressure (bar) |
|
-4.24344e+03 |
|
|
|
Step Time |
|
367 367.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.22807e+01 7.51856e+01 6.55104e+01 5.29184e+01 -6.94416e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66503e+03 -2.70415e+02 -2.21064e+03 1.49408e+02 -5.74772e+03 |
|
Pressure (bar) |
|
-4.08273e+03 |
|
|
|
Step Time |
|
368 368.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.49017e+01 7.49659e+01 6.56067e+01 5.29632e+01 -6.93899e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66429e+03 -2.70241e+02 -2.21451e+03 1.49098e+02 -5.74845e+03 |
|
Pressure (bar) |
|
-4.29889e+03 |
|
|
|
Step Time |
|
369 369.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.34704e+01 7.55727e+01 6.55072e+01 5.28684e+01 -6.94521e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66519e+03 -2.70210e+02 -2.21407e+03 1.48875e+02 -5.75012e+03 |
|
Pressure (bar) |
|
-4.06490e+03 |
|
|
|
Step Time |
|
370 370.00000 |
|
|
|
Step Time |
|
371 371.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.21224e+01 7.47571e+01 6.55701e+01 5.29028e+01 -6.94149e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66466e+03 -2.70112e+02 -2.21637e+03 1.48712e+02 -5.75401e+03 |
|
Pressure (bar) |
|
-4.20753e+03 |
|
|
|
Step Time |
|
372 372.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.47668e+01 7.59381e+01 6.55153e+01 5.27848e+01 -6.94594e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66531e+03 -2.69776e+02 -2.22110e+03 1.47861e+02 -5.75627e+03 |
|
Pressure (bar) |
|
-4.07864e+03 |
|
|
|
Step Time |
|
373 373.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.31425e+01 7.48274e+01 6.56069e+01 5.28381e+01 -6.94059e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66454e+03 -2.69643e+02 -2.22411e+03 1.47662e+02 -5.76116e+03 |
|
Pressure (bar) |
|
-4.28121e+03 |
|
|
|
Step Time |
|
374 374.00000 |
|
|
|
Step Time |
|
375 375.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.24460e+01 7.51591e+01 6.55555e+01 5.27794e+01 -6.94381e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66501e+03 -2.69567e+02 -2.22471e+03 1.47436e+02 -5.76286e+03 |
|
Pressure (bar) |
|
-4.16284e+03 |
|
|
|
Step Time |
|
376 376.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.40596e+01 7.49212e+01 6.56282e+01 5.28083e+01 -6.93995e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66446e+03 -2.69393e+02 -2.22800e+03 1.47147e+02 -5.76423e+03 |
|
Pressure (bar) |
|
-4.32409e+03 |
|
|
|
Step Time |
|
377 377.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.31355e+01 7.54128e+01 6.55524e+01 5.27318e+01 -6.94458e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66513e+03 -2.69329e+02 -2.22811e+03 1.46932e+02 -5.76575e+03 |
|
Pressure (bar) |
|
-4.15183e+03 |
|
|
|
Step Time |
|
378 378.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.57060e+01 7.51265e+01 6.56563e+01 5.27836e+01 -6.93903e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66434e+03 -2.69132e+02 -2.23198e+03 1.46639e+02 -5.76647e+03 |
|
Pressure (bar) |
|
-4.38055e+03 |
|
|
|
Step Time |
|
379 379.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.45892e+01 7.58647e+01 6.55455e+01 5.26817e+01 -6.94570e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66530e+03 -2.69086e+02 -2.23138e+03 1.46439e+02 -5.76760e+03 |
|
Pressure (bar) |
|
-4.12972e+03 |
|
|
|
Step Time |
|
380 380.00000 |
|
|
|
Step Time |
|
381 381.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.26784e+01 7.48969e+01 6.56133e+01 5.27201e+01 -6.94171e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66473e+03 -2.68975e+02 -2.23372e+03 1.46277e+02 -5.77218e+03 |
|
Pressure (bar) |
|
-4.28042e+03 |
|
|
|
Step Time |
|
382 382.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.61684e+01 7.63007e+01 6.55502e+01 5.25814e+01 -6.94646e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66543e+03 -2.68455e+02 -2.23975e+03 1.45283e+02 -5.77470e+03 |
|
Pressure (bar) |
|
-4.14837e+03 |
|
|
|
Step Time |
|
383 383.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.38036e+01 7.49827e+01 6.56496e+01 5.26404e+01 -6.94071e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66460e+03 -2.68304e+02 -2.24284e+03 1.45080e+02 -5.78053e+03 |
|
Pressure (bar) |
|
-4.36184e+03 |
|
|
|
Step Time |
|
384 384.00000 |
|
|
|
Step Time |
|
385 385.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.32560e+01 7.53834e+01 6.55916e+01 5.25768e+01 -6.94416e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66510e+03 -2.68201e+02 -2.24342e+03 1.44859e+02 -5.78200e+03 |
|
Pressure (bar) |
|
-4.23373e+03 |
|
|
|
Step Time |
|
386 386.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.47812e+01 7.50863e+01 6.56695e+01 5.26114e+01 -6.94001e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66451e+03 -2.68009e+02 -2.24665e+03 1.44592e+02 -5.78337e+03 |
|
Pressure (bar) |
|
-4.40432e+03 |
|
|
|
Step Time |
|
387 387.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.41041e+01 7.56828e+01 6.55846e+01 5.25292e+01 -6.94498e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66523e+03 -2.67923e+02 -2.24668e+03 1.44394e+02 -5.78448e+03 |
|
Pressure (bar) |
|
-4.21967e+03 |
|
|
|
Step Time |
|
388 388.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.65869e+01 7.53195e+01 6.56972e+01 5.25881e+01 -6.93902e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66437e+03 -2.67703e+02 -2.25056e+03 1.44113e+02 -5.78527e+03 |
|
Pressure (bar) |
|
-4.46311e+03 |
|
|
|
Step Time |
|
389 389.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.58757e+01 7.62146e+01 6.55739e+01 5.24788e+01 -6.94618e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66541e+03 -2.67640e+02 -2.24980e+03 1.43941e+02 -5.78571e+03 |
|
Pressure (bar) |
|
-4.19449e+03 |
|
|
|
Step Time |
|
390 390.00000 |
|
|
|
Step Time |
|
391 391.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.32819e+01 7.50680e+01 6.56473e+01 5.25214e+01 -6.94189e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66479e+03 -2.67516e+02 -2.25220e+03 1.43777e+02 -5.79115e+03 |
|
Pressure (bar) |
|
-4.35376e+03 |
|
|
|
Step Time |
|
392 392.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.78078e+01 7.67456e+01 6.55733e+01 5.23536e+01 -6.94695e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66554e+03 -2.66704e+02 -2.26020e+03 1.42569e+02 -5.79434e+03 |
|
Pressure (bar) |
|
-4.22277e+03 |
|
|
|
Step Time |
|
393 393.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.45522e+01 7.51839e+01 6.56814e+01 5.24188e+01 -6.94077e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66465e+03 -2.66534e+02 -2.26337e+03 1.42357e+02 -5.80130e+03 |
|
Pressure (bar) |
|
-4.44732e+03 |
|
|
|
Step Time |
|
394 394.00000 |
|
|
|
Step Time |
|
395 395.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.41807e+01 7.56635e+01 6.56155e+01 5.23499e+01 -6.94447e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66519e+03 -2.66400e+02 -2.26391e+03 1.42147e+02 -5.80249e+03 |
|
Pressure (bar) |
|
-4.30739e+03 |
|
|
|
Step Time |
|
396 396.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.55960e+01 7.52997e+01 6.56996e+01 5.23902e+01 -6.94001e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66455e+03 -2.66189e+02 -2.26712e+03 1.41895e+02 -5.80392e+03 |
|
Pressure (bar) |
|
-4.48859e+03 |
|
|
|
Step Time |
|
397 397.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.52204e+01 7.60181e+01 6.56042e+01 5.23016e+01 -6.94535e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66532e+03 -2.66080e+02 -2.26705e+03 1.41719e+02 -5.80453e+03 |
|
Pressure (bar) |
|
-4.29001e+03 |
|
|
|
Step Time |
|
398 398.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.75872e+01 7.55668e+01 6.57266e+01 5.23682e+01 -6.93894e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66440e+03 -2.65836e+02 -2.27098e+03 1.41443e+02 -5.80546e+03 |
|
Pressure (bar) |
|
-4.54932e+03 |
|
|
|
Step Time |
|
399 399.00000 |
|
|
|
Step Time |
|
400 400.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.37153e+01 7.53473e+01 6.56511e+01 5.23055e+01 -6.94278e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66495e+03 -2.65800e+02 -2.27050e+03 1.41362e+02 -5.80981e+03 |
|
Pressure (bar) |
|
-4.39283e+03 |
|
|
|
Step Time |
|
401 401.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.98035e+01 7.59406e+01 6.57482e+01 5.22793e+01 -6.93808e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66429e+03 -2.64908e+02 -2.28028e+03 1.40304e+02 -5.81234e+03 |
|
Pressure (bar) |
|
-4.62687e+03 |
|
|
|
Step Time |
|
402 402.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.42186e+01 7.56188e+01 6.56386e+01 5.21920e+01 -6.94363e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66509e+03 -2.64876e+02 -2.27927e+03 1.40227e+02 -5.81828e+03 |
|
Pressure (bar) |
|
-4.39640e+03 |
|
|
|
Step Time |
|
403 403.00000 |
|
|
|
Step Time |
|
404 404.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.57734e+01 7.54451e+01 6.57024e+01 5.22140e+01 -6.94028e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66461e+03 -2.64624e+02 -2.28237e+03 1.39945e+02 -5.81947e+03 |
|
Pressure (bar) |
|
-4.53313e+03 |
|
|
|
Step Time |
|
405 405.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.46875e+01 7.58283e+01 6.56270e+01 5.21444e+01 -6.94426e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66519e+03 -2.64513e+02 -2.28246e+03 1.39805e+02 -5.82101e+03 |
|
Pressure (bar) |
|
-4.38226e+03 |
|
|
|
Step Time |
|
406 406.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.71431e+01 7.56255e+01 6.57201e+01 5.21876e+01 -6.93946e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66449e+03 -2.64245e+02 -2.28605e+03 1.39516e+02 -5.82153e+03 |
|
Pressure (bar) |
|
-4.58049e+03 |
|
|
|
Step Time |
|
407 407.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.57307e+01 7.61961e+01 6.56117e+01 5.20948e+01 -6.94520e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66533e+03 -2.64150e+02 -2.28554e+03 1.39398e+02 -5.82293e+03 |
|
Pressure (bar) |
|
-4.36107e+03 |
|
|
|
Step Time |
|
408 408.00000 |
|
|
|
Step Time |
|
409 409.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.46186e+01 7.54643e+01 6.56741e+01 5.21283e+01 -6.94174e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66483e+03 -2.64005e+02 -2.28768e+03 1.39236e+02 -5.82633e+03 |
|
Pressure (bar) |
|
-4.49274e+03 |
|
|
|
Step Time |
|
410 410.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.68821e+01 7.65615e+01 6.55976e+01 5.20119e+01 -6.94580e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66542e+03 -2.63418e+02 -2.29184e+03 1.38613e+02 -5.82796e+03 |
|
Pressure (bar) |
|
-4.36564e+03 |
|
|
|
Step Time |
|
411 411.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.55619e+01 7.55618e+01 6.56890e+01 5.20636e+01 -6.94082e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66470e+03 -2.63230e+02 -2.29466e+03 1.38409e+02 -5.83225e+03 |
|
Pressure (bar) |
|
-4.55356e+03 |
|
|
|
Step Time |
|
412 412.00000 |
|
|
|
Step Time |
|
413 413.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.48713e+01 7.58771e+01 6.56307e+01 5.20061e+01 -6.94379e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66513e+03 -2.63087e+02 -2.29514e+03 1.38260e+02 -5.83366e+03 |
|
Pressure (bar) |
|
-4.44177e+03 |
|
|
|
Step Time |
|
414 414.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.64037e+01 7.56623e+01 6.56996e+01 5.20339e+01 -6.94019e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66461e+03 -2.62830e+02 -2.29818e+03 1.37999e+02 -5.83477e+03 |
|
Pressure (bar) |
|
-4.58993e+03 |
|
|
|
Step Time |
|
415 415.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.54772e+01 7.61246e+01 6.56162e+01 5.19591e+01 -6.94447e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66523e+03 -2.62702e+02 -2.29820e+03 1.37871e+02 -5.83603e+03 |
|
Pressure (bar) |
|
-4.42785e+03 |
|
|
|
Step Time |
|
416 416.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.79043e+01 7.58599e+01 6.57173e+01 5.20091e+01 -6.93929e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66449e+03 -2.62421e+02 -2.30179e+03 1.37594e+02 -5.83655e+03 |
|
Pressure (bar) |
|
-4.63917e+03 |
|
|
|
Step Time |
|
417 417.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.67589e+01 7.65509e+01 6.55978e+01 5.19096e+01 -6.94547e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66538e+03 -2.62314e+02 -2.30114e+03 1.37496e+02 -5.83746e+03 |
|
Pressure (bar) |
|
-4.40378e+03 |
|
|
|
Step Time |
|
418 418.00000 |
|
|
|
Step Time |
|
419 419.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.51425e+01 7.56786e+01 6.56652e+01 5.19470e+01 -6.94175e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66484e+03 -2.62161e+02 -2.30332e+03 1.37332e+02 -5.84150e+03 |
|
Pressure (bar) |
|
-4.54374e+03 |
|
|
|
Step Time |
|
420 420.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.81667e+01 7.69851e+01 6.55766e+01 5.18107e+01 -6.94608e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66548e+03 -2.61355e+02 -2.30862e+03 1.36599e+02 -5.84326e+03 |
|
Pressure (bar) |
|
-4.41111e+03 |
|
|
|
Step Time |
|
421 421.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.61840e+01 7.57943e+01 6.56759e+01 5.18681e+01 -6.94072e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66470e+03 -2.61153e+02 -2.31152e+03 1.36389e+02 -5.84840e+03 |
|
Pressure (bar) |
|
-4.61002e+03 |
|
|
|
Step Time |
|
422 422.00000 |
|
|
|
Step Time |
|
423 423.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.56213e+01 7.61733e+01 6.56109e+01 5.18060e+01 -6.94391e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66516e+03 -2.60986e+02 -2.31198e+03 1.36245e+02 -5.84962e+03 |
|
Pressure (bar) |
|
-4.48925e+03 |
|
|
|
Step Time |
|
424 424.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.70852e+01 7.59028e+01 6.56856e+01 5.18393e+01 -6.94004e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66460e+03 -2.60722e+02 -2.31498e+03 1.35999e+02 -5.85073e+03 |
|
Pressure (bar) |
|
-4.64671e+03 |
|
|
|
Step Time |
|
425 425.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.63708e+01 7.64611e+01 6.55932e+01 5.17590e+01 -6.94464e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66527e+03 -2.60576e+02 -2.31492e+03 1.35886e+02 -5.85164e+03 |
|
Pressure (bar) |
|
-4.47222e+03 |
|
|
|
Step Time |
|
426 426.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.87358e+01 7.61252e+01 6.57030e+01 5.18160e+01 -6.93907e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66447e+03 -2.60282e+02 -2.31853e+03 1.35614e+02 -5.85223e+03 |
|
Pressure (bar) |
|
-4.69767e+03 |
|
|
|
Step Time |
|
427 427.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.79424e+01 7.69587e+01 6.55714e+01 5.17094e+01 -6.94572e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66543e+03 -2.60164e+02 -2.31772e+03 1.35540e+02 -5.85254e+03 |
|
Pressure (bar) |
|
-4.44515e+03 |
|
|
|
Step Time |
|
428 428.00000 |
|
|
|
Step Time |
|
429 429.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.57093e+01 7.59217e+01 6.56444e+01 5.17508e+01 -6.94171e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66485e+03 -2.60002e+02 -2.31996e+03 1.35372e+02 -5.85735e+03 |
|
Pressure (bar) |
|
-4.59330e+03 |
|
|
|
Step Time |
|
430 430.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.96654e+01 7.74841e+01 6.55396e+01 5.15868e+01 -6.94631e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66552e+03 -2.58864e+02 -2.32697e+03 1.34478e+02 -5.85954e+03 |
|
Pressure (bar) |
|
-4.45868e+03 |
|
|
|
Step Time |
|
431 431.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.68844e+01 7.60703e+01 6.56476e+01 5.16503e+01 -6.94054e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66468e+03 -2.58649e+02 -2.32995e+03 1.34258e+02 -5.86572e+03 |
|
Pressure (bar) |
|
-4.66869e+03 |
|
|
|
Step Time |
|
432 432.00000 |
|
|
|
Step Time |
|
433 433.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.64741e+01 7.65208e+01 6.55749e+01 5.15831e+01 -6.94397e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66518e+03 -2.58455e+02 -2.33038e+03 1.34124e+02 -5.86668e+03 |
|
Pressure (bar) |
|
-4.53702e+03 |
|
|
|
Step Time |
|
434 434.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.78536e+01 7.61891e+01 6.56559e+01 5.16218e+01 -6.93980e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66458e+03 -2.58183e+02 -2.33336e+03 1.33887e+02 -5.86786e+03 |
|
Pressure (bar) |
|
-4.70466e+03 |
|
|
|
Step Time |
|
435 435.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.73974e+01 7.68573e+01 6.55534e+01 5.15356e+01 -6.94475e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66530e+03 -2.58019e+02 -2.33320e+03 1.33793e+02 -5.86832e+03 |
|
Pressure (bar) |
|
-4.51721e+03 |
|
|
|
Step Time |
|
436 436.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.96824e+01 7.64414e+01 6.56730e+01 5.15999e+01 -6.93876e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66443e+03 -2.57710e+02 -2.33688e+03 1.33521e+02 -5.86903e+03 |
|
Pressure (bar) |
|
-4.75830e+03 |
|
|
|
Step Time |
|
437 437.00000 |
|
|
|
Step Time |
|
438 438.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.61012e+01 7.62574e+01 6.55942e+01 5.15391e+01 -6.94233e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66494e+03 -2.57650e+02 -2.33636e+03 1.33488e+02 -5.87292e+03 |
|
Pressure (bar) |
|
-4.61139e+03 |
|
|
|
Step Time |
|
439 439.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.17244e+01 7.68173e+01 6.56687e+01 5.15098e+01 -6.93786e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66430e+03 -2.56462e+02 -2.34546e+03 1.32595e+02 -5.87484e+03 |
|
Pressure (bar) |
|
-4.82153e+03 |
|
|
|
Step Time |
|
440 440.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.65549e+01 7.65457e+01 6.55553e+01 5.14253e+01 -6.94302e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66505e+03 -2.56404e+02 -2.34445e+03 1.32579e+02 -5.88018e+03 |
|
Pressure (bar) |
|
-4.60610e+03 |
|
|
|
Step Time |
|
441 441.00000 |
|
|
|
Step Time |
|
442 442.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.80368e+01 7.63900e+01 6.56144e+01 5.14461e+01 -6.93988e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66459e+03 -2.56084e+02 -2.34733e+03 1.32327e+02 -5.88113e+03 |
|
Pressure (bar) |
|
-4.73213e+03 |
|
|
|
Step Time |
|
443 443.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.69733e+01 7.67516e+01 6.55339e+01 5.13785e+01 -6.94357e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66513e+03 -2.55931e+02 -2.34734e+03 1.32249e+02 -5.88246e+03 |
|
Pressure (bar) |
|
-4.58993e+03 |
|
|
|
Step Time |
|
444 444.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.93030e+01 7.65654e+01 6.56228e+01 5.14198e+01 -6.93908e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66448e+03 -2.55597e+02 -2.35068e+03 1.31981e+02 -5.88280e+03 |
|
Pressure (bar) |
|
-4.77357e+03 |
|
|
|
Step Time |
|
445 445.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.79058e+01 7.71009e+01 6.55089e+01 5.13299e+01 -6.94441e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66525e+03 -2.55463e+02 -2.35011e+03 1.31935e+02 -5.88399e+03 |
|
Pressure (bar) |
|
-4.56732e+03 |
|
|
|
Step Time |
|
446 446.00000 |
|
|
|
Step Time |
|
447 447.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.69664e+01 7.64339e+01 6.55698e+01 5.13621e+01 -6.94117e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66478e+03 -2.55286e+02 -2.35211e+03 1.31777e+02 -5.88701e+03 |
|
Pressure (bar) |
|
-4.68973e+03 |
|
|
|
Step Time |
|
448 448.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.89417e+01 7.74579e+01 6.54771e+01 5.12494e+01 -6.94490e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66532e+03 -2.54547e+02 -2.35573e+03 1.31327e+02 -5.88809e+03 |
|
Pressure (bar) |
|
-4.56407e+03 |
|
|
|
Step Time |
|
449 449.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.78460e+01 7.65460e+01 6.55667e+01 5.12993e+01 -6.94025e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66464e+03 -2.54322e+02 -2.35837e+03 1.31122e+02 -5.89190e+03 |
|
Pressure (bar) |
|
-4.73924e+03 |
|
|
|
Step Time |
|
450 450.00000 |
|
|
|
Step Time |
|
451 451.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.71597e+01 7.68435e+01 6.55036e+01 5.12434e+01 -6.94299e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66504e+03 -2.54139e+02 -2.35875e+03 1.31029e+02 -5.89309e+03 |
|
Pressure (bar) |
|
-4.63333e+03 |
|
|
|
Step Time |
|
452 452.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.86305e+01 7.66497e+01 6.55682e+01 5.12697e+01 -6.93962e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66455e+03 -2.53825e+02 -2.36158e+03 1.30791e+02 -5.89398e+03 |
|
Pressure (bar) |
|
-4.77008e+03 |
|
|
|
Step Time |
|
453 453.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.77011e+01 7.70826e+01 6.54798e+01 5.11973e+01 -6.94359e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66513e+03 -2.53658e+02 -2.36152e+03 1.30726e+02 -5.89506e+03 |
|
Pressure (bar) |
|
-4.61725e+03 |
|
|
|
Step Time |
|
454 454.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.00211e+01 7.68411e+01 6.55765e+01 5.12449e+01 -6.93875e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66442e+03 -2.53321e+02 -2.36486e+03 1.30462e+02 -5.89540e+03 |
|
Pressure (bar) |
|
-4.81322e+03 |
|
|
|
Step Time |
|
455 455.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.88547e+01 7.74852e+01 6.54520e+01 5.11487e+01 -6.94448e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66526e+03 -2.53178e+02 -2.36416e+03 1.30436e+02 -5.89617e+03 |
|
Pressure (bar) |
|
-4.59173e+03 |
|
|
|
Step Time |
|
456 456.00000 |
|
|
|
Step Time |
|
457 457.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.74543e+01 7.66885e+01 6.55178e+01 5.11846e+01 -6.94101e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66475e+03 -2.52996e+02 -2.36620e+03 1.30273e+02 -5.89977e+03 |
|
Pressure (bar) |
|
-4.72177e+03 |
|
|
|
Step Time |
|
458 458.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.01259e+01 7.79071e+01 6.54106e+01 5.10535e+01 -6.94497e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66532e+03 -2.52035e+02 -2.37078e+03 1.29744e+02 -5.90084e+03 |
|
Pressure (bar) |
|
-4.59041e+03 |
|
|
|
Step Time |
|
459 459.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.84264e+01 7.68194e+01 6.55079e+01 5.11087e+01 -6.93997e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66460e+03 -2.51802e+02 -2.37350e+03 1.29530e+02 -5.90545e+03 |
|
Pressure (bar) |
|
-4.77644e+03 |
|
|
|
Step Time |
|
460 460.00000 |
|
|
|
Step Time |
|
461 461.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.78496e+01 7.71738e+01 6.54383e+01 5.10485e+01 -6.94292e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66503e+03 -2.51598e+02 -2.37386e+03 1.29444e+02 -5.90647e+03 |
|
Pressure (bar) |
|
-4.66239e+03 |
|
|
|
Step Time |
|
462 462.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.92709e+01 7.69299e+01 6.55088e+01 5.10801e+01 -6.93929e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66450e+03 -2.51286e+02 -2.37664e+03 1.29215e+02 -5.90736e+03 |
|
Pressure (bar) |
|
-4.80791e+03 |
|
|
|
Step Time |
|
463 463.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.85235e+01 7.74483e+01 6.54120e+01 5.10026e+01 -6.94356e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66512e+03 -2.51106e+02 -2.37651e+03 1.29164e+02 -5.90813e+03 |
|
Pressure (bar) |
|
-4.64376e+03 |
|
|
|
Step Time |
|
464 464.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.08090e+01 7.71440e+01 6.55174e+01 5.10568e+01 -6.93836e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66436e+03 -2.50764e+02 -2.37989e+03 1.28900e+02 -5.90852e+03 |
|
Pressure (bar) |
|
-4.85331e+03 |
|
|
|
Step Time |
|
465 465.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.99459e+01 7.79160e+01 6.53815e+01 5.09540e+01 -6.94453e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66526e+03 -2.50615e+02 -2.37904e+03 1.28896e+02 -5.90876e+03 |
|
Pressure (bar) |
|
-4.61556e+03 |
|
|
|
Step Time |
|
466 466.00000 |
|
|
|
Step Time |
|
467 467.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.79799e+01 7.69666e+01 6.54527e+01 5.09937e+01 -6.94079e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66471e+03 -2.50428e+02 -2.38114e+03 1.28728e+02 -5.91309e+03 |
|
Pressure (bar) |
|
-4.75386e+03 |
|
|
|
Step Time |
|
468 468.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.15028e+01 7.84210e+01 6.53269e+01 5.08383e+01 -6.94499e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66532e+03 -2.49148e+02 -2.38709e+03 1.28087e+02 -5.91433e+03 |
|
Pressure (bar) |
|
-4.61781e+03 |
|
|
|
Step Time |
|
469 469.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.90717e+01 7.71277e+01 6.54323e+01 5.08990e+01 -6.93961e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66453e+03 -2.48906e+02 -2.38990e+03 1.27861e+02 -5.91989e+03 |
|
Pressure (bar) |
|
-4.81434e+03 |
|
|
|
Step Time |
|
470 470.00000 |
|
|
|
Step Time |
|
471 471.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.86281e+01 7.75465e+01 6.53556e+01 5.08344e+01 -6.94278e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66500e+03 -2.48681e+02 -2.39022e+03 1.27784e+02 -5.92069e+03 |
|
Pressure (bar) |
|
-4.69086e+03 |
|
|
|
Step Time |
|
472 472.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.99863e+01 7.72478e+01 6.54324e+01 5.08711e+01 -6.93889e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66443e+03 -2.48369e+02 -2.39301e+03 1.27559e+02 -5.92164e+03 |
|
Pressure (bar) |
|
-4.84635e+03 |
|
|
|
Step Time |
|
473 473.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.94646e+01 7.78645e+01 6.53263e+01 5.07882e+01 -6.94348e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66509e+03 -2.48176e+02 -2.39277e+03 1.27525e+02 -5.92202e+03 |
|
Pressure (bar) |
|
-4.66980e+03 |
|
|
|
Step Time |
|
474 474.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.16987e+01 7.74901e+01 6.54412e+01 5.08492e+01 -6.93788e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66428e+03 -2.47828e+02 -2.39621e+03 1.27258e+02 -5.92252e+03 |
|
Pressure (bar) |
|
-4.89356e+03 |
|
|
|
Step Time |
|
475 475.00000 |
|
|
|
Step Time |
|
476 476.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.83212e+01 7.73202e+01 6.53612e+01 5.07910e+01 -6.94119e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66476e+03 -2.47755e+02 -2.39569e+03 1.27260e+02 -5.92609e+03 |
|
Pressure (bar) |
|
-4.75593e+03 |
|
|
|
Step Time |
|
477 477.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.36276e+01 7.78700e+01 6.54132e+01 5.07556e+01 -6.93695e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66414e+03 -2.46335e+02 -2.40440e+03 1.26473e+02 -5.92766e+03 |
|
Pressure (bar) |
|
-4.94711e+03 |
|
|
|
Step Time |
|
478 478.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.87416e+01 7.76149e+01 6.52989e+01 5.06750e+01 -6.94173e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66483e+03 -2.46266e+02 -2.40341e+03 1.26500e+02 -5.93261e+03 |
|
Pressure (bar) |
|
-4.74576e+03 |
|
|
|
Step Time |
|
479 479.00000 |
|
|
|
Step Time |
|
480 480.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.01769e+01 7.74814e+01 6.53529e+01 5.06940e+01 -6.93880e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66440e+03 -2.45903e+02 -2.40610e+03 1.26269e+02 -5.93336e+03 |
|
Pressure (bar) |
|
-4.86201e+03 |
|
|
|
Step Time |
|
481 481.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.91197e+01 7.78131e+01 6.52701e+01 5.06295e+01 -6.94221e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66490e+03 -2.45730e+02 -2.40604e+03 1.26238e+02 -5.93454e+03 |
|
Pressure (bar) |
|
-4.72861e+03 |
|
|
|
Step Time |
|
482 482.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.13706e+01 7.76540e+01 6.53534e+01 5.06681e+01 -6.93802e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66428e+03 -2.45356e+02 -2.40915e+03 1.25984e+02 -5.93470e+03 |
|
Pressure (bar) |
|
-4.89820e+03 |
|
|
|
Step Time |
|
483 483.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.99703e+01 7.81439e+01 6.52377e+01 5.05824e+01 -6.94295e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66500e+03 -2.45202e+02 -2.40857e+03 1.25993e+02 -5.93579e+03 |
|
Pressure (bar) |
|
-4.70538e+03 |
|
|
|
Step Time |
|
484 484.00000 |
|
|
|
Step Time |
|
485 485.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.91608e+01 7.75337e+01 6.52958e+01 5.06127e+01 -6.93994e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66456e+03 -2.45005e+02 -2.41043e+03 1.25838e+02 -5.93850e+03 |
|
Pressure (bar) |
|
-4.81872e+03 |
|
|
|
Step Time |
|
486 486.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.09123e+01 7.84830e+01 6.51936e+01 5.05070e+01 -6.94335e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66505e+03 -2.44219e+02 -2.41347e+03 1.25526e+02 -5.93907e+03 |
|
Pressure (bar) |
|
-4.69752e+03 |
|
|
|
Step Time |
|
487 487.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.99874e+01 7.76499e+01 6.52797e+01 5.05542e+01 -6.93903e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66442e+03 -2.43972e+02 -2.41594e+03 1.25322e+02 -5.94248e+03 |
|
Pressure (bar) |
|
-4.86011e+03 |
|
|
|
Step Time |
|
488 488.00000 |
|
|
|
Step Time |
|
489 489.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.92947e+01 7.79220e+01 6.52146e+01 5.05011e+01 -6.94156e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66479e+03 -2.43773e+02 -2.41623e+03 1.25272e+02 -5.94353e+03 |
|
Pressure (bar) |
|
-4.76090e+03 |
|
|
|
Step Time |
|
490 490.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.07344e+01 7.77558e+01 6.52742e+01 5.05253e+01 -6.93841e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66433e+03 -2.43423e+02 -2.41887e+03 1.25050e+02 -5.94422e+03 |
|
Pressure (bar) |
|
-4.88736e+03 |
|
|
|
Step Time |
|
491 491.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.97871e+01 7.81493e+01 6.51843e+01 5.04565e+01 -6.94207e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66486e+03 -2.43240e+02 -2.41876e+03 1.25032e+02 -5.94519e+03 |
|
Pressure (bar) |
|
-4.74434e+03 |
|
|
|
Step Time |
|
492 492.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.20517e+01 7.79436e+01 6.52754e+01 5.05012e+01 -6.93757e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66420e+03 -2.42869e+02 -2.42188e+03 1.24778e+02 -5.94534e+03 |
|
Pressure (bar) |
|
-4.92541e+03 |
|
|
|
Step Time |
|
493 493.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.08446e+01 7.85281e+01 6.51501e+01 5.04098e+01 -6.94287e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66497e+03 -2.42711e+02 -2.42117e+03 1.24805e+02 -5.94606e+03 |
|
Pressure (bar) |
|
-4.71890e+03 |
|
|
|
Step Time |
|
494 494.00000 |
|
|
|
Step Time |
|
495 495.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.96097e+01 7.77983e+01 6.52130e+01 5.04436e+01 -6.93965e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66450e+03 -2.42514e+02 -2.42307e+03 1.24644e+02 -5.94932e+03 |
|
Pressure (bar) |
|
-4.83923e+03 |
|
|
|
Step Time |
|
496 496.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.20004e+01 7.89255e+01 6.50970e+01 5.03228e+01 -6.94327e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66502e+03 -2.41535e+02 -2.42685e+03 1.24283e+02 -5.94972e+03 |
|
Pressure (bar) |
|
-4.71264e+03 |
|
|
|
Step Time |
|
497 497.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.05210e+01 7.79317e+01 6.51900e+01 5.03746e+01 -6.93863e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66435e+03 -2.41284e+02 -2.42939e+03 1.24067e+02 -5.95387e+03 |
|
Pressure (bar) |
|
-4.88528e+03 |
|
|
|
Step Time |
|
498 498.00000 |
|
|
|
Step Time |
|
499 499.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
6.99208e+01 7.82533e+01 6.51191e+01 5.03179e+01 -6.94134e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66474e+03 -2.41068e+02 -2.42966e+03 1.24024e+02 -5.95478e+03 |
|
Pressure (bar) |
|
-4.77853e+03 |
|
|
|
Step Time |
|
500 500.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.13296e+01 7.80442e+01 6.51842e+01 5.03468e+01 -6.93797e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66425e+03 -2.40728e+02 -2.43227e+03 1.23807e+02 -5.95547e+03 |
|
Pressure (bar) |
|
-4.91321e+03 |
|
|
|
Step Time |
|
501 501.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.05368e+01 7.85125e+01 6.50867e+01 5.02735e+01 -6.94190e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66482e+03 -2.40536e+02 -2.43208e+03 1.23802e+02 -5.95616e+03 |
|
Pressure (bar) |
|
-4.75977e+03 |
|
|
|
Step Time |
|
502 502.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.27939e+01 7.82545e+01 6.51860e+01 5.03240e+01 -6.93708e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66411e+03 -2.40167e+02 -2.43523e+03 1.23546e+02 -5.95635e+03 |
|
Pressure (bar) |
|
-4.95319e+03 |
|
|
|
Step Time |
|
503 503.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.18458e+01 7.89507e+01 6.50506e+01 5.02269e+01 -6.94276e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66494e+03 -2.40006e+02 -2.43439e+03 1.23594e+02 -5.95661e+03 |
|
Pressure (bar) |
|
-4.73200e+03 |
|
|
|
Step Time |
|
504 504.00000 |
|
|
|
Step Time |
|
505 505.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.00863e+01 7.80802e+01 6.51182e+01 5.02640e+01 -6.93930e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66443e+03 -2.39806e+02 -2.43635e+03 1.23425e+02 -5.96055e+03 |
|
Pressure (bar) |
|
-4.85982e+03 |
|
|
|
Step Time |
|
506 506.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.32586e+01 7.94207e+01 6.49835e+01 5.01228e+01 -6.94313e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66498e+03 -2.38567e+02 -2.44113e+03 1.22995e+02 -5.96084e+03 |
|
Pressure (bar) |
|
-4.72742e+03 |
|
|
|
Step Time |
|
507 507.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.11019e+01 7.82391e+01 6.50839e+01 5.01796e+01 -6.93815e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66425e+03 -2.38311e+02 -2.44376e+03 1.22767e+02 -5.96589e+03 |
|
Pressure (bar) |
|
-4.90992e+03 |
|
|
|
Step Time |
|
508 508.00000 |
|
|
|
Step Time |
|
509 509.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.06181e+01 7.86171e+01 6.50066e+01 5.01189e+01 -6.94106e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66468e+03 -2.38079e+02 -2.44400e+03 1.22733e+02 -5.96660e+03 |
|
Pressure (bar) |
|
-4.79522e+03 |
|
|
|
Step Time |
|
510 510.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.19846e+01 7.83618e+01 6.50778e+01 5.01526e+01 -6.93745e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66415e+03 -2.37746e+02 -2.44660e+03 1.22517e+02 -5.96734e+03 |
|
Pressure (bar) |
|
-4.93870e+03 |
|
|
|
Step Time |
|
511 511.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.13850e+01 7.89143e+01 6.49723e+01 5.00746e+01 -6.94167e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66476e+03 -2.37545e+02 -2.44632e+03 1.22528e+02 -5.96770e+03 |
|
Pressure (bar) |
|
-4.77476e+03 |
|
|
|
Step Time |
|
512 512.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.36223e+01 7.85997e+01 6.50801e+01 5.01312e+01 -6.93649e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66400e+03 -2.37176e+02 -2.44953e+03 1.22265e+02 -5.96795e+03 |
|
Pressure (bar) |
|
-4.98144e+03 |
|
|
|
Step Time |
|
513 513.00000 |
|
|
|
Step Time |
|
514 514.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.03613e+01 7.84185e+01 6.50014e+01 5.00764e+01 -6.93954e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66445e+03 -2.37099e+02 -2.44903e+03 1.22292e+02 -5.97136e+03 |
|
Pressure (bar) |
|
-4.85385e+03 |
|
|
|
Step Time |
|
515 515.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.55199e+01 7.89983e+01 6.50275e+01 5.00273e+01 -6.93553e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66385e+03 -2.35417e+02 -2.45793e+03 1.21542e+02 -5.97301e+03 |
|
Pressure (bar) |
|
-5.02916e+03 |
|
|
|
Step Time |
|
516 516.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.07738e+01 7.87194e+01 6.49163e+01 4.99517e+01 -6.93991e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66448e+03 -2.35345e+02 -2.45698e+03 1.21601e+02 -5.97778e+03 |
|
Pressure (bar) |
|
-4.84223e+03 |
|
|
|
Step Time |
|
517 517.00000 |
|
|
|
Step Time |
|
518 518.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.22045e+01 7.86203e+01 6.49638e+01 4.99678e+01 -6.93720e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66408e+03 -2.34953e+02 -2.45952e+03 1.21384e+02 -5.97835e+03 |
|
Pressure (bar) |
|
-4.94823e+03 |
|
|
|
Step Time |
|
519 519.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.11139e+01 7.89063e+01 6.48823e+01 4.99076e+01 -6.94032e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66454e+03 -2.34778e+02 -2.45942e+03 1.21389e+02 -5.97948e+03 |
|
Pressure (bar) |
|
-4.82452e+03 |
|
|
|
Step Time |
|
520 520.00000 |
|
|
|
Step Time |
|
521 521.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.10521e+01 7.86104e+01 6.49179e+01 4.99236e+01 -6.93839e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66426e+03 -2.34581e+02 -2.46088e+03 1.21263e+02 -5.98089e+03 |
|
Pressure (bar) |
|
-4.89846e+03 |
|
|
|
Step Time |
|
522 522.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.15402e+01 7.91048e+01 6.48403e+01 4.98488e+01 -6.94050e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66456e+03 -2.33951e+02 -2.46312e+03 1.21076e+02 -5.98216e+03 |
|
Pressure (bar) |
|
-4.81831e+03 |
|
|
|
Step Time |
|
523 523.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.15742e+01 7.86999e+01 6.48939e+01 4.98751e+01 -6.93773e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66415e+03 -2.33710e+02 -2.46501e+03 1.20911e+02 -5.98386e+03 |
|
Pressure (bar) |
|
-4.92434e+03 |
|
|
|
Step Time |
|
524 524.00000 |
|
|
|
Step Time |
|
525 525.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.10126e+01 7.88551e+01 6.48471e+01 4.98373e+01 -6.93932e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66438e+03 -2.33519e+02 -2.46541e+03 1.20878e+02 -5.98482e+03 |
|
Pressure (bar) |
|
-4.86091e+03 |
|
|
|
Step Time |
|
526 526.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.20332e+01 7.87787e+01 6.48783e+01 4.98433e+01 -6.93728e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66408e+03 -2.33131e+02 -2.46775e+03 1.20680e+02 -5.98568e+03 |
|
Pressure (bar) |
|
-4.94236e+03 |
|
|
|
Step Time |
|
527 527.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.12257e+01 7.89960e+01 6.48148e+01 4.97949e+01 -6.93958e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66442e+03 -2.32944e+02 -2.46792e+03 1.20667e+02 -5.98672e+03 |
|
Pressure (bar) |
|
-4.85068e+03 |
|
|
|
Step Time |
|
528 528.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.27799e+01 7.88931e+01 6.48672e+01 4.98149e+01 -6.93668e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66399e+03 -2.32558e+02 -2.47048e+03 1.20451e+02 -5.98716e+03 |
|
Pressure (bar) |
|
-4.96678e+03 |
|
|
|
Step Time |
|
529 529.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.16590e+01 7.92056e+01 6.47799e+01 4.97514e+01 -6.94002e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66447e+03 -2.32382e+02 -2.47030e+03 1.20470e+02 -5.98823e+03 |
|
Pressure (bar) |
|
-4.83419e+03 |
|
|
|
Step Time |
|
530 530.00000 |
|
|
|
Step Time |
|
531 531.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.14694e+01 7.88622e+01 6.48186e+01 4.97697e+01 -6.93796e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66417e+03 -2.32186e+02 -2.47177e+03 1.20340e+02 -5.98981e+03 |
|
Pressure (bar) |
|
-4.91281e+03 |
|
|
|
Step Time |
|
532 532.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.21631e+01 7.94230e+01 6.47345e+01 4.96899e+01 -6.94021e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66449e+03 -2.31500e+02 -2.47416e+03 1.20151e+02 -5.99093e+03 |
|
Pressure (bar) |
|
-4.82738e+03 |
|
|
|
Step Time |
|
533 533.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.20381e+01 7.89559e+01 6.47925e+01 4.97192e+01 -6.93725e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66406e+03 -2.31258e+02 -2.47609e+03 1.19981e+02 -5.99286e+03 |
|
Pressure (bar) |
|
-4.94016e+03 |
|
|
|
Step Time |
|
534 534.00000 |
|
|
|
Step Time |
|
535 535.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.14618e+01 7.91260e+01 6.47423e+01 4.96794e+01 -6.93895e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66430e+03 -2.31061e+02 -2.47646e+03 1.19953e+02 -5.99380e+03 |
|
Pressure (bar) |
|
-4.87215e+03 |
|
|
|
Step Time |
|
536 536.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.25368e+01 7.90376e+01 6.47771e+01 4.96887e+01 -6.93677e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66398e+03 -2.30685e+02 -2.47875e+03 1.19760e+02 -5.99456e+03 |
|
Pressure (bar) |
|
-4.95855e+03 |
|
|
|
Step Time |
|
537 537.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.17147e+01 7.92772e+01 6.47091e+01 4.96378e+01 -6.93924e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66434e+03 -2.30495e+02 -2.47886e+03 1.19757e+02 -5.99554e+03 |
|
Pressure (bar) |
|
-4.86055e+03 |
|
|
|
Step Time |
|
538 538.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.33693e+01 7.91633e+01 6.47666e+01 4.96616e+01 -6.93615e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66389e+03 -2.30114e+02 -2.48144e+03 1.19539e+02 -5.99587e+03 |
|
Pressure (bar) |
|
-4.98416e+03 |
|
|
|
Step Time |
|
539 539.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.22422e+01 7.95101e+01 6.46733e+01 4.95949e+01 -6.93972e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66441e+03 -2.29940e+02 -2.48116e+03 1.19572e+02 -5.99685e+03 |
|
Pressure (bar) |
|
-4.84255e+03 |
|
|
|
Step Time |
|
540 540.00000 |
|
|
|
Step Time |
|
541 541.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.18858e+01 7.91112e+01 6.47151e+01 4.96153e+01 -6.93751e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66408e+03 -2.29743e+02 -2.48267e+03 1.19438e+02 -5.99867e+03 |
|
Pressure (bar) |
|
-4.92599e+03 |
|
|
|
Step Time |
|
542 542.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.28425e+01 7.97533e+01 6.46236e+01 4.95296e+01 -6.93992e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66442e+03 -2.28991e+02 -2.48523e+03 1.19246e+02 -5.99960e+03 |
|
Pressure (bar) |
|
-4.83540e+03 |
|
|
|
Step Time |
|
543 543.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.25071e+01 7.92126e+01 6.46861e+01 4.95620e+01 -6.93675e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66396e+03 -2.28748e+02 -2.48722e+03 1.19067e+02 -6.00183e+03 |
|
Pressure (bar) |
|
-4.95505e+03 |
|
|
|
Step Time |
|
544 544.00000 |
|
|
|
Step Time |
|
545 545.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.19256e+01 7.94007e+01 6.46323e+01 4.95201e+01 -6.93857e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66422e+03 -2.28545e+02 -2.48756e+03 1.19047e+02 -6.00275e+03 |
|
Pressure (bar) |
|
-4.88225e+03 |
|
|
|
Step Time |
|
546 546.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.30522e+01 7.92997e+01 6.46710e+01 4.95327e+01 -6.93625e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66388e+03 -2.28181e+02 -2.48982e+03 1.18856e+02 -6.00340e+03 |
|
Pressure (bar) |
|
-4.97421e+03 |
|
|
|
Step Time |
|
547 547.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.22304e+01 7.95660e+01 6.45984e+01 4.94791e+01 -6.93889e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66426e+03 -2.27989e+02 -2.48987e+03 1.18864e+02 -6.00433e+03 |
|
Pressure (bar) |
|
-4.86955e+03 |
|
|
|
Step Time |
|
548 548.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.39830e+01 7.94399e+01 6.46611e+01 4.95069e+01 -6.93558e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66378e+03 -2.27613e+02 -2.49247e+03 1.18643e+02 -6.00456e+03 |
|
Pressure (bar) |
|
-5.00132e+03 |
|
|
|
Step Time |
|
549 549.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.28732e+01 7.98276e+01 6.45617e+01 4.94367e+01 -6.93940e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66433e+03 -2.27439e+02 -2.49209e+03 1.18693e+02 -6.00541e+03 |
|
Pressure (bar) |
|
-4.85034e+03 |
|
|
|
Step Time |
|
550 550.00000 |
|
|
|
Step Time |
|
551 551.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.23042e+01 7.93630e+01 6.46067e+01 4.94594e+01 -6.93705e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66399e+03 -2.27244e+02 -2.49363e+03 1.18553e+02 -6.00752e+03 |
|
Pressure (bar) |
|
-4.93876e+03 |
|
|
|
Step Time |
|
552 552.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.35881e+01 8.01020e+01 6.45069e+01 4.93669e+01 -6.93961e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66435e+03 -2.26414e+02 -2.49643e+03 1.18354e+02 -6.00822e+03 |
|
Pressure (bar) |
|
-4.84265e+03 |
|
|
|
Step Time |
|
553 553.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.29837e+01 7.94746e+01 6.45739e+01 4.94025e+01 -6.93623e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66386e+03 -2.26170e+02 -2.49846e+03 1.18167e+02 -6.01083e+03 |
|
Pressure (bar) |
|
-4.96932e+03 |
|
|
|
Step Time |
|
554 554.00000 |
|
|
|
Step Time |
|
555 555.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.24088e+01 7.96839e+01 6.45166e+01 4.93585e+01 -6.93817e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66414e+03 -2.25961e+02 -2.49878e+03 1.18154e+02 -6.01170e+03 |
|
Pressure (bar) |
|
-4.89168e+03 |
|
|
|
Step Time |
|
556 556.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.35834e+01 7.95685e+01 6.45592e+01 4.93744e+01 -6.93570e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66377e+03 -2.25607e+02 -2.50102e+03 1.17964e+02 -6.01228e+03 |
|
Pressure (bar) |
|
-4.98939e+03 |
|
|
|
Step Time |
|
557 557.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.27781e+01 7.98659e+01 6.44819e+01 4.93181e+01 -6.93852e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66418e+03 -2.25413e+02 -2.50101e+03 1.17983e+02 -6.01312e+03 |
|
Pressure (bar) |
|
-4.87745e+03 |
|
|
|
Step Time |
|
558 558.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.46282e+01 7.97258e+01 6.45499e+01 4.93500e+01 -6.93500e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66366e+03 -2.25042e+02 -2.50363e+03 1.17758e+02 -6.01326e+03 |
|
Pressure (bar) |
|
-5.01776e+03 |
|
|
|
Step Time |
|
559 559.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.35633e+01 8.01612e+01 6.44443e+01 4.92761e+01 -6.93908e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66426e+03 -2.24870e+02 -2.50315e+03 1.17825e+02 -6.01395e+03 |
|
Pressure (bar) |
|
-4.85632e+03 |
|
|
|
Step Time |
|
560 560.00000 |
|
|
|
Step Time |
|
561 561.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.27266e+01 7.96193e+01 6.44924e+01 4.93011e+01 -6.93657e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66389e+03 -2.24674e+02 -2.50473e+03 1.17677e+02 -6.01641e+03 |
|
Pressure (bar) |
|
-4.94994e+03 |
|
|
|
Step Time |
|
562 562.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.44191e+01 8.04730e+01 6.43837e+01 4.92011e+01 -6.93929e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66428e+03 -2.23755e+02 -2.50780e+03 1.17473e+02 -6.01682e+03 |
|
Pressure (bar) |
|
-4.84875e+03 |
|
|
|
Step Time |
|
563 563.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.34738e+01 7.97435e+01 6.44553e+01 4.92399e+01 -6.93568e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66375e+03 -2.23510e+02 -2.50990e+03 1.17274e+02 -6.01990e+03 |
|
Pressure (bar) |
|
-4.98276e+03 |
|
|
|
Step Time |
|
564 564.00000 |
|
|
|
Step Time |
|
565 565.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.29161e+01 7.99768e+01 6.43943e+01 4.91936e+01 -6.93776e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66405e+03 -2.23296e+02 -2.51018e+03 1.17270e+02 -6.02071e+03 |
|
Pressure (bar) |
|
-4.89977e+03 |
|
|
|
Step Time |
|
566 566.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.41351e+01 7.98457e+01 6.44408e+01 4.92127e+01 -6.93513e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66366e+03 -2.22950e+02 -2.51241e+03 1.17078e+02 -6.02124e+03 |
|
Pressure (bar) |
|
-5.00364e+03 |
|
|
|
Step Time |
|
567 567.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.33669e+01 8.01795e+01 6.43587e+01 4.91535e+01 -6.93814e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66410e+03 -2.22754e+02 -2.51234e+03 1.17110e+02 -6.02196e+03 |
|
Pressure (bar) |
|
-4.88446e+03 |
|
|
|
Step Time |
|
568 568.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.53123e+01 8.00242e+01 6.44323e+01 4.91895e+01 -6.93439e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66355e+03 -2.22387e+02 -2.51499e+03 1.16879e+02 -6.02202e+03 |
|
Pressure (bar) |
|
-5.03408e+03 |
|
|
|
Step Time |
|
569 569.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.43271e+01 8.05161e+01 6.43202e+01 4.91119e+01 -6.93874e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66418e+03 -2.22218e+02 -2.51441e+03 1.16964e+02 -6.02250e+03 |
|
Pressure (bar) |
|
-4.86237e+03 |
|
|
|
Step Time |
|
570 570.00000 |
|
|
|
Step Time |
|
571 571.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.31563e+01 7.98825e+01 6.43715e+01 4.91392e+01 -6.93606e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66379e+03 -2.22022e+02 -2.51603e+03 1.16809e+02 -6.02542e+03 |
|
Pressure (bar) |
|
-4.96108e+03 |
|
|
|
Step Time |
|
572 572.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.53487e+01 8.08703e+01 6.42529e+01 4.90308e+01 -6.93894e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66420e+03 -2.21000e+02 -2.51941e+03 1.16596e+02 -6.02545e+03 |
|
Pressure (bar) |
|
-4.85482e+03 |
|
|
|
Step Time |
|
573 573.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.39797e+01 8.00208e+01 6.43291e+01 4.90729e+01 -6.93510e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66363e+03 -2.20754e+02 -2.52158e+03 1.16385e+02 -6.02912e+03 |
|
Pressure (bar) |
|
-4.99659e+03 |
|
|
|
Step Time |
|
574 574.00000 |
|
|
|
Step Time |
|
575 575.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.34540e+01 8.02819e+01 6.42643e+01 4.90244e+01 -6.93731e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66396e+03 -2.20535e+02 -2.52182e+03 1.16389e+02 -6.02984e+03 |
|
Pressure (bar) |
|
-4.90803e+03 |
|
|
|
Step Time |
|
576 576.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.47140e+01 8.01331e+01 6.43149e+01 4.90467e+01 -6.93451e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66354e+03 -2.20196e+02 -2.52406e+03 1.16195e+02 -6.03033e+03 |
|
Pressure (bar) |
|
-5.01872e+03 |
|
|
|
Step Time |
|
577 577.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.40053e+01 8.05088e+01 6.42280e+01 4.89847e+01 -6.93772e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66401e+03 -2.20001e+02 -2.52392e+03 1.16242e+02 -6.03090e+03 |
|
Pressure (bar) |
|
-4.89169e+03 |
|
|
|
Step Time |
|
578 578.00000 |
|
|
|
Step Time |
|
579 579.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.34523e+01 8.01037e+01 6.42646e+01 4.90030e+01 -6.93573e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66371e+03 -2.19821e+02 -2.52526e+03 1.16116e+02 -6.03279e+03 |
|
Pressure (bar) |
|
-4.96635e+03 |
|
|
|
Step Time |
|
580 580.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.46370e+01 8.07697e+01 6.41576e+01 4.89002e+01 -6.93775e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66400e+03 -2.18697e+02 -2.52929e+03 1.15853e+02 -6.03460e+03 |
|
Pressure (bar) |
|
-4.88866e+03 |
|
|
|
Step Time |
|
581 581.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.40811e+01 8.02326e+01 6.42123e+01 4.89290e+01 -6.93489e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66358e+03 -2.18470e+02 -2.53107e+03 1.15683e+02 -6.03692e+03 |
|
Pressure (bar) |
|
-4.99520e+03 |
|
|
|
Step Time |
|
582 582.00000 |
|
|
|
Step Time |
|
583 583.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.36641e+01 8.04247e+01 6.41609e+01 4.88890e+01 -6.93651e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66381e+03 -2.18244e+02 -2.53151e+03 1.15669e+02 -6.03769e+03 |
|
Pressure (bar) |
|
-4.92919e+03 |
|
|
|
Step Time |
|
584 584.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.45699e+01 8.03134e+01 6.41941e+01 4.89009e+01 -6.93441e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66350e+03 -2.17918e+02 -2.53348e+03 1.15501e+02 -6.03835e+03 |
|
Pressure (bar) |
|
-5.01157e+03 |
|
|
|
Step Time |
|
585 585.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.39777e+01 8.05831e+01 6.41264e+01 4.88510e+01 -6.93677e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66384e+03 -2.17710e+02 -2.53362e+03 1.15521e+02 -6.03905e+03 |
|
Pressure (bar) |
|
-4.91755e+03 |
|
|
|
Step Time |
|
586 586.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.54198e+01 8.04453e+01 6.41807e+01 4.88760e+01 -6.93379e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66340e+03 -2.17365e+02 -2.53593e+03 1.15318e+02 -6.03939e+03 |
|
Pressure (bar) |
|
-5.03580e+03 |
|
|
|
Step Time |
|
587 587.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.46252e+01 8.08333e+01 6.40895e+01 4.88117e+01 -6.93722e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66390e+03 -2.17179e+02 -2.53566e+03 1.15383e+02 -6.03994e+03 |
|
Pressure (bar) |
|
-4.89988e+03 |
|
|
|
Step Time |
|
588 588.00000 |
|
|
|
Step Time |
|
589 589.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.39275e+01 8.03805e+01 6.41284e+01 4.88317e+01 -6.93509e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66359e+03 -2.16996e+02 -2.53706e+03 1.15249e+02 -6.04206e+03 |
|
Pressure (bar) |
|
-4.97894e+03 |
|
|
|
Step Time |
|
590 590.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.53376e+01 8.11081e+01 6.40219e+01 4.87329e+01 -6.93728e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66390e+03 -2.15964e+02 -2.54061e+03 1.15036e+02 -6.04317e+03 |
|
Pressure (bar) |
|
-4.89523e+03 |
|
|
|
Step Time |
|
591 591.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.45938e+01 8.05076e+01 6.40798e+01 4.87641e+01 -6.93424e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66345e+03 -2.15734e+02 -2.54246e+03 1.14855e+02 -6.04577e+03 |
|
Pressure (bar) |
|
-5.00824e+03 |
|
|
|
Step Time |
|
592 592.00000 |
|
|
|
Step Time |
|
593 593.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.41390e+01 8.07069e+01 6.40262e+01 4.87231e+01 -6.93597e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66370e+03 -2.15514e+02 -2.54282e+03 1.14853e+02 -6.04652e+03 |
|
Pressure (bar) |
|
-4.93807e+03 |
|
|
|
Step Time |
|
594 594.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.51453e+01 8.05972e+01 6.40620e+01 4.87370e+01 -6.93374e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66337e+03 -2.15186e+02 -2.54483e+03 1.14681e+02 -6.04710e+03 |
|
Pressure (bar) |
|
-5.02571e+03 |
|
|
|
Step Time |
|
595 595.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.45060e+01 8.08784e+01 6.39911e+01 4.86854e+01 -6.93626e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66374e+03 -2.14985e+02 -2.54489e+03 1.14713e+02 -6.04777e+03 |
|
Pressure (bar) |
|
-4.92539e+03 |
|
|
|
Step Time |
|
596 596.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.61204e+01 8.07492e+01 6.40491e+01 4.87132e+01 -6.93309e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66327e+03 -2.14636e+02 -2.54726e+03 1.14503e+02 -6.04796e+03 |
|
Pressure (bar) |
|
-5.05133e+03 |
|
|
|
Step Time |
|
597 597.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.52747e+01 8.11570e+01 6.39536e+01 4.86463e+01 -6.93674e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66380e+03 -2.14458e+02 -2.54688e+03 1.14585e+02 -6.04846e+03 |
|
Pressure (bar) |
|
-4.90653e+03 |
|
|
|
Step Time |
|
598 598.00000 |
|
|
|
Step Time |
|
599 599.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.43784e+01 8.06454e+01 6.39946e+01 4.86680e+01 -6.93448e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66347e+03 -2.14274e+02 -2.54832e+03 1.14444e+02 -6.05087e+03 |
|
Pressure (bar) |
|
-4.98999e+03 |
|
|
|
Step Time |
|
600 600.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.60915e+01 8.14540e+01 6.38857e+01 4.85694e+01 -6.93684e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66380e+03 -2.13272e+02 -2.55165e+03 1.14260e+02 -6.05139e+03 |
|
Pressure (bar) |
|
-4.90037e+03 |
|
|
|
Step Time |
|
601 601.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.50972e+01 8.07765e+01 6.39470e+01 4.86032e+01 -6.93360e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66332e+03 -2.13041e+02 -2.55356e+03 1.14069e+02 -6.05437e+03 |
|
Pressure (bar) |
|
-5.01973e+03 |
|
|
|
Step Time |
|
602 602.00000 |
|
|
|
Step Time |
|
603 603.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.46181e+01 8.09866e+01 6.38911e+01 4.85610e+01 -6.93545e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66359e+03 -2.12826e+02 -2.55387e+03 1.14077e+02 -6.05509e+03 |
|
Pressure (bar) |
|
-4.94499e+03 |
|
|
|
Step Time |
|
604 604.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.57213e+01 8.08774e+01 6.39295e+01 4.85770e+01 -6.93308e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66324e+03 -2.12498e+02 -2.55591e+03 1.13900e+02 -6.05558e+03 |
|
Pressure (bar) |
|
-5.03797e+03 |
|
|
|
Step Time |
|
605 605.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.50517e+01 8.11747e+01 6.38555e+01 4.85236e+01 -6.93576e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66363e+03 -2.12302e+02 -2.55589e+03 1.13946e+02 -6.05621e+03 |
|
Pressure (bar) |
|
-4.93118e+03 |
|
|
|
Step Time |
|
606 606.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.68383e+01 8.10534e+01 6.39175e+01 4.85544e+01 -6.93240e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66313e+03 -2.11952e+02 -2.55832e+03 1.13726e+02 -6.05625e+03 |
|
Pressure (bar) |
|
-5.06493e+03 |
|
|
|
Step Time |
|
607 607.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.59697e+01 8.14878e+01 6.38175e+01 4.84848e+01 -6.93628e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66370e+03 -2.11781e+02 -2.55783e+03 1.13827e+02 -6.05666e+03 |
|
Pressure (bar) |
|
-4.91127e+03 |
|
|
|
Step Time |
|
608 608.00000 |
|
|
|
Step Time |
|
609 609.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.48155e+01 8.09049e+01 6.38607e+01 4.85083e+01 -6.93388e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66335e+03 -2.11596e+02 -2.55931e+03 1.13677e+02 -6.05942e+03 |
|
Pressure (bar) |
|
-4.99937e+03 |
|
|
|
Step Time |
|
610 610.00000 |
|
|
|
Step Time |
|
611 611.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.49529e+01 8.11782e+01 6.38026e+01 4.84571e+01 -6.93514e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66352e+03 -2.11100e+02 -2.56092e+03 1.13594e+02 -6.06049e+03 |
|
Pressure (bar) |
|
-4.94817e+03 |
|
|
|
Step Time |
|
612 612.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.51806e+01 8.09770e+01 6.38304e+01 4.84692e+01 -6.93339e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66327e+03 -2.10873e+02 -2.56237e+03 1.13464e+02 -6.06152e+03 |
|
Pressure (bar) |
|
-5.01511e+03 |
|
|
|
Step Time |
|
613 613.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.53066e+01 8.13329e+01 6.37667e+01 4.84187e+01 -6.93531e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66354e+03 -2.10537e+02 -2.56312e+03 1.13450e+02 -6.06187e+03 |
|
Pressure (bar) |
|
-4.93912e+03 |
|
|
|
Step Time |
|
614 614.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.57741e+01 8.10699e+01 6.38101e+01 4.84400e+01 -6.93282e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66317e+03 -2.10273e+02 -2.56495e+03 1.13281e+02 -6.06295e+03 |
|
Pressure (bar) |
|
-5.03538e+03 |
|
|
|
Step Time |
|
615 615.00000 |
|
|
|
Step Time |
|
616 616.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.48470e+01 8.11135e+01 6.37683e+01 4.84094e+01 -6.93423e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66338e+03 -2.10142e+02 -2.56504e+03 1.13299e+02 -6.06406e+03 |
|
Pressure (bar) |
|
-4.97706e+03 |
|
|
|
Step Time |
|
617 617.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.63907e+01 8.11952e+01 6.37791e+01 4.84003e+01 -6.93233e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66309e+03 -2.09535e+02 -2.56806e+03 1.13066e+02 -6.06479e+03 |
|
Pressure (bar) |
|
-5.05218e+03 |
|
|
|
Step Time |
|
618 618.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.50324e+01 8.12472e+01 6.37223e+01 4.83598e+01 -6.93437e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66339e+03 -2.09400e+02 -2.56797e+03 1.13108e+02 -6.06623e+03 |
|
Pressure (bar) |
|
-4.96784e+03 |
|
|
|
Step Time |
|
619 619.00000 |
|
|
|
Step Time |
|
620 620.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.53997e+01 8.11444e+01 6.37385e+01 4.83641e+01 -6.93306e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66320e+03 -2.09155e+02 -2.56936e+03 1.12990e+02 -6.06701e+03 |
|
Pressure (bar) |
|
-5.01806e+03 |
|
|
|
Step Time |
|
621 621.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.52225e+01 8.13536e+01 6.36898e+01 4.83250e+01 -6.93447e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66340e+03 -2.08878e+02 -2.57003e+03 1.12974e+02 -6.06768e+03 |
|
Pressure (bar) |
|
-4.96149e+03 |
|
|
|
Step Time |
|
622 622.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.58341e+01 8.12190e+01 6.37174e+01 4.83359e+01 -6.93261e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66312e+03 -2.08602e+02 -2.57170e+03 1.12827e+02 -6.06843e+03 |
|
Pressure (bar) |
|
-5.03365e+03 |
|
|
|
Step Time |
|
623 623.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.55597e+01 8.15049e+01 6.36559e+01 4.82895e+01 -6.93468e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66343e+03 -2.08364e+02 -2.57202e+03 1.12850e+02 -6.06888e+03 |
|
Pressure (bar) |
|
-4.95125e+03 |
|
|
|
Step Time |
|
624 624.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.65894e+01 8.13384e+01 6.37006e+01 4.83111e+01 -6.93203e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66303e+03 -2.08060e+02 -2.57404e+03 1.12664e+02 -6.06946e+03 |
|
Pressure (bar) |
|
-5.05470e+03 |
|
|
|
Step Time |
|
625 625.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.62284e+01 8.17449e+01 6.36202e+01 4.82531e+01 -6.93505e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66347e+03 -2.07853e+02 -2.57394e+03 1.12735e+02 -6.06962e+03 |
|
Pressure (bar) |
|
-4.93586e+03 |
|
|
|
Step Time |
|
626 626.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.79865e+01 8.15604e+01 6.36906e+01 4.82909e+01 -6.93128e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66292e+03 -2.07519e+02 -2.57644e+03 1.12496e+02 -6.06978e+03 |
|
Pressure (bar) |
|
-5.08523e+03 |
|
|
|
Step Time |
|
627 627.00000 |
|
|
|
Step Time |
|
628 628.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.52778e+01 8.13510e+01 6.36317e+01 4.82504e+01 -6.93346e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66324e+03 -2.07437e+02 -2.57610e+03 1.12556e+02 -6.07264e+03 |
|
Pressure (bar) |
|
-4.99170e+03 |
|
|
|
Step Time |
|
629 629.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.96649e+01 8.19336e+01 6.36148e+01 4.81999e+01 -6.93042e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66277e+03 -2.05875e+02 -2.58324e+03 1.12044e+02 -6.07336e+03 |
|
Pressure (bar) |
|
-5.11750e+03 |
|
|
|
Step Time |
|
630 630.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.56257e+01 8.15896e+01 6.35344e+01 4.81454e+01 -6.93352e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66323e+03 -2.05795e+02 -2.58259e+03 1.12143e+02 -6.07751e+03 |
|
Pressure (bar) |
|
-4.98166e+03 |
|
|
|
Step Time |
|
631 631.00000 |
|
|
|
Step Time |
|
632 632.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.68515e+01 8.15748e+01 6.35583e+01 4.81520e+01 -6.93156e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66293e+03 -2.05421e+02 -2.58466e+03 1.11966e+02 -6.07784e+03 |
|
Pressure (bar) |
|
-5.05719e+03 |
|
|
|
Step Time |
|
633 633.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.59117e+01 8.17351e+01 6.34983e+01 4.81082e+01 -6.93374e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66325e+03 -2.05253e+02 -2.58466e+03 1.12017e+02 -6.07882e+03 |
|
Pressure (bar) |
|
-4.96865e+03 |
|
|
|
Step Time |
|
634 634.00000 |
|
|
|
Step Time |
|
635 635.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.58651e+01 8.15332e+01 6.35181e+01 4.81170e+01 -6.93236e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66304e+03 -2.05068e+02 -2.58582e+03 1.11908e+02 -6.07992e+03 |
|
Pressure (bar) |
|
-5.02091e+03 |
|
|
|
Step Time |
|
636 636.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.62434e+01 8.18831e+01 6.34558e+01 4.80631e+01 -6.93380e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66325e+03 -2.04555e+02 -2.58741e+03 1.11847e+02 -6.08066e+03 |
|
Pressure (bar) |
|
-4.96330e+03 |
|
|
|
Step Time |
|
637 637.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.63146e+01 8.16188e+01 6.34867e+01 4.80785e+01 -6.93182e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66296e+03 -2.04332e+02 -2.58891e+03 1.11702e+02 -6.08193e+03 |
|
Pressure (bar) |
|
-5.03833e+03 |
|
|
|
Step Time |
|
638 638.00000 |
|
|
|
Step Time |
|
639 639.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.58017e+01 8.16994e+01 6.34515e+01 4.80511e+01 -6.93292e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66312e+03 -2.04165e+02 -2.58923e+03 1.11708e+02 -6.08273e+03 |
|
Pressure (bar) |
|
-4.99294e+03 |
|
|
|
Step Time |
|
640 640.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.67353e+01 8.17034e+01 6.34617e+01 4.80483e+01 -6.93144e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66289e+03 -2.03763e+02 -2.59129e+03 1.11544e+02 -6.08338e+03 |
|
Pressure (bar) |
|
-5.05066e+03 |
|
|
|
Step Time |
|
641 641.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.59724e+01 8.18081e+01 6.34154e+01 4.80135e+01 -6.93303e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66312e+03 -2.03597e+02 -2.59144e+03 1.11574e+02 -6.08432e+03 |
|
Pressure (bar) |
|
-4.98536e+03 |
|
|
|
Step Time |
|
642 642.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.74138e+01 8.18237e+01 6.34407e+01 4.80215e+01 -6.93095e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66281e+03 -2.03213e+02 -2.59361e+03 1.11389e+02 -6.08448e+03 |
|
Pressure (bar) |
|
-5.06784e+03 |
|
|
|
Step Time |
|
643 643.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.63150e+01 8.19667e+01 6.33790e+01 4.79765e+01 -6.93327e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66315e+03 -2.03052e+02 -2.59352e+03 1.11453e+02 -6.08557e+03 |
|
Pressure (bar) |
|
-4.97392e+03 |
|
|
|
Step Time |
|
644 644.00000 |
|
|
|
Step Time |
|
645 645.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.62418e+01 8.17487e+01 6.33997e+01 4.79861e+01 -6.93180e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66294e+03 -2.02865e+02 -2.59472e+03 1.11338e+02 -6.08674e+03 |
|
Pressure (bar) |
|
-5.02896e+03 |
|
|
|
Step Time |
|
646 646.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.66863e+01 8.21198e+01 6.33380e+01 4.79335e+01 -6.93334e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66316e+03 -2.02387e+02 -2.59612e+03 1.11297e+02 -6.08722e+03 |
|
Pressure (bar) |
|
-4.96779e+03 |
|
|
|
Step Time |
|
647 647.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.67369e+01 8.18368e+01 6.33702e+01 4.79503e+01 -6.93125e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66285e+03 -2.02161e+02 -2.59767e+03 1.11143e+02 -6.08857e+03 |
|
Pressure (bar) |
|
-5.04696e+03 |
|
|
|
Step Time |
|
648 648.00000 |
|
|
|
Step Time |
|
649 649.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.61431e+01 8.19088e+01 6.33343e+01 4.79224e+01 -6.93242e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66302e+03 -2.02001e+02 -2.59793e+03 1.11158e+02 -6.08942e+03 |
|
Pressure (bar) |
|
-4.99886e+03 |
|
|
|
Step Time |
|
650 650.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.72132e+01 8.19302e+01 6.33450e+01 4.79202e+01 -6.93085e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66278e+03 -2.01587e+02 -2.60007e+03 1.10987e+02 -6.08997e+03 |
|
Pressure (bar) |
|
-5.06059e+03 |
|
|
|
Step Time |
|
651 651.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.63337e+01 8.20226e+01 6.32975e+01 4.78846e+01 -6.93254e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66303e+03 -2.01427e+02 -2.60016e+03 1.11027e+02 -6.09098e+03 |
|
Pressure (bar) |
|
-4.99090e+03 |
|
|
|
Step Time |
|
652 652.00000 |
|
|
|
Step Time |
|
653 653.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.64733e+01 8.19048e+01 6.33095e+01 4.78885e+01 -6.93144e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66286e+03 -2.01233e+02 -2.60127e+03 1.10928e+02 -6.09179e+03 |
|
Pressure (bar) |
|
-5.03258e+03 |
|
|
|
Step Time |
|
654 654.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.65407e+01 8.21267e+01 6.32621e+01 4.78477e+01 -6.93257e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66302e+03 -2.00849e+02 -2.60242e+03 1.10892e+02 -6.09256e+03 |
|
Pressure (bar) |
|
-4.98681e+03 |
|
|
|
Step Time |
|
655 655.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.68379e+01 8.19750e+01 6.32822e+01 4.78564e+01 -6.93101e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66279e+03 -2.00620e+02 -2.60382e+03 1.10762e+02 -6.09345e+03 |
|
Pressure (bar) |
|
-5.04621e+03 |
|
|
|
Step Time |
|
656 656.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.68793e+01 8.22670e+01 6.32287e+01 4.78135e+01 -6.93272e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66304e+03 -2.00331e+02 -2.60442e+03 1.10778e+02 -6.09375e+03 |
|
Pressure (bar) |
|
-4.97852e+03 |
|
|
|
Step Time |
|
657 657.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.74587e+01 8.20778e+01 6.32615e+01 4.78303e+01 -6.93049e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66271e+03 -2.00069e+02 -2.60616e+03 1.10609e+02 -6.09463e+03 |
|
Pressure (bar) |
|
-5.06450e+03 |
|
|
|
Step Time |
|
658 658.00000 |
|
|
|
Step Time |
|
659 659.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.64410e+01 8.20701e+01 6.32261e+01 4.78036e+01 -6.93174e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66289e+03 -1.99951e+02 -2.60622e+03 1.10639e+02 -6.09582e+03 |
|
Pressure (bar) |
|
-5.01202e+03 |
|
|
|
Step Time |
|
660 660.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.81471e+01 8.22282e+01 6.32209e+01 4.77842e+01 -6.93000e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66263e+03 -1.99218e+02 -2.60966e+03 1.10388e+02 -6.09667e+03 |
|
Pressure (bar) |
|
-5.08047e+03 |
|
|
|
Step Time |
|
661 661.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.66256e+01 8.21994e+01 6.31735e+01 4.77492e+01 -6.93180e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66289e+03 -1.99096e+02 -2.60957e+03 1.10443e+02 -6.09829e+03 |
|
Pressure (bar) |
|
-5.00470e+03 |
|
|
|
Step Time |
|
662 662.00000 |
|
|
|
Step Time |
|
663 663.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.70826e+01 8.21433e+01 6.31825e+01 4.77498e+01 -6.93063e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66271e+03 -1.98828e+02 -2.61099e+03 1.10324e+02 -6.09898e+03 |
|
Pressure (bar) |
|
-5.04952e+03 |
|
|
|
Step Time |
|
664 664.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.67951e+01 8.22930e+01 6.31423e+01 4.77173e+01 -6.93187e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66289e+03 -1.98602e+02 -2.61148e+03 1.10334e+02 -6.09963e+03 |
|
Pressure (bar) |
|
-4.99877e+03 |
|
|
|
Step Time |
|
665 665.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.75461e+01 8.22273e+01 6.31606e+01 4.77239e+01 -6.93021e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66265e+03 -1.98313e+02 -2.61314e+03 1.10186e+02 -6.10019e+03 |
|
Pressure (bar) |
|
-5.06329e+03 |
|
|
|
Step Time |
|
666 666.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.71083e+01 8.24293e+01 6.31099e+01 4.76845e+01 -6.93203e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66291e+03 -1.98106e+02 -2.61337e+03 1.10230e+02 -6.10076e+03 |
|
Pressure (bar) |
|
-4.98996e+03 |
|
|
|
Step Time |
|
667 667.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.83556e+01 8.23650e+01 6.31422e+01 4.77006e+01 -6.92969e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66256e+03 -1.97798e+02 -2.61533e+03 1.10044e+02 -6.10101e+03 |
|
Pressure (bar) |
|
-5.08307e+03 |
|
|
|
Step Time |
|
668 668.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.77441e+01 8.26487e+01 6.30764e+01 4.76510e+01 -6.93234e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66295e+03 -1.97611e+02 -2.61521e+03 1.10135e+02 -6.10145e+03 |
|
Pressure (bar) |
|
-4.97702e+03 |
|
|
|
Step Time |
|
669 669.00000 |
|
|
|
Step Time |
|
670 670.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.69730e+01 8.22628e+01 6.30994e+01 4.76641e+01 -6.93068e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66270e+03 -1.97449e+02 -2.61639e+03 1.10009e+02 -6.10347e+03 |
|
Pressure (bar) |
|
-5.03783e+03 |
|
|
|
Step Time |
|
671 671.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.83829e+01 8.28794e+01 6.30105e+01 4.75825e+01 -6.93231e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66293e+03 -1.96499e+02 -2.61957e+03 1.09887e+02 -6.10419e+03 |
|
Pressure (bar) |
|
-4.97303e+03 |
|
|
|
Step Time |
|
672 672.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.75982e+01 8.23907e+01 6.30454e+01 4.76035e+01 -6.92994e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66258e+03 -1.96296e+02 -2.62113e+03 1.09714e+02 -6.10659e+03 |
|
Pressure (bar) |
|
-5.06028e+03 |
|
|
|
Step Time |
|
673 673.00000 |
|
|
|
Step Time |
|
674 674.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.71884e+01 8.25229e+01 6.30054e+01 4.75714e+01 -6.93127e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66277e+03 -1.96093e+02 -2.62149e+03 1.09736e+02 -6.10727e+03 |
|
Pressure (bar) |
|
-5.00548e+03 |
|
|
|
Step Time |
|
675 675.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.81364e+01 8.24880e+01 6.30235e+01 4.75781e+01 -6.92951e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66251e+03 -1.95785e+02 -2.62326e+03 1.09579e+02 -6.10768e+03 |
|
Pressure (bar) |
|
-5.07443e+03 |
|
|
|
Step Time |
|
676 676.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.75311e+01 8.26675e+01 6.29725e+01 4.75385e+01 -6.93145e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66280e+03 -1.95595e+02 -2.62338e+03 1.09637e+02 -6.10835e+03 |
|
Pressure (bar) |
|
-4.99573e+03 |
|
|
|
Step Time |
|
677 677.00000 |
|
|
|
Step Time |
|
678 678.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.72759e+01 8.24498e+01 6.29870e+01 4.75459e+01 -6.93021e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66261e+03 -1.95436e+02 -2.62440e+03 1.09535e+02 -6.10959e+03 |
|
Pressure (bar) |
|
-5.04187e+03 |
|
|
|
Step Time |
|
679 679.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.78987e+01 8.28221e+01 6.29192e+01 4.74836e+01 -6.93140e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66278e+03 -1.94703e+02 -2.62687e+03 1.09440e+02 -6.11072e+03 |
|
Pressure (bar) |
|
-4.99302e+03 |
|
|
|
Step Time |
|
680 680.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.77289e+01 8.25486e+01 6.29419e+01 4.74963e+01 -6.92964e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66251e+03 -1.94505e+02 -2.62822e+03 1.09302e+02 -6.11215e+03 |
|
Pressure (bar) |
|
-5.05918e+03 |
|
|
|
Step Time |
|
681 681.00000 |
|
|
|
Step Time |
|
682 682.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.73510e+01 8.26311e+01 6.29107e+01 4.74706e+01 -6.93060e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66265e+03 -1.94318e+02 -2.62863e+03 1.09311e+02 -6.11286e+03 |
|
Pressure (bar) |
|
-5.01875e+03 |
|
|
|
Step Time |
|
683 683.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.81147e+01 8.26259e+01 6.29175e+01 4.74694e+01 -6.92928e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66245e+03 -1.93987e+02 -2.63036e+03 1.09171e+02 -6.11343e+03 |
|
Pressure (bar) |
|
-5.06996e+03 |
|
|
|
Step Time |
|
684 684.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.75375e+01 8.27318e+01 6.28781e+01 4.74379e+01 -6.93069e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66266e+03 -1.93806e+02 -2.63060e+03 1.09206e+02 -6.11421e+03 |
|
Pressure (bar) |
|
-5.01207e+03 |
|
|
|
Step Time |
|
685 685.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.87555e+01 8.27422e+01 6.28959e+01 4.74446e+01 -6.92884e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66238e+03 -1.93473e+02 -2.63250e+03 1.09039e+02 -6.11441e+03 |
|
Pressure (bar) |
|
-5.08525e+03 |
|
|
|
Step Time |
|
686 686.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.79087e+01 8.28833e+01 6.28449e+01 4.74047e+01 -6.93089e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66269e+03 -1.93299e+02 -2.63251e+03 1.09109e+02 -6.11527e+03 |
|
Pressure (bar) |
|
-5.00182e+03 |
|
|
|
Step Time |
|
687 687.00000 |
|
|
|
Step Time |
|
688 688.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.76840e+01 8.26647e+01 6.28594e+01 4.74125e+01 -6.92958e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66249e+03 -1.93133e+02 -2.63359e+03 1.09001e+02 -6.11652e+03 |
|
Pressure (bar) |
|
-5.05056e+03 |
|
|
|
Step Time |
|
689 689.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.82940e+01 8.30339e+01 6.28005e+01 4.73596e+01 -6.93091e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66268e+03 -1.92569e+02 -2.63534e+03 1.08956e+02 -6.11707e+03 |
|
Pressure (bar) |
|
-4.99745e+03 |
|
|
|
Step Time |
|
690 690.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.81632e+01 8.27585e+01 6.28234e+01 4.73731e+01 -6.92905e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66240e+03 -1.92366e+02 -2.63675e+03 1.08810e+02 -6.11852e+03 |
|
Pressure (bar) |
|
-5.06733e+03 |
|
|
|
Step Time |
|
691 691.00000 |
|
|
|
Step Time |
|
692 692.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.76747e+01 8.28238e+01 6.27927e+01 4.73478e+01 -6.93008e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66255e+03 -1.92196e+02 -2.63707e+03 1.08829e+02 -6.11928e+03 |
|
Pressure (bar) |
|
-5.02454e+03 |
|
|
|
Step Time |
|
693 693.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.86147e+01 8.28480e+01 6.27982e+01 4.73457e+01 -6.92867e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66234e+03 -1.91835e+02 -2.63893e+03 1.08679e+02 -6.11975e+03 |
|
Pressure (bar) |
|
-5.07916e+03 |
|
|
|
Step Time |
|
694 694.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.78747e+01 8.29286e+01 6.27590e+01 4.73141e+01 -6.93017e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66256e+03 -1.91666e+02 -2.63909e+03 1.08723e+02 -6.12065e+03 |
|
Pressure (bar) |
|
-5.01752e+03 |
|
|
|
Step Time |
|
695 695.00000 |
|
|
|
Step Time |
|
696 696.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.79311e+01 8.28166e+01 6.27664e+01 4.73168e+01 -6.92920e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66241e+03 -1.91492e+02 -2.64010e+03 1.08632e+02 -6.12147e+03 |
|
Pressure (bar) |
|
-5.05423e+03 |
|
|
|
Step Time |
|
697 697.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.80894e+01 8.30286e+01 6.27226e+01 4.72773e+01 -6.93017e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66255e+03 -1.91069e+02 -2.64141e+03 1.08600e+02 -6.12224e+03 |
|
Pressure (bar) |
|
-5.01381e+03 |
|
|
|
Step Time |
|
698 698.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.82857e+01 8.28898e+01 6.27357e+01 4.72838e+01 -6.92878e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66234e+03 -1.90860e+02 -2.64269e+03 1.08478e+02 -6.12315e+03 |
|
Pressure (bar) |
|
-5.06660e+03 |
|
|
|
Step Time |
|
699 699.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.84325e+01 8.31609e+01 6.26905e+01 4.72450e+01 -6.93028e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66256e+03 -1.90559e+02 -2.64335e+03 1.08502e+02 -6.12337e+03 |
|
Pressure (bar) |
|
-5.00689e+03 |
|
|
|
Step Time |
|
700 700.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.88869e+01 8.29948e+01 6.27127e+01 4.72580e+01 -6.92830e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66227e+03 -1.90319e+02 -2.64495e+03 1.08342e+02 -6.12427e+03 |
|
Pressure (bar) |
|
-5.08306e+03 |
|
|
|
Step Time |
|
701 701.00000 |
|
|
|
Step Time |
|
702 702.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.79443e+01 8.29720e+01 6.26837e+01 4.72346e+01 -6.92941e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66243e+03 -1.90197e+02 -2.64505e+03 1.08375e+02 -6.12539e+03 |
|
Pressure (bar) |
|
-5.03636e+03 |
|
|
|
Step Time |
|
703 703.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.95535e+01 8.31407e+01 6.26737e+01 4.72168e+01 -6.92786e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66219e+03 -1.89542e+02 -2.64811e+03 1.08159e+02 -6.12603e+03 |
|
Pressure (bar) |
|
-5.09743e+03 |
|
|
|
Step Time |
|
704 704.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.81251e+01 8.30869e+01 6.26355e+01 4.71863e+01 -6.92945e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66242e+03 -1.89414e+02 -2.64807e+03 1.08219e+02 -6.12758e+03 |
|
Pressure (bar) |
|
-5.02993e+03 |
|
|
|
Step Time |
|
705 705.00000 |
|
|
|
Step Time |
|
706 706.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.85328e+01 8.30451e+01 6.26393e+01 4.71855e+01 -6.92840e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66227e+03 -1.89165e+02 -2.64938e+03 1.08109e+02 -6.12823e+03 |
|
Pressure (bar) |
|
-5.06972e+03 |
|
|
|
Step Time |
|
707 707.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.82946e+01 8.31730e+01 6.26057e+01 4.71565e+01 -6.92949e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66243e+03 -1.88937e+02 -2.64990e+03 1.08126e+02 -6.12883e+03 |
|
Pressure (bar) |
|
-5.02491e+03 |
|
|
|
Step Time |
|
708 708.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.89859e+01 8.31313e+01 6.26161e+01 4.71605e+01 -6.92802e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66220e+03 -1.88665e+02 -2.65145e+03 1.07988e+02 -6.12936e+03 |
|
Pressure (bar) |
|
-5.08238e+03 |
|
|
|
Step Time |
|
709 709.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.86048e+01 8.32990e+01 6.25751e+01 4.71260e+01 -6.92963e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66244e+03 -1.88457e+02 -2.65170e+03 1.08039e+02 -6.12989e+03 |
|
Pressure (bar) |
|
-5.01738e+03 |
|
|
|
Step Time |
|
710 710.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.97808e+01 8.32726e+01 6.25958e+01 4.71379e+01 -6.92754e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66213e+03 -1.88167e+02 -2.65353e+03 1.07863e+02 -6.13010e+03 |
|
Pressure (bar) |
|
-5.09982e+03 |
|
|
|
Step Time |
|
711 711.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.92304e+01 8.35037e+01 6.25440e+01 4.70950e+01 -6.92988e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66247e+03 -1.87975e+02 -2.65347e+03 1.07960e+02 -6.13052e+03 |
|
Pressure (bar) |
|
-5.00606e+03 |
|
|
|
Step Time |
|
712 712.00000 |
|
|
|
Step Time |
|
713 713.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.84417e+01 8.31520e+01 6.25587e+01 4.71049e+01 -6.92841e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66225e+03 -1.87825e+02 -2.65457e+03 1.07839e+02 -6.13248e+03 |
|
Pressure (bar) |
|
-5.05970e+03 |
|
|
|
Step Time |
|
714 714.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.98316e+01 8.37143e+01 6.24819e+01 4.70323e+01 -6.92984e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66245e+03 -1.86925e+02 -2.65753e+03 1.07754e+02 -6.13303e+03 |
|
Pressure (bar) |
|
-5.00308e+03 |
|
|
|
Step Time |
|
715 715.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.90496e+01 8.32800e+01 6.25048e+01 4.70488e+01 -6.92773e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66214e+03 -1.86737e+02 -2.65899e+03 1.07588e+02 -6.13532e+03 |
|
Pressure (bar) |
|
-5.08014e+03 |
|
|
|
Step Time |
|
716 716.00000 |
|
|
|
Step Time |
|
717 717.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.86493e+01 8.33800e+01 6.24725e+01 4.70207e+01 -6.92890e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66231e+03 -1.86539e+02 -2.65934e+03 1.07618e+02 -6.13598e+03 |
|
Pressure (bar) |
|
-5.03171e+03 |
|
|
|
Step Time |
|
718 718.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.95847e+01 8.33812e+01 6.24817e+01 4.70242e+01 -6.92734e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66207e+03 -1.86240e+02 -2.66103e+03 1.07470e+02 -6.13633e+03 |
|
Pressure (bar) |
|
-5.09301e+03 |
|
|
|
Step Time |
|
719 719.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.89768e+01 8.35111e+01 6.24415e+01 4.69899e+01 -6.92905e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66233e+03 -1.86052e+02 -2.66116e+03 1.07533e+02 -6.13702e+03 |
|
Pressure (bar) |
|
-5.02331e+03 |
|
|
|
Step Time |
|
720 720.00000 |
|
|
|
Step Time |
|
721 721.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.87387e+01 8.33250e+01 6.24497e+01 4.69950e+01 -6.92795e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66216e+03 -1.85900e+02 -2.66213e+03 1.07436e+02 -6.13818e+03 |
|
Pressure (bar) |
|
-5.06413e+03 |
|
|
|
Step Time |
|
722 722.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.93140e+01 8.36471e+01 6.23942e+01 4.69426e+01 -6.92902e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66231e+03 -1.85258e+02 -2.66423e+03 1.07380e+02 -6.13905e+03 |
|
Pressure (bar) |
|
-5.02046e+03 |
|
|
|
Step Time |
|
723 723.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.91727e+01 8.34199e+01 6.24077e+01 4.69518e+01 -6.92744e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66208e+03 -1.85069e+02 -2.66550e+03 1.07249e+02 -6.14037e+03 |
|
Pressure (bar) |
|
-5.07925e+03 |
|
|
|
Step Time |
|
724 724.00000 |
|
|
|
Step Time |
|
725 725.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.87869e+01 8.34752e+01 6.23826e+01 4.69296e+01 -6.92830e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66220e+03 -1.84892e+02 -2.66589e+03 1.07265e+02 -6.14107e+03 |
|
Pressure (bar) |
|
-5.04344e+03 |
|
|
|
Step Time |
|
726 726.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.95635e+01 8.35022e+01 6.23820e+01 4.69254e+01 -6.92711e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66202e+03 -1.84556e+02 -2.66758e+03 1.07132e+02 -6.14158e+03 |
|
Pressure (bar) |
|
-5.08951e+03 |
|
|
|
Step Time |
|
727 727.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.89626e+01 8.35663e+01 6.23509e+01 4.68981e+01 -6.92836e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66221e+03 -1.84381e+02 -2.66782e+03 1.07173e+02 -6.14238e+03 |
|
Pressure (bar) |
|
-5.03756e+03 |
|
|
|
Step Time |
|
728 728.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.02073e+01 8.36247e+01 6.23585e+01 4.69010e+01 -6.92670e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66196e+03 -1.84049e+02 -2.66967e+03 1.07014e+02 -6.14250e+03 |
|
Pressure (bar) |
|
-5.10370e+03 |
|
|
|
Step Time |
|
729 729.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.93079e+01 8.37025e+01 6.23192e+01 4.68667e+01 -6.92852e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66222e+03 -1.83877e+02 -2.66969e+03 1.07090e+02 -6.14344e+03 |
|
Pressure (bar) |
|
-5.02892e+03 |
|
|
|
Step Time |
|
730 730.00000 |
|
|
|
Step Time |
|
731 731.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.91376e+01 8.35254e+01 6.23267e+01 4.68717e+01 -6.92736e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66205e+03 -1.83714e+02 -2.67073e+03 1.06987e+02 -6.14457e+03 |
|
Pressure (bar) |
|
-5.07224e+03 |
|
|
|
Step Time |
|
732 732.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.96595e+01 8.38353e+01 6.22803e+01 4.68279e+01 -6.92854e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66222e+03 -1.83232e+02 -2.67215e+03 1.06973e+02 -6.14496e+03 |
|
Pressure (bar) |
|
-5.02438e+03 |
|
|
|
Step Time |
|
733 733.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.96087e+01 8.36191e+01 6.22932e+01 4.68376e+01 -6.92688e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66197e+03 -1.83036e+02 -2.67349e+03 1.06834e+02 -6.14623e+03 |
|
Pressure (bar) |
|
-5.08710e+03 |
|
|
|
Step Time |
|
734 734.00000 |
|
|
|
Step Time |
|
735 735.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.90857e+01 8.36501e+01 6.22691e+01 4.68159e+01 -6.92780e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66210e+03 -1.82876e+02 -2.67378e+03 1.06859e+02 -6.14701e+03 |
|
Pressure (bar) |
|
-5.04859e+03 |
|
|
|
Step Time |
|
736 736.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.00731e+01 8.37160e+01 6.22658e+01 4.68098e+01 -6.92654e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66191e+03 -1.82492e+02 -2.67569e+03 1.06714e+02 -6.14744e+03 |
|
Pressure (bar) |
|
-5.09805e+03 |
|
|
|
Step Time |
|
737 737.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.92673e+01 8.37441e+01 6.22356e+01 4.67828e+01 -6.92786e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66211e+03 -1.82331e+02 -2.67584e+03 1.06764e+02 -6.14841e+03 |
|
Pressure (bar) |
|
-5.04246e+03 |
|
|
|
Step Time |
|
738 738.00000 |
|
|
|
Step Time |
|
739 739.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.93806e+01 8.36665e+01 6.22374e+01 4.67832e+01 -6.92699e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66198e+03 -1.82152e+02 -2.67684e+03 1.06677e+02 -6.14915e+03 |
|
Pressure (bar) |
|
-5.07546e+03 |
|
|
|
Step Time |
|
740 740.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.94557e+01 8.38300e+01 6.22037e+01 4.67514e+01 -6.92787e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66210e+03 -1.81804e+02 -2.67785e+03 1.06670e+02 -6.14977e+03 |
|
Pressure (bar) |
|
-5.03910e+03 |
|
|
|
Step Time |
|
741 741.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.97323e+01 8.37398e+01 6.22091e+01 4.67548e+01 -6.92662e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66192e+03 -1.81593e+02 -2.67910e+03 1.06555e+02 -6.15054e+03 |
|
Pressure (bar) |
|
-5.08654e+03 |
|
|
|
Step Time |
|
742 742.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.97641e+01 8.39465e+01 6.21742e+01 4.67222e+01 -6.92796e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66211e+03 -1.81321e+02 -2.67965e+03 1.06590e+02 -6.15082e+03 |
|
Pressure (bar) |
|
-5.03294e+03 |
|
|
|
Step Time |
|
743 743.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.03386e+01 8.38511e+01 6.21857e+01 4.67309e+01 -6.92620e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66185e+03 -1.81084e+02 -2.68119e+03 1.06438e+02 -6.15150e+03 |
|
Pressure (bar) |
|
-5.10151e+03 |
|
|
|
Step Time |
|
744 744.00000 |
|
|
|
Step Time |
|
745 745.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.93476e+01 8.37893e+01 6.21635e+01 4.67109e+01 -6.92717e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66199e+03 -1.80968e+02 -2.68128e+03 1.06476e+02 -6.15268e+03 |
|
Pressure (bar) |
|
-5.05937e+03 |
|
|
|
Step Time |
|
746 746.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.10767e+01 8.40238e+01 6.21348e+01 4.66807e+01 -6.92573e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66177e+03 -1.80129e+02 -2.68499e+03 1.06242e+02 -6.15365e+03 |
|
Pressure (bar) |
|
-5.11594e+03 |
|
|
|
Step Time |
|
747 747.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.95275e+01 8.39030e+01 6.21065e+01 4.66549e+01 -6.92713e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66197e+03 -1.80007e+02 -2.68495e+03 1.06304e+02 -6.15536e+03 |
|
Pressure (bar) |
|
-5.05480e+03 |
|
|
|
Step Time |
|
748 748.00000 |
|
|
|
Step Time |
|
749 749.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.00390e+01 8.39090e+01 6.21022e+01 4.66499e+01 -6.92619e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66183e+03 -1.79721e+02 -2.68637e+03 1.06195e+02 -6.15596e+03 |
|
Pressure (bar) |
|
-5.09056e+03 |
|
|
|
Step Time |
|
750 750.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.96706e+01 8.39782e+01 6.20774e+01 4.66263e+01 -6.92716e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66197e+03 -1.79525e+02 -2.68677e+03 1.06223e+02 -6.15661e+03 |
|
Pressure (bar) |
|
-5.05013e+03 |
|
|
|
Step Time |
|
751 751.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.05151e+01 8.40044e+01 6.20779e+01 4.66258e+01 -6.92584e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66177e+03 -1.79229e+02 -2.68837e+03 1.06089e+02 -6.15698e+03 |
|
Pressure (bar) |
|
-5.10188e+03 |
|
|
|
Step Time |
|
752 752.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.99357e+01 8.40866e+01 6.20480e+01 4.65972e+01 -6.92727e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66198e+03 -1.79040e+02 -2.68857e+03 1.06147e+02 -6.15770e+03 |
|
Pressure (bar) |
|
-5.04336e+03 |
|
|
|
Step Time |
|
753 753.00000 |
|
|
|
Step Time |
|
754 754.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.97973e+01 8.39517e+01 6.20504e+01 4.65995e+01 -6.92634e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66184e+03 -1.78891e+02 -2.68947e+03 1.06059e+02 -6.15867e+03 |
|
Pressure (bar) |
|
-5.07758e+03 |
|
|
|
Step Time |
|
755 755.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.02059e+01 8.41970e+01 6.20067e+01 4.65565e+01 -6.92723e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66197e+03 -1.78333e+02 -2.69126e+03 1.06025e+02 -6.15950e+03 |
|
Pressure (bar) |
|
-5.04090e+03 |
|
|
|
Step Time |
|
756 756.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.01830e+01 8.40387e+01 6.20118e+01 4.65618e+01 -6.92591e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66177e+03 -1.78150e+02 -2.69243e+03 1.05906e+02 -6.16058e+03 |
|
Pressure (bar) |
|
-5.09039e+03 |
|
|
|
Step Time |
|
757 757.00000 |
|
|
|
Step Time |
|
758 758.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.98153e+01 8.40695e+01 6.19926e+01 4.65431e+01 -6.92662e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66187e+03 -1.77981e+02 -2.69281e+03 1.05923e+02 -6.16125e+03 |
|
Pressure (bar) |
|
-5.06024e+03 |
|
|
|
Step Time |
|
759 759.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.05434e+01 8.41193e+01 6.19843e+01 4.65349e+01 -6.92561e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66172e+03 -1.77623e+02 -2.69454e+03 1.05798e+02 -6.16183e+03 |
|
Pressure (bar) |
|
-5.09925e+03 |
|
|
|
Step Time |
|
760 760.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
7.99583e+01 8.41468e+01 6.19613e+01 4.65123e+01 -6.92664e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66187e+03 -1.77454e+02 -2.69479e+03 1.05837e+02 -6.16263e+03 |
|
Pressure (bar) |
|
-5.05566e+03 |
|
|
|
Step Time |
|
761 761.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.11212e+01 8.42349e+01 6.19589e+01 4.65102e+01 -6.92525e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66166e+03 -1.77108e+02 -2.69662e+03 1.05690e+02 -6.16279e+03 |
|
Pressure (bar) |
|
-5.11127e+03 |
|
|
|
Step Time |
|
762 762.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.02275e+01 8.42583e+01 6.19306e+01 4.64820e+01 -6.92676e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66188e+03 -1.76938e+02 -2.69670e+03 1.05759e+02 -6.16379e+03 |
|
Pressure (bar) |
|
-5.04856e+03 |
|
|
|
Step Time |
|
763 763.00000 |
|
|
|
Step Time |
|
764 764.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.01947e+01 8.41421e+01 6.19317e+01 4.64840e+01 -6.92578e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66173e+03 -1.76773e+02 -2.69769e+03 1.05666e+02 -6.16470e+03 |
|
Pressure (bar) |
|
-5.08506e+03 |
|
|
|
Step Time |
|
765 765.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.05007e+01 8.43637e+01 6.18974e+01 4.64492e+01 -6.92677e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66188e+03 -1.76368e+02 -2.69884e+03 1.05667e+02 -6.16514e+03 |
|
Pressure (bar) |
|
-5.04480e+03 |
|
|
|
Step Time |
|
766 766.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.06182e+01 8.42290e+01 6.19014e+01 4.64545e+01 -6.92538e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66167e+03 -1.76172e+02 -2.70010e+03 1.05541e+02 -6.16612e+03 |
|
Pressure (bar) |
|
-5.09760e+03 |
|
|
|
Step Time |
|
767 767.00000 |
|
|
|
Step Time |
|
768 768.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.01000e+01 8.42313e+01 6.18836e+01 4.64367e+01 -6.92614e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66178e+03 -1.76025e+02 -2.70038e+03 1.05566e+02 -6.16689e+03 |
|
Pressure (bar) |
|
-5.06532e+03 |
|
|
|
Step Time |
|
769 769.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.10616e+01 8.43290e+01 6.18701e+01 4.64244e+01 -6.92505e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66161e+03 -1.75578e+02 -2.70246e+03 1.05424e+02 -6.16747e+03 |
|
Pressure (bar) |
|
-5.10741e+03 |
|
|
|
Step Time |
|
770 770.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.02477e+01 8.43133e+01 6.18485e+01 4.64023e+01 -6.92616e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66178e+03 -1.75425e+02 -2.70262e+03 1.05471e+02 -6.16847e+03 |
|
Pressure (bar) |
|
-5.06071e+03 |
|
|
|
Step Time |
|
771 771.00000 |
|
|
|
Step Time |
|
772 772.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.04487e+01 8.42788e+01 6.18447e+01 4.63996e+01 -6.92542e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66166e+03 -1.75227e+02 -2.70364e+03 1.05389e+02 -6.16910e+03 |
|
Pressure (bar) |
|
-5.08854e+03 |
|
|
|
Step Time |
|
773 773.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.03887e+01 8.43814e+01 6.18208e+01 4.63751e+01 -6.92616e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66177e+03 -1.74948e+02 -2.70441e+03 1.05395e+02 -6.16970e+03 |
|
Pressure (bar) |
|
-5.05755e+03 |
|
|
|
Step Time |
|
774 774.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.07737e+01 8.43492e+01 6.18186e+01 4.63746e+01 -6.92511e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66161e+03 -1.74722e+02 -2.70565e+03 1.05288e+02 -6.17031e+03 |
|
Pressure (bar) |
|
-5.09773e+03 |
|
|
|
Step Time |
|
775 775.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.06212e+01 8.44742e+01 6.17937e+01 4.63484e+01 -6.92621e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66177e+03 -1.74482e+02 -2.70614e+03 1.05325e+02 -6.17076e+03 |
|
Pressure (bar) |
|
-5.05264e+03 |
|
|
|
Step Time |
|
776 776.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.13289e+01 8.44569e+01 6.17949e+01 4.63520e+01 -6.92474e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66155e+03 -1.74236e+02 -2.70762e+03 1.05187e+02 -6.17121e+03 |
|
Pressure (bar) |
|
-5.11053e+03 |
|
|
|
Step Time |
|
777 777.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.10600e+01 8.46183e+01 6.17669e+01 4.63213e+01 -6.92637e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66179e+03 -1.74014e+02 -2.70783e+03 1.05263e+02 -6.17153e+03 |
|
Pressure (bar) |
|
-5.04485e+03 |
|
|
|
Step Time |
|
778 778.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.23398e+01 8.46449e+01 6.17740e+01 4.63319e+01 -6.92427e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66148e+03 -1.73753e+02 -2.70961e+03 1.05082e+02 -6.17159e+03 |
|
Pressure (bar) |
|
-5.12834e+03 |
|
|
|
Step Time |
|
779 779.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.19546e+01 8.48670e+01 6.17411e+01 4.62943e+01 -6.92664e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66183e+03 -1.73545e+02 -2.70948e+03 1.05212e+02 -6.17171e+03 |
|
Pressure (bar) |
|
-5.03413e+03 |
|
|
|
Step Time |
|
780 780.00000 |
|
|
|
Step Time |
|
781 781.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.06113e+01 8.44258e+01 6.17446e+01 4.63023e+01 -6.92516e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66160e+03 -1.73412e+02 -2.71056e+03 1.05082e+02 -6.17433e+03 |
|
Pressure (bar) |
|
-5.08656e+03 |
|
|
|
Step Time |
|
782 782.00000 |
|
|
|
Step Time |
|
783 783.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.08556e+01 8.46038e+01 6.17095e+01 4.62661e+01 -6.92588e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66171e+03 -1.72918e+02 -2.71212e+03 1.05057e+02 -6.17518e+03 |
|
Pressure (bar) |
|
-5.05578e+03 |
|
|
|
Step Time |
|
784 784.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.09417e+01 8.45041e+01 6.17085e+01 4.62681e+01 -6.92479e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66154e+03 -1.72736e+02 -2.71322e+03 1.04953e+02 -6.17605e+03 |
|
Pressure (bar) |
|
-5.09694e+03 |
|
|
|
Step Time |
|
785 785.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.11692e+01 8.47152e+01 6.16806e+01 4.62376e+01 -6.92595e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66171e+03 -1.72415e+02 -2.71397e+03 1.04985e+02 -6.17623e+03 |
|
Pressure (bar) |
|
-5.05028e+03 |
|
|
|
Step Time |
|
786 786.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.14847e+01 8.46101e+01 6.16823e+01 4.62435e+01 -6.92439e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66148e+03 -1.72206e+02 -2.71535e+03 1.04846e+02 -6.17709e+03 |
|
Pressure (bar) |
|
-5.11030e+03 |
|
|
|
Step Time |
|
787 787.00000 |
|
|
|
Step Time |
|
788 788.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.06856e+01 8.45613e+01 6.16663e+01 4.62259e+01 -6.92526e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66160e+03 -1.72074e+02 -2.71551e+03 1.04883e+02 -6.17809e+03 |
|
Pressure (bar) |
|
-5.07326e+03 |
|
|
|
Step Time |
|
789 789.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.21032e+01 8.47505e+01 6.16434e+01 4.62068e+01 -6.92402e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66141e+03 -1.71475e+02 -2.71822e+03 1.04712e+02 -6.17861e+03 |
|
Pressure (bar) |
|
-5.12179e+03 |
|
|
|
Step Time |
|
790 790.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.08528e+01 8.46544e+01 6.16240e+01 4.61846e+01 -6.92526e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66160e+03 -1.71335e+02 -2.71826e+03 1.04773e+02 -6.18003e+03 |
|
Pressure (bar) |
|
-5.06790e+03 |
|
|
|
Step Time |
|
791 791.00000 |
|
|
|
Step Time |
|
792 792.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.12082e+01 8.46476e+01 6.16171e+01 4.61806e+01 -6.92443e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66147e+03 -1.71100e+02 -2.71945e+03 1.04680e+02 -6.18061e+03 |
|
Pressure (bar) |
|
-5.09948e+03 |
|
|
|
Step Time |
|
793 793.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.10047e+01 8.47251e+01 6.15975e+01 4.61586e+01 -6.92528e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66160e+03 -1.70872e+02 -2.71996e+03 1.04706e+02 -6.18117e+03 |
|
Pressure (bar) |
|
-5.06401e+03 |
|
|
|
Step Time |
|
794 794.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.16299e+01 8.47351e+01 6.15923e+01 4.61576e+01 -6.92411e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66142e+03 -1.70618e+02 -2.72137e+03 1.04587e+02 -6.18162e+03 |
|
Pressure (bar) |
|
-5.10940e+03 |
|
|
|
Step Time |
|
795 795.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.12764e+01 8.48271e+01 6.15709e+01 4.61322e+01 -6.92537e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66160e+03 -1.70403e+02 -2.72166e+03 1.04643e+02 -6.18215e+03 |
|
Pressure (bar) |
|
-5.05815e+03 |
|
|
|
Step Time |
|
796 796.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.23638e+01 8.48774e+01 6.15691e+01 4.61362e+01 -6.92372e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66136e+03 -1.70137e+02 -2.72329e+03 1.04492e+02 -6.18227e+03 |
|
Pressure (bar) |
|
-5.12355e+03 |
|
|
|
Step Time |
|
797 797.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.18174e+01 8.49933e+01 6.15450e+01 4.61055e+01 -6.92555e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66163e+03 -1.69931e+02 -2.72334e+03 1.04589e+02 -6.18277e+03 |
|
Pressure (bar) |
|
-5.04969e+03 |
|
|
|
Step Time |
|
798 798.00000 |
|
|
|
Step Time |
|
799 799.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.11546e+01 8.47348e+01 6.15439e+01 4.61098e+01 -6.92439e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66145e+03 -1.69797e+02 -2.72430e+03 1.04484e+02 -6.18445e+03 |
|
Pressure (bar) |
|
-5.09160e+03 |
|
|
|
Step Time |
|
800 800.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.23175e+01 8.51600e+01 6.14954e+01 4.60570e+01 -6.92553e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66161e+03 -1.69040e+02 -2.72664e+03 1.04461e+02 -6.18473e+03 |
|
Pressure (bar) |
|
-5.04631e+03 |
|
|
|
Step Time |
|
801 801.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.17047e+01 8.48571e+01 6.14956e+01 4.60652e+01 -6.92386e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66136e+03 -1.68875e+02 -2.72791e+03 1.04316e+02 -6.18663e+03 |
|
Pressure (bar) |
|
-5.10741e+03 |
|
|
|
Step Time |
|
802 802.00000 |
|
|
|
Step Time |
|
803 803.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.12979e+01 8.48950e+01 6.14784e+01 4.60446e+01 -6.92479e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66150e+03 -1.68682e+02 -2.72825e+03 1.04352e+02 -6.18729e+03 |
|
Pressure (bar) |
|
-5.06856e+03 |
|
|
|
Step Time |
|
804 804.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.22119e+01 8.49620e+01 6.14704e+01 4.60421e+01 -6.92354e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66131e+03 -1.68386e+02 -2.72984e+03 1.04225e+02 -6.18755e+03 |
|
Pressure (bar) |
|
-5.11778e+03 |
|
|
|
Step Time |
|
805 805.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.15706e+01 8.49989e+01 6.14512e+01 4.60174e+01 -6.92489e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66151e+03 -1.68194e+02 -2.73001e+03 1.04290e+02 -6.18831e+03 |
|
Pressure (bar) |
|
-5.06191e+03 |
|
|
|
Step Time |
|
806 806.00000 |
|
|
|
Step Time |
|
807 807.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.14322e+01 8.48832e+01 6.14475e+01 4.60183e+01 -6.92401e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66138e+03 -1.68049e+02 -2.73090e+03 1.04207e+02 -6.18926e+03 |
|
Pressure (bar) |
|
-5.09461e+03 |
|
|
|
Step Time |
|
808 808.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.18408e+01 8.51023e+01 6.14152e+01 4.59824e+01 -6.92487e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66150e+03 -1.67546e+02 -2.73240e+03 1.04199e+02 -6.18983e+03 |
|
Pressure (bar) |
|
-5.05888e+03 |
|
|
|
Step Time |
|
809 809.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.18255e+01 8.49722e+01 6.14118e+01 4.59856e+01 -6.92362e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66131e+03 -1.67370e+02 -2.73355e+03 1.04085e+02 -6.19087e+03 |
|
Pressure (bar) |
|
-5.10595e+03 |
|
|
|
Step Time |
|
810 810.00000 |
|
|
|
Step Time |
|
811 811.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.14218e+01 8.49788e+01 6.13985e+01 4.59695e+01 -6.92430e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66141e+03 -1.67205e+02 -2.73388e+03 1.04108e+02 -6.19154e+03 |
|
Pressure (bar) |
|
-5.07726e+03 |
|
|
|
Step Time |
|
812 812.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.22151e+01 8.50617e+01 6.13832e+01 4.59595e+01 -6.92334e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66126e+03 -1.66829e+02 -2.73564e+03 1.03991e+02 -6.19205e+03 |
|
Pressure (bar) |
|
-5.11421e+03 |
|
|
|
Step Time |
|
813 813.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.15664e+01 8.50524e+01 6.13684e+01 4.59400e+01 -6.92433e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66141e+03 -1.66660e+02 -2.73587e+03 1.04036e+02 -6.19290e+03 |
|
Pressure (bar) |
|
-5.07257e+03 |
|
|
|
Step Time |
|
814 814.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.28364e+01 8.51905e+01 6.13567e+01 4.59355e+01 -6.92300e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66121e+03 -1.66307e+02 -2.73769e+03 1.03897e+02 -6.19291e+03 |
|
Pressure (bar) |
|
-5.12561e+03 |
|
|
|
Step Time |
|
815 815.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.18396e+01 8.51583e+01 6.13399e+01 4.59114e+01 -6.92444e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66142e+03 -1.66133e+02 -2.73775e+03 1.03972e+02 -6.19401e+03 |
|
Pressure (bar) |
|
-5.06531e+03 |
|
|
|
Step Time |
|
816 816.00000 |
|
|
|
Step Time |
|
817 817.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.18300e+01 8.50668e+01 6.13345e+01 4.59118e+01 -6.92351e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66128e+03 -1.65970e+02 -2.73873e+03 1.03883e+02 -6.19487e+03 |
|
Pressure (bar) |
|
-5.10032e+03 |
|
|
|
Step Time |
|
818 818.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.21139e+01 8.52578e+01 6.13108e+01 4.58826e+01 -6.92447e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66142e+03 -1.65595e+02 -2.73970e+03 1.03903e+02 -6.19517e+03 |
|
Pressure (bar) |
|
-5.06142e+03 |
|
|
|
Step Time |
|
819 819.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.22747e+01 8.51600e+01 6.13055e+01 4.58857e+01 -6.92314e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66122e+03 -1.65405e+02 -2.74094e+03 1.03783e+02 -6.19607e+03 |
|
Pressure (bar) |
|
-5.11176e+03 |
|
|
|
Step Time |
|
820 820.00000 |
|
|
|
Step Time |
|
821 821.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.16980e+01 8.51326e+01 6.12940e+01 4.58703e+01 -6.92387e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66133e+03 -1.65260e+02 -2.74117e+03 1.03813e+02 -6.19687e+03 |
|
Pressure (bar) |
|
-5.08089e+03 |
|
|
|
Step Time |
|
822 822.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.27621e+01 8.52732e+01 6.12718e+01 4.58550e+01 -6.92283e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66117e+03 -1.64769e+02 -2.74338e+03 1.03677e+02 -6.19740e+03 |
|
Pressure (bar) |
|
-5.12129e+03 |
|
|
|
Step Time |
|
823 823.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.18456e+01 8.52117e+01 6.12589e+01 4.58361e+01 -6.92388e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66132e+03 -1.64615e+02 -2.74351e+03 1.03729e+02 -6.19849e+03 |
|
Pressure (bar) |
|
-5.07640e+03 |
|
|
|
Step Time |
|
824 824.00000 |
|
|
|
Step Time |
|
825 825.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.20914e+01 8.52012e+01 6.12497e+01 4.58319e+01 -6.92317e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66121e+03 -1.64407e+02 -2.74456e+03 1.03651e+02 -6.19908e+03 |
|
Pressure (bar) |
|
-5.10298e+03 |
|
|
|
Step Time |
|
826 826.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.19822e+01 8.52744e+01 6.12338e+01 4.58115e+01 -6.92389e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66132e+03 -1.64151e+02 -2.74519e+03 1.03669e+02 -6.19961e+03 |
|
Pressure (bar) |
|
-5.07283e+03 |
|
|
|
Step Time |
|
827 827.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.24374e+01 8.52776e+01 6.12243e+01 4.58091e+01 -6.92289e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66117e+03 -1.63919e+02 -2.74645e+03 1.03568e+02 -6.20014e+03 |
|
Pressure (bar) |
|
-5.11132e+03 |
|
|
|
Step Time |
|
828 828.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.22124e+01 8.53618e+01 6.12091e+01 4.57868e+01 -6.92396e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66132e+03 -1.63687e+02 -2.74685e+03 1.03614e+02 -6.20060e+03 |
|
Pressure (bar) |
|
-5.06777e+03 |
|
|
|
Step Time |
|
829 829.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.30323e+01 8.53973e+01 6.12003e+01 4.57880e+01 -6.92255e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66111e+03 -1.63440e+02 -2.74832e+03 1.03482e+02 -6.20089e+03 |
|
Pressure (bar) |
|
-5.12344e+03 |
|
|
|
Step Time |
|
830 830.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.26546e+01 8.54999e+01 6.11852e+01 4.57620e+01 -6.92411e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66134e+03 -1.63217e+02 -2.74848e+03 1.03566e+02 -6.20130e+03 |
|
Pressure (bar) |
|
-5.06070e+03 |
|
|
|
Step Time |
|
831 831.00000 |
|
|
|
Step Time |
|
832 832.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.21083e+01 8.52930e+01 6.11794e+01 4.57642e+01 -6.92311e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66119e+03 -1.63092e+02 -2.74936e+03 1.03475e+02 -6.20274e+03 |
|
Pressure (bar) |
|
-5.09671e+03 |
|
|
|
Step Time |
|
833 833.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.30608e+01 8.56448e+01 6.11329e+01 4.57113e+01 -6.92404e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66132e+03 -1.62232e+02 -2.75207e+03 1.03437e+02 -6.20356e+03 |
|
Pressure (bar) |
|
-5.05862e+03 |
|
|
|
Step Time |
|
834 834.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.26017e+01 8.54136e+01 6.11260e+01 4.57161e+01 -6.92261e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66110e+03 -1.62076e+02 -2.75323e+03 1.03312e+02 -6.20516e+03 |
|
Pressure (bar) |
|
-5.11070e+03 |
|
|
|
Step Time |
|
835 835.00000 |
|
|
|
Step Time |
|
836 836.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.22695e+01 8.54422e+01 6.11138e+01 4.56982e+01 -6.92340e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66122e+03 -1.61876e+02 -2.75362e+03 1.03342e+02 -6.20577e+03 |
|
Pressure (bar) |
|
-5.07779e+03 |
|
|
|
Step Time |
|
837 837.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.30272e+01 8.55062e+01 6.11007e+01 4.56937e+01 -6.92233e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66106e+03 -1.61588e+02 -2.75510e+03 1.03231e+02 -6.20611e+03 |
|
Pressure (bar) |
|
-5.11944e+03 |
|
|
|
Step Time |
|
838 838.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.24883e+01 8.55291e+01 6.10885e+01 4.56728e+01 -6.92348e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66123e+03 -1.61389e+02 -2.75534e+03 1.03287e+02 -6.20681e+03 |
|
Pressure (bar) |
|
-5.07169e+03 |
|
|
|
Step Time |
|
839 839.00000 |
|
|
|
Step Time |
|
840 840.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.24105e+01 8.54464e+01 6.10813e+01 4.56721e+01 -6.92272e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66111e+03 -1.61247e+02 -2.75617e+03 1.03214e+02 -6.20762e+03 |
|
Pressure (bar) |
|
-5.09962e+03 |
|
|
|
Step Time |
|
841 841.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.27083e+01 8.56172e+01 6.10548e+01 4.56401e+01 -6.92346e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66122e+03 -1.60750e+02 -2.75764e+03 1.03208e+02 -6.20830e+03 |
|
Pressure (bar) |
|
-5.06901e+03 |
|
|
|
Step Time |
|
842 842.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.27549e+01 8.55294e+01 6.10462e+01 4.56408e+01 -6.92238e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66105e+03 -1.60578e+02 -2.75871e+03 1.03109e+02 -6.20918e+03 |
|
Pressure (bar) |
|
-5.10910e+03 |
|
|
|
Step Time |
|
843 843.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.30581e+01 8.57309e+01 6.10292e+01 4.56142e+01 -6.92354e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66122e+03 -1.60247e+02 -2.75940e+03 1.03153e+02 -6.20921e+03 |
|
Pressure (bar) |
|
-5.06336e+03 |
|
|
|
Step Time |
|
844 844.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.33395e+01 8.56471e+01 6.10198e+01 4.56182e+01 -6.92201e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66099e+03 -1.60051e+02 -2.76075e+03 1.03020e+02 -6.21007e+03 |
|
Pressure (bar) |
|
-5.12185e+03 |
|
|
|
Step Time |
|
845 845.00000 |
|
|
|
Step Time |
|
846 846.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.24796e+01 8.55682e+01 6.10111e+01 4.56029e+01 -6.92286e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66112e+03 -1.59912e+02 -2.76089e+03 1.03062e+02 -6.21112e+03 |
|
Pressure (bar) |
|
-5.08524e+03 |
|
|
|
Step Time |
|
847 847.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.40055e+01 8.57997e+01 6.09819e+01 4.55845e+01 -6.92166e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66093e+03 -1.59325e+02 -2.76349e+03 1.02909e+02 -6.21139e+03 |
|
Pressure (bar) |
|
-5.13283e+03 |
|
|
|
Step Time |
|
848 848.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.26559e+01 8.56579e+01 6.09729e+01 4.55653e+01 -6.92289e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66112e+03 -1.59174e+02 -2.76351e+03 1.02976e+02 -6.21289e+03 |
|
Pressure (bar) |
|
-5.07990e+03 |
|
|
|
Step Time |
|
849 849.00000 |
|
|
|
Step Time |
|
850 850.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.30167e+01 8.56662e+01 6.09607e+01 4.55609e+01 -6.92208e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66099e+03 -1.58946e+02 -2.76466e+03 1.02890e+02 -6.21343e+03 |
|
Pressure (bar) |
|
-5.11066e+03 |
|
|
|
Step Time |
|
851 851.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.28217e+01 8.57274e+01 6.09489e+01 4.55415e+01 -6.92293e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66112e+03 -1.58710e+02 -2.76514e+03 1.02924e+02 -6.21393e+03 |
|
Pressure (bar) |
|
-5.07571e+03 |
|
|
|
Step Time |
|
852 852.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.34671e+01 8.57625e+01 6.09358e+01 4.55395e+01 -6.92178e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66094e+03 -1.58466e+02 -2.76650e+03 1.02814e+02 -6.21431e+03 |
|
Pressure (bar) |
|
-5.12027e+03 |
|
|
|
Step Time |
|
853 853.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.31223e+01 8.58305e+01 6.09256e+01 4.55175e+01 -6.92303e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66113e+03 -1.58240e+02 -2.76677e+03 1.02878e+02 -6.21478e+03 |
|
Pressure (bar) |
|
-5.06934e+03 |
|
|
|
Step Time |
|
854 854.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.42626e+01 8.59210e+01 6.09121e+01 4.55198e+01 -6.92141e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66088e+03 -1.57988e+02 -2.76836e+03 1.02733e+02 -6.21480e+03 |
|
Pressure (bar) |
|
-5.13403e+03 |
|
|
|
Step Time |
|
855 855.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.37279e+01 8.60031e+01 6.09037e+01 4.54936e+01 -6.92323e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66115e+03 -1.57764e+02 -2.76837e+03 1.02839e+02 -6.21524e+03 |
|
Pressure (bar) |
|
-5.06038e+03 |
|
|
|
Step Time |
|
856 856.00000 |
|
|
|
Step Time |
|
857 857.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.29372e+01 8.57391e+01 6.08939e+01 4.54963e+01 -6.92208e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66098e+03 -1.57640e+02 -2.76930e+03 1.02737e+02 -6.21704e+03 |
|
Pressure (bar) |
|
-5.10153e+03 |
|
|
|
Step Time |
|
858 858.00000 |
|
|
|
Step Time |
|
859 859.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.30154e+01 8.58383e+01 6.08748e+01 4.54719e+01 -6.92266e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66106e+03 -1.57255e+02 -2.77042e+03 1.02735e+02 -6.21772e+03 |
|
Pressure (bar) |
|
-5.07671e+03 |
|
|
|
Step Time |
|
860 860.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.32117e+01 8.58083e+01 6.08635e+01 4.54697e+01 -6.92180e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66093e+03 -1.57068e+02 -2.77145e+03 1.02653e+02 -6.21836e+03 |
|
Pressure (bar) |
|
-5.10875e+03 |
|
|
|
Step Time |
|
861 861.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.32294e+01 8.59190e+01 6.08505e+01 4.54477e+01 -6.92270e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66106e+03 -1.56776e+02 -2.77209e+03 1.02685e+02 -6.21872e+03 |
|
Pressure (bar) |
|
-5.07203e+03 |
|
|
|
Step Time |
|
862 862.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.36604e+01 8.59042e+01 6.08376e+01 4.54476e+01 -6.92149e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66088e+03 -1.56567e+02 -2.77335e+03 1.02574e+02 -6.21929e+03 |
|
Pressure (bar) |
|
-5.11870e+03 |
|
|
|
Step Time |
|
863 863.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.36156e+01 8.60398e+01 6.08279e+01 4.54241e+01 -6.92283e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66108e+03 -1.56307e+02 -2.77369e+03 1.02642e+02 -6.21944e+03 |
|
Pressure (bar) |
|
-5.06523e+03 |
|
|
|
Step Time |
|
864 864.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.44759e+01 8.60652e+01 6.08137e+01 4.54281e+01 -6.92110e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66082e+03 -1.56084e+02 -2.77522e+03 1.02495e+02 -6.21976e+03 |
|
Pressure (bar) |
|
-5.13316e+03 |
|
|
|
Step Time |
|
865 865.00000 |
|
|
|
Step Time |
|
866 866.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.30439e+01 8.58747e+01 6.08079e+01 4.54130e+01 -6.92208e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66096e+03 -1.55962e+02 -2.77523e+03 1.02547e+02 -6.22139e+03 |
|
Pressure (bar) |
|
-5.09018e+03 |
|
|
|
Step Time |
|
867 867.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.56446e+01 8.63506e+01 6.07382e+01 4.53611e+01 -6.92057e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66072e+03 -1.54643e+02 -2.78051e+03 1.02303e+02 -6.22240e+03 |
|
Pressure (bar) |
|
-5.14999e+03 |
|
|
|
Step Time |
|
868 868.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.32849e+01 8.60070e+01 6.07336e+01 4.53420e+01 -6.92196e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66093e+03 -1.54509e+02 -2.78036e+03 1.02381e+02 -6.22497e+03 |
|
Pressure (bar) |
|
-5.08646e+03 |
|
|
|
Step Time |
|
869 869.00000 |
|
|
|
Step Time |
|
870 870.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.41144e+01 8.61148e+01 6.07115e+01 4.53312e+01 -6.92103e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66079e+03 -1.54138e+02 -2.78205e+03 1.02274e+02 -6.22535e+03 |
|
Pressure (bar) |
|
-5.12074e+03 |
|
|
|
Step Time |
|
871 871.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.34289e+01 8.60775e+01 6.07061e+01 4.53146e+01 -6.92201e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66093e+03 -1.53959e+02 -2.78225e+03 1.02325e+02 -6.22621e+03 |
|
Pressure (bar) |
|
-5.07988e+03 |
|
|
|
Step Time |
|
872 872.00000 |
|
|
|
Step Time |
|
873 873.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.35453e+01 8.60539e+01 6.06943e+01 4.53110e+01 -6.92136e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66083e+03 -1.53788e+02 -2.78313e+03 1.02258e+02 -6.22681e+03 |
|
Pressure (bar) |
|
-5.10399e+03 |
|
|
|
Step Time |
|
874 874.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.35811e+01 8.61434e+01 6.06810e+01 4.52900e+01 -6.92201e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66093e+03 -1.53459e+02 -2.78399e+03 1.02272e+02 -6.22733e+03 |
|
Pressure (bar) |
|
-5.07685e+03 |
|
|
|
Step Time |
|
875 875.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.38566e+01 8.61292e+01 6.06666e+01 4.52873e+01 -6.92109e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66079e+03 -1.53262e+02 -2.78508e+03 1.02184e+02 -6.22793e+03 |
|
Pressure (bar) |
|
-5.11168e+03 |
|
|
|
Step Time |
|
876 876.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.38269e+01 8.62306e+01 6.06582e+01 4.52667e+01 -6.92208e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66093e+03 -1.52987e+02 -2.78559e+03 1.02228e+02 -6.22823e+03 |
|
Pressure (bar) |
|
-5.07181e+03 |
|
|
|
Step Time |
|
877 877.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.43906e+01 8.62419e+01 6.06414e+01 4.52664e+01 -6.92077e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66074e+03 -1.52772e+02 -2.78692e+03 1.02110e+02 -6.22870e+03 |
|
Pressure (bar) |
|
-5.12222e+03 |
|
|
|
Step Time |
|
878 878.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.42863e+01 8.63668e+01 6.06371e+01 4.52437e+01 -6.92222e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66095e+03 -1.52517e+02 -2.78716e+03 1.02191e+02 -6.22883e+03 |
|
Pressure (bar) |
|
-5.06434e+03 |
|
|
|
Step Time |
|
879 879.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.53758e+01 8.64374e+01 6.06175e+01 4.52478e+01 -6.92036e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66067e+03 -1.52293e+02 -2.78876e+03 1.02034e+02 -6.22893e+03 |
|
Pressure (bar) |
|
-5.13789e+03 |
|
|
|
Step Time |
|
880 880.00000 |
|
|
|
Step Time |
|
881 881.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.35867e+01 8.61750e+01 6.06149e+01 4.52327e+01 -6.92142e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66083e+03 -1.52170e+02 -2.78872e+03 1.02093e+02 -6.23094e+03 |
|
Pressure (bar) |
|
-5.09065e+03 |
|
|
|
Step Time |
|
882 882.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.63577e+01 8.67019e+01 6.05331e+01 4.51724e+01 -6.91990e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66058e+03 -1.50670e+02 -2.79457e+03 1.01839e+02 -6.23214e+03 |
|
Pressure (bar) |
|
-5.15056e+03 |
|
|
|
Step Time |
|
883 883.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.39165e+01 8.63418e+01 6.05337e+01 4.51533e+01 -6.92140e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66081e+03 -1.50521e+02 -2.79440e+03 1.01928e+02 -6.23477e+03 |
|
Pressure (bar) |
|
-5.08267e+03 |
|
|
|
Step Time |
|
884 884.00000 |
|
|
|
Step Time |
|
885 885.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.46070e+01 8.64168e+01 6.05135e+01 4.51471e+01 -6.92043e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66066e+03 -1.50244e+02 -2.79577e+03 1.01827e+02 -6.23509e+03 |
|
Pressure (bar) |
|
-5.11859e+03 |
|
|
|
Step Time |
|
886 886.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.41220e+01 8.64220e+01 6.05108e+01 4.51296e+01 -6.92147e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66081e+03 -1.50033e+02 -2.79602e+03 1.01885e+02 -6.23572e+03 |
|
Pressure (bar) |
|
-5.07558e+03 |
|
|
|
Step Time |
|
887 887.00000 |
|
|
|
Step Time |
|
888 888.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.40277e+01 8.63537e+01 6.04984e+01 4.51275e+01 -6.92079e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66071e+03 -1.49897e+02 -2.79680e+03 1.01818e+02 -6.23650e+03 |
|
Pressure (bar) |
|
-5.10041e+03 |
|
|
|
Step Time |
|
889 889.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.43352e+01 8.65077e+01 6.04788e+01 4.50984e+01 -6.92146e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66081e+03 -1.49375e+02 -2.79828e+03 1.01819e+02 -6.23714e+03 |
|
Pressure (bar) |
|
-5.07237e+03 |
|
|
|
Step Time |
|
890 890.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.43585e+01 8.64400e+01 6.04626e+01 4.50970e+01 -6.92048e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66066e+03 -1.49211e+02 -2.79929e+03 1.01728e+02 -6.23799e+03 |
|
Pressure (bar) |
|
-5.10869e+03 |
|
|
|
Step Time |
|
891 891.00000 |
|
|
|
Step Time |
|
892 892.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.40377e+01 8.64307e+01 6.04582e+01 4.50851e+01 -6.92101e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66074e+03 -1.49039e+02 -2.79963e+03 1.01750e+02 -6.23856e+03 |
|
Pressure (bar) |
|
-5.08625e+03 |
|
|
|
Step Time |
|
893 893.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.46863e+01 8.65233e+01 6.04339e+01 4.50724e+01 -6.92025e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66062e+03 -1.48659e+02 -2.80127e+03 1.01658e+02 -6.23909e+03 |
|
Pressure (bar) |
|
-5.11508e+03 |
|
|
|
Step Time |
|
894 894.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.41574e+01 8.64920e+01 6.04313e+01 4.50584e+01 -6.92102e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66073e+03 -1.48480e+02 -2.80152e+03 1.01697e+02 -6.23982e+03 |
|
Pressure (bar) |
|
-5.08240e+03 |
|
|
|
Step Time |
|
895 895.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.51935e+01 8.66381e+01 6.04062e+01 4.50493e+01 -6.91997e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66057e+03 -1.48126e+02 -2.80321e+03 1.01588e+02 -6.23995e+03 |
|
Pressure (bar) |
|
-5.12347e+03 |
|
|
|
Step Time |
|
896 896.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.43640e+01 8.65746e+01 6.04065e+01 4.50326e+01 -6.92109e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66074e+03 -1.47936e+02 -2.80333e+03 1.01652e+02 -6.24090e+03 |
|
Pressure (bar) |
|
-5.07630e+03 |
|
|
|
Step Time |
|
897 897.00000 |
|
|
|
Step Time |
|
898 898.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.44184e+01 8.65349e+01 6.03918e+01 4.50297e+01 -6.92036e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66063e+03 -1.47776e+02 -2.80422e+03 1.01581e+02 -6.24158e+03 |
|
Pressure (bar) |
|
-5.10356e+03 |
|
|
|
Step Time |
|
899 899.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.45695e+01 8.66515e+01 6.03820e+01 4.50080e+01 -6.92112e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66074e+03 -1.47414e+02 -2.80509e+03 1.01605e+02 -6.24194e+03 |
|
Pressure (bar) |
|
-5.07254e+03 |
|
|
|
Step Time |
|
900 900.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.47891e+01 8.66212e+01 6.03633e+01 4.50060e+01 -6.92007e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66058e+03 -1.47230e+02 -2.80619e+03 1.01509e+02 -6.24263e+03 |
|
Pressure (bar) |
|
-5.11210e+03 |
|
|
|
Step Time |
|
901 901.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.49203e+01 8.67602e+01 6.03607e+01 4.49852e+01 -6.92122e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66075e+03 -1.46932e+02 -2.80667e+03 1.01568e+02 -6.24268e+03 |
|
Pressure (bar) |
|
-5.06655e+03 |
|
|
|
Step Time |
|
902 902.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.54535e+01 8.67587e+01 6.03376e+01 4.49859e+01 -6.91973e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66052e+03 -1.46732e+02 -2.80803e+03 1.01439e+02 -6.24323e+03 |
|
Pressure (bar) |
|
-5.12445e+03 |
|
|
|
Step Time |
|
903 903.00000 |
|
|
|
Step Time |
|
904 904.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.43712e+01 8.66156e+01 6.03378e+01 4.49734e+01 -6.92057e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66065e+03 -1.46596e+02 -2.80811e+03 1.01485e+02 -6.24449e+03 |
|
Pressure (bar) |
|
-5.08763e+03 |
|
|
|
Step Time |
|
905 905.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.62864e+01 8.69597e+01 6.02869e+01 4.49422e+01 -6.91934e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66045e+03 -1.45742e+02 -2.81154e+03 1.01322e+02 -6.24486e+03 |
|
Pressure (bar) |
|
-5.13564e+03 |
|
|
|
Step Time |
|
906 906.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.45576e+01 8.67138e+01 6.02903e+01 4.49266e+01 -6.92055e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66063e+03 -1.45590e+02 -2.81149e+03 1.01393e+02 -6.24675e+03 |
|
Pressure (bar) |
|
-5.08201e+03 |
|
|
|
Step Time |
|
907 907.00000 |
|
|
|
Step Time |
|
908 908.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.51073e+01 8.67786e+01 6.02687e+01 4.49185e+01 -6.91975e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66051e+03 -1.45308e+02 -2.81280e+03 1.01308e+02 -6.24716e+03 |
|
Pressure (bar) |
|
-5.11225e+03 |
|
|
|
Step Time |
|
909 909.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.47091e+01 8.67783e+01 6.02676e+01 4.49034e+01 -6.92060e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66064e+03 -1.45097e+02 -2.81311e+03 1.01352e+02 -6.24775e+03 |
|
Pressure (bar) |
|
-5.07710e+03 |
|
|
|
Step Time |
|
910 910.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.56312e+01 8.68936e+01 6.02430e+01 4.48978e+01 -6.91947e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66046e+03 -1.44816e+02 -2.81457e+03 1.01244e+02 -6.24786e+03 |
|
Pressure (bar) |
|
-5.12129e+03 |
|
|
|
Step Time |
|
911 911.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.49977e+01 8.68755e+01 6.02463e+01 4.48802e+01 -6.92071e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66065e+03 -1.44600e+02 -2.81472e+03 1.01316e+02 -6.24857e+03 |
|
Pressure (bar) |
|
-5.07016e+03 |
|
|
|
Step Time |
|
912 912.00000 |
|
|
|
Step Time |
|
913 913.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.48167e+01 8.67839e+01 6.02305e+01 4.48784e+01 -6.91991e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66053e+03 -1.44466e+02 -2.81554e+03 1.01243e+02 -6.24950e+03 |
|
Pressure (bar) |
|
-5.09923e+03 |
|
|
|
Step Time |
|
914 914.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.52772e+01 8.69736e+01 6.02160e+01 4.48499e+01 -6.92072e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66064e+03 -1.43946e+02 -2.81689e+03 1.01259e+02 -6.24982e+03 |
|
Pressure (bar) |
|
-5.06595e+03 |
|
|
|
Step Time |
|
915 915.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.52091e+01 8.68796e+01 6.01951e+01 4.48491e+01 -6.91958e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66047e+03 -1.43787e+02 -2.81794e+03 1.01159e+02 -6.25083e+03 |
|
Pressure (bar) |
|
-5.10850e+03 |
|
|
|
Step Time |
|
916 916.00000 |
|
|
|
Step Time |
|
917 917.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.48083e+01 8.68586e+01 6.01934e+01 4.48369e+01 -6.92021e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66056e+03 -1.43609e+02 -2.81824e+03 1.01189e+02 -6.25145e+03 |
|
Pressure (bar) |
|
-5.08172e+03 |
|
|
|
Step Time |
|
918 918.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.56022e+01 8.69741e+01 6.01669e+01 4.48255e+01 -6.91933e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66043e+03 -1.43244e+02 -2.81986e+03 1.01094e+02 -6.25179e+03 |
|
Pressure (bar) |
|
-5.11548e+03 |
|
|
|
Step Time |
|
919 919.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.49573e+01 8.69260e+01 6.01683e+01 4.48112e+01 -6.92025e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66056e+03 -1.43056e+02 -2.82006e+03 1.01144e+02 -6.25259e+03 |
|
Pressure (bar) |
|
-5.07636e+03 |
|
|
|
Step Time |
|
920 920.00000 |
|
|
|
Step Time |
|
921 921.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.50630e+01 8.69101e+01 6.01531e+01 4.48070e+01 -6.91964e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66047e+03 -1.42889e+02 -2.82089e+03 1.01084e+02 -6.25316e+03 |
|
Pressure (bar) |
|
-5.09907e+03 |
|
|
|
Step Time |
|
922 922.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.51038e+01 8.69873e+01 6.01448e+01 4.47878e+01 -6.92026e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66056e+03 -1.42549e+02 -2.82173e+03 1.01100e+02 -6.25363e+03 |
|
Pressure (bar) |
|
-5.07280e+03 |
|
|
|
Step Time |
|
923 923.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.53598e+01 8.69837e+01 6.01255e+01 4.47840e+01 -6.91939e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66043e+03 -1.42357e+02 -2.82277e+03 1.01020e+02 -6.25420e+03 |
|
Pressure (bar) |
|
-5.10546e+03 |
|
|
|
Step Time |
|
924 924.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.53388e+01 8.70688e+01 6.01239e+01 4.47658e+01 -6.92032e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66057e+03 -1.42070e+02 -2.82327e+03 1.01065e+02 -6.25447e+03 |
|
Pressure (bar) |
|
-5.06747e+03 |
|
|
|
Step Time |
|
925 925.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.58663e+01 8.70933e+01 6.00997e+01 4.47637e+01 -6.91909e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66038e+03 -1.41863e+02 -2.82453e+03 1.00958e+02 -6.25491e+03 |
|
Pressure (bar) |
|
-5.11486e+03 |
|
|
|
Step Time |
|
926 926.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.57773e+01 8.71965e+01 6.01050e+01 4.47442e+01 -6.92046e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66058e+03 -1.41594e+02 -2.82477e+03 1.01036e+02 -6.25501e+03 |
|
Pressure (bar) |
|
-5.05992e+03 |
|
|
|
Step Time |
|
927 927.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.67983e+01 8.72827e+01 6.00748e+01 4.47454e+01 -6.91870e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66032e+03 -1.41381e+02 -2.82629e+03 1.00892e+02 -6.25512e+03 |
|
Pressure (bar) |
|
-5.12940e+03 |
|
|
|
Step Time |
|
928 928.00000 |
|
|
|
Step Time |
|
929 929.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.51120e+01 8.70234e+01 6.00790e+01 4.47325e+01 -6.91971e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66047e+03 -1.41250e+02 -2.82626e+03 1.00948e+02 -6.25700e+03 |
|
Pressure (bar) |
|
-5.08434e+03 |
|
|
|
Step Time |
|
930 930.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.78643e+01 8.75625e+01 5.99929e+01 4.46736e+01 -6.91823e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66023e+03 -1.39750e+02 -2.83185e+03 1.00726e+02 -6.25793e+03 |
|
Pressure (bar) |
|
-5.14156e+03 |
|
|
|
Step Time |
|
931 931.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.54076e+01 8.71753e+01 6.00027e+01 4.46576e+01 -6.91967e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66044e+03 -1.39594e+02 -2.83167e+03 1.00810e+02 -6.26057e+03 |
|
Pressure (bar) |
|
-5.07602e+03 |
|
|
|
Step Time |
|
932 932.00000 |
|
|
|
Step Time |
|
933 933.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.61601e+01 8.72770e+01 5.99762e+01 4.46490e+01 -6.91874e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66030e+03 -1.39291e+02 -2.83308e+03 1.00716e+02 -6.26081e+03 |
|
Pressure (bar) |
|
-5.11048e+03 |
|
|
|
Step Time |
|
934 934.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.55891e+01 8.72481e+01 5.99807e+01 4.46343e+01 -6.91974e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66045e+03 -1.39081e+02 -2.83329e+03 1.00772e+02 -6.26152e+03 |
|
Pressure (bar) |
|
-5.06867e+03 |
|
|
|
Step Time |
|
935 935.00000 |
|
|
|
Step Time |
|
936 936.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.55714e+01 8.72053e+01 5.99643e+01 4.46309e+01 -6.91909e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66035e+03 -1.38938e+02 -2.83406e+03 1.00711e+02 -6.26219e+03 |
|
Pressure (bar) |
|
-5.09274e+03 |
|
|
|
Step Time |
|
937 937.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.57810e+01 8.73242e+01 5.99541e+01 4.46077e+01 -6.91975e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66045e+03 -1.38494e+02 -2.83518e+03 1.00725e+02 -6.26265e+03 |
|
Pressure (bar) |
|
-5.06475e+03 |
|
|
|
Step Time |
|
938 938.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.58885e+01 8.72873e+01 5.99326e+01 4.46049e+01 -6.91881e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66030e+03 -1.38326e+02 -2.83617e+03 1.00642e+02 -6.26337e+03 |
|
Pressure (bar) |
|
-5.09995e+03 |
|
|
|
Step Time |
|
939 939.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.60901e+01 8.74227e+01 5.99332e+01 4.45853e+01 -6.91983e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66045e+03 -1.37993e+02 -2.83676e+03 1.00692e+02 -6.26340e+03 |
|
Pressure (bar) |
|
-5.05876e+03 |
|
|
|
Step Time |
|
940 940.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.64344e+01 8.74057e+01 5.99053e+01 4.45839e+01 -6.91849e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66025e+03 -1.37808e+02 -2.83799e+03 1.00578e+02 -6.26406e+03 |
|
Pressure (bar) |
|
-5.11013e+03 |
|
|
|
Step Time |
|
941 941.00000 |
|
|
|
Step Time |
|
942 942.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.56032e+01 8.73004e+01 5.99087e+01 4.45729e+01 -6.91924e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66036e+03 -1.37660e+02 -2.83811e+03 1.00619e+02 -6.26505e+03 |
|
Pressure (bar) |
|
-5.07726e+03 |
|
|
|
Step Time |
|
943 943.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.70820e+01 8.75635e+01 5.98637e+01 4.45490e+01 -6.91816e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66020e+03 -1.36990e+02 -2.84077e+03 1.00491e+02 -6.26533e+03 |
|
Pressure (bar) |
|
-5.11876e+03 |
|
|
|
Step Time |
|
944 944.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.57660e+01 8.73838e+01 5.98714e+01 4.45354e+01 -6.91926e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66036e+03 -1.36825e+02 -2.84078e+03 1.00553e+02 -6.26678e+03 |
|
Pressure (bar) |
|
-5.07091e+03 |
|
|
|
Step Time |
|
945 945.00000 |
|
|
|
Step Time |
|
946 946.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.61569e+01 8.74256e+01 5.98494e+01 4.45281e+01 -6.91854e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66025e+03 -1.36582e+02 -2.84191e+03 1.00482e+02 -6.26721e+03 |
|
Pressure (bar) |
|
-5.09811e+03 |
|
|
|
Step Time |
|
947 947.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.59079e+01 8.74436e+01 5.98505e+01 4.45138e+01 -6.91930e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66036e+03 -1.36347e+02 -2.84229e+03 1.00519e+02 -6.26768e+03 |
|
Pressure (bar) |
|
-5.06602e+03 |
|
|
|
Step Time |
|
948 948.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.65825e+01 8.75226e+01 5.98239e+01 4.45078e+01 -6.91827e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66020e+03 -1.36096e+02 -2.84358e+03 1.00426e+02 -6.26793e+03 |
|
Pressure (bar) |
|
-5.10568e+03 |
|
|
|
Step Time |
|
949 949.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.61681e+01 8.75319e+01 5.98309e+01 4.44920e+01 -6.91940e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66037e+03 -1.35860e+02 -2.84380e+03 1.00489e+02 -6.26844e+03 |
|
Pressure (bar) |
|
-5.05945e+03 |
|
|
|
Step Time |
|
950 950.00000 |
|
|
|
Step Time |
|
951 951.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.59609e+01 8.74453e+01 5.98132e+01 4.44896e+01 -6.91867e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66026e+03 -1.35738e+02 -2.84453e+03 1.00425e+02 -6.26932e+03 |
|
Pressure (bar) |
|
-5.08578e+03 |
|
|
|
Step Time |
|
952 952.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.64213e+01 8.76281e+01 5.97952e+01 4.44569e+01 -6.91938e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66036e+03 -1.35075e+02 -2.84630e+03 1.00427e+02 -6.26993e+03 |
|
Pressure (bar) |
|
-5.05518e+03 |
|
|
|
Step Time |
|
953 953.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.63124e+01 8.75400e+01 5.97716e+01 4.44550e+01 -6.91833e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66020e+03 -1.34927e+02 -2.84727e+03 1.00339e+02 -6.27090e+03 |
|
Pressure (bar) |
|
-5.09363e+03 |
|
|
|
Step Time |
|
954 954.00000 |
|
|
|
Step Time |
|
955 955.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.60197e+01 8.75326e+01 5.97715e+01 4.44433e+01 -6.91890e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66029e+03 -1.34731e+02 -2.84761e+03 1.00363e+02 -6.27142e+03 |
|
Pressure (bar) |
|
-5.06924e+03 |
|
|
|
Step Time |
|
956 956.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.66349e+01 8.76203e+01 5.97449e+01 4.44329e+01 -6.91811e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66016e+03 -1.34409e+02 -2.84901e+03 1.00283e+02 -6.27179e+03 |
|
Pressure (bar) |
|
-5.09945e+03 |
|
|
|
Step Time |
|
957 957.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.61557e+01 8.75939e+01 5.97488e+01 4.44198e+01 -6.91894e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66029e+03 -1.34206e+02 -2.84926e+03 1.00327e+02 -6.27242e+03 |
|
Pressure (bar) |
|
-5.06414e+03 |
|
|
|
Step Time |
|
958 958.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.71557e+01 8.77369e+01 5.97184e+01 4.44120e+01 -6.91783e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66012e+03 -1.33900e+02 -2.85075e+03 1.00226e+02 -6.27244e+03 |
|
Pressure (bar) |
|
-5.10782e+03 |
|
|
|
Step Time |
|
959 959.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.64090e+01 8.76830e+01 5.97281e+01 4.43966e+01 -6.91905e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66030e+03 -1.33684e+02 -2.85085e+03 1.00295e+02 -6.27324e+03 |
|
Pressure (bar) |
|
-5.05676e+03 |
|
|
|
Step Time |
|
960 960.00000 |
|
|
|
Step Time |
|
961 961.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.63336e+01 8.76207e+01 5.97086e+01 4.43937e+01 -6.91826e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66018e+03 -1.33544e+02 -2.85167e+03 1.00227e+02 -6.27402e+03 |
|
Pressure (bar) |
|
-5.08564e+03 |
|
|
|
Step Time |
|
962 962.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.66603e+01 8.77712e+01 5.97024e+01 4.43701e+01 -6.91909e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66030e+03 -1.33092e+02 -2.85269e+03 1.00252e+02 -6.27425e+03 |
|
Pressure (bar) |
|
-5.05177e+03 |
|
|
|
Step Time |
|
963 963.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.67132e+01 8.77119e+01 5.96765e+01 4.43679e+01 -6.91796e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66013e+03 -1.32930e+02 -2.85374e+03 1.00161e+02 -6.27509e+03 |
|
Pressure (bar) |
|
-5.09383e+03 |
|
|
|
Step Time |
|
964 964.00000 |
|
|
|
Step Time |
|
965 965.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.62694e+01 8.76758e+01 5.96785e+01 4.43571e+01 -6.91858e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66022e+03 -1.32758e+02 -2.85398e+03 1.00190e+02 -6.27571e+03 |
|
Pressure (bar) |
|
-5.06709e+03 |
|
|
|
Step Time |
|
966 966.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.71108e+01 8.78100e+01 5.96462e+01 4.43427e+01 -6.91771e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66008e+03 -1.32339e+02 -2.85571e+03 1.00100e+02 -6.27604e+03 |
|
Pressure (bar) |
|
-5.09990e+03 |
|
|
|
Step Time |
|
967 967.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.64046e+01 8.77407e+01 5.96523e+01 4.43301e+01 -6.91862e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66022e+03 -1.32153e+02 -2.85586e+03 1.00147e+02 -6.27687e+03 |
|
Pressure (bar) |
|
-5.06140e+03 |
|
|
|
Step Time |
|
968 968.00000 |
|
|
|
Step Time |
|
969 969.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.65684e+01 8.77421e+01 5.96341e+01 4.43246e+01 -6.91801e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66013e+03 -1.31972e+02 -2.85671e+03 1.00092e+02 -6.27737e+03 |
|
Pressure (bar) |
|
-5.08353e+03 |
|
|
|
Step Time |
|
970 970.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.65328e+01 8.77959e+01 5.96309e+01 4.43084e+01 -6.91863e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66022e+03 -1.31666e+02 -2.85737e+03 1.00112e+02 -6.27779e+03 |
|
Pressure (bar) |
|
-5.05737e+03 |
|
|
|
Step Time |
|
971 971.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.68588e+01 8.78138e+01 5.96076e+01 4.43032e+01 -6.91778e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66009e+03 -1.31462e+02 -2.85841e+03 1.00038e+02 -6.27826e+03 |
|
Pressure (bar) |
|
-5.08945e+03 |
|
|
|
Step Time |
|
972 972.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.67432e+01 8.78709e+01 5.96113e+01 4.42871e+01 -6.91870e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66022e+03 -1.31187e+02 -2.85882e+03 1.00082e+02 -6.27856e+03 |
|
Pressure (bar) |
|
-5.05155e+03 |
|
|
|
Step Time |
|
973 973.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.73538e+01 8.79218e+01 5.95818e+01 4.42833e+01 -6.91748e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66004e+03 -1.30973e+02 -2.86007e+03 9.99834e+01 -6.27887e+03 |
|
Pressure (bar) |
|
-5.09838e+03 |
|
|
|
Step Time |
|
974 974.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.71369e+01 8.79873e+01 5.95936e+01 4.42659e+01 -6.91885e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66024e+03 -1.30705e+02 -2.86025e+03 1.00057e+02 -6.27907e+03 |
|
Pressure (bar) |
|
-5.04322e+03 |
|
|
|
Step Time |
|
975 975.00000 |
|
|
|
Step Time |
|
976 976.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.66134e+01 8.78263e+01 5.95730e+01 4.42644e+01 -6.91798e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66011e+03 -1.30600e+02 -2.86099e+03 9.99873e+01 -6.28036e+03 |
|
Pressure (bar) |
|
-5.07403e+03 |
|
|
|
Step Time |
|
977 977.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.75033e+01 8.81275e+01 5.95363e+01 4.42103e+01 -6.91876e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66022e+03 -1.29443e+02 -2.86419e+03 9.99601e+01 -6.28143e+03 |
|
Pressure (bar) |
|
-5.03829e+03 |
|
|
|
Step Time |
|
978 978.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.70766e+01 8.79595e+01 5.95084e+01 4.42095e+01 -6.91750e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66003e+03 -1.29312e+02 -2.86519e+03 9.98629e+01 -6.28283e+03 |
|
Pressure (bar) |
|
-5.08356e+03 |
|
|
|
Step Time |
|
979 979.00000 |
|
|
|
Step Time |
|
980 980.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.68207e+01 8.79698e+01 5.95098e+01 4.41963e+01 -6.91820e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66013e+03 -1.29083e+02 -2.86556e+03 9.98919e+01 -6.28330e+03 |
|
Pressure (bar) |
|
-5.05373e+03 |
|
|
|
Step Time |
|
981 981.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.74304e+01 8.80430e+01 5.94830e+01 4.41891e+01 -6.91726e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65999e+03 -1.28820e+02 -2.86681e+03 9.98117e+01 -6.28358e+03 |
|
Pressure (bar) |
|
-5.08941e+03 |
|
|
|
Step Time |
|
982 982.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.70135e+01 8.80434e+01 5.94899e+01 4.41744e+01 -6.91828e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66014e+03 -1.28589e+02 -2.86703e+03 9.98621e+01 -6.28409e+03 |
|
Pressure (bar) |
|
-5.04693e+03 |
|
|
|
Step Time |
|
983 983.00000 |
|
|
|
Step Time |
|
984 984.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.69298e+01 8.79868e+01 5.94725e+01 4.41713e+01 -6.91762e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66004e+03 -1.28461e+02 -2.86774e+03 9.98079e+01 -6.28479e+03 |
|
Pressure (bar) |
|
-5.07114e+03 |
|
|
|
Step Time |
|
985 985.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.72111e+01 8.81240e+01 5.94582e+01 4.41428e+01 -6.91828e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66013e+03 -1.27876e+02 -2.86922e+03 9.98103e+01 -6.28540e+03 |
|
Pressure (bar) |
|
-5.04257e+03 |
|
|
|
Step Time |
|
986 986.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.72299e+01 8.80690e+01 5.94349e+01 4.41400e+01 -6.91731e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65998e+03 -1.27722e+02 -2.87014e+03 9.97356e+01 -6.28616e+03 |
|
Pressure (bar) |
|
-5.07786e+03 |
|
|
|
Step Time |
|
987 987.00000 |
|
|
|
Step Time |
|
988 988.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.69563e+01 8.80612e+01 5.94352e+01 4.41293e+01 -6.91784e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66006e+03 -1.27534e+02 -2.87047e+03 9.97555e+01 -6.28664e+03 |
|
Pressure (bar) |
|
-5.05547e+03 |
|
|
|
Step Time |
|
989 989.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.75120e+01 8.81426e+01 5.94075e+01 4.41170e+01 -6.91709e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65995e+03 -1.27181e+02 -2.87189e+03 9.96839e+01 -6.28707e+03 |
|
Pressure (bar) |
|
-5.08219e+03 |
|
|
|
Step Time |
|
990 990.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.70648e+01 8.81168e+01 5.94114e+01 4.41049e+01 -6.91786e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66006e+03 -1.26985e+02 -2.87213e+03 9.97183e+01 -6.28767e+03 |
|
Pressure (bar) |
|
-5.04984e+03 |
|
|
|
Step Time |
|
991 991.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.79502e+01 8.82437e+01 5.93802e+01 4.40951e+01 -6.91683e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65990e+03 -1.26655e+02 -2.87362e+03 9.96306e+01 -6.28779e+03 |
|
Pressure (bar) |
|
-5.08925e+03 |
|
|
|
Step Time |
|
992 992.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.72528e+01 8.81911e+01 5.93898e+01 4.40810e+01 -6.91795e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66007e+03 -1.26445e+02 -2.87373e+03 9.96860e+01 -6.28855e+03 |
|
Pressure (bar) |
|
-5.04242e+03 |
|
|
|
Step Time |
|
993 993.00000 |
|
|
|
Step Time |
|
994 994.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.72868e+01 8.81560e+01 5.93704e+01 4.40772e+01 -6.91722e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65996e+03 -1.26296e+02 -2.87452e+03 9.96280e+01 -6.28917e+03 |
|
Pressure (bar) |
|
-5.06882e+03 |
|
|
|
Step Time |
|
995 995.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.74427e+01 8.82635e+01 5.93659e+01 4.40562e+01 -6.91798e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66006e+03 -1.25889e+02 -2.87539e+03 9.96492e+01 -6.28949e+03 |
|
Pressure (bar) |
|
-5.03722e+03 |
|
|
|
Step Time |
|
996 996.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.76123e+01 8.82356e+01 5.93404e+01 4.40528e+01 -6.91694e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65991e+03 -1.25719e+02 -2.87640e+03 9.95702e+01 -6.29013e+03 |
|
Pressure (bar) |
|
-5.07573e+03 |
|
|
|
Step Time |
|
997 997.00000 |
|
|
|
Step Time |
|
998 998.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.72070e+01 8.82024e+01 5.93426e+01 4.40429e+01 -6.91751e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65999e+03 -1.25555e+02 -2.87662e+03 9.95941e+01 -6.29070e+03 |
|
Pressure (bar) |
|
-5.05126e+03 |
|
|
|
Step Time |
|
999 999.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.79689e+01 8.83283e+01 5.93073e+01 4.40248e+01 -6.91669e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65987e+03 -1.25064e+02 -2.87849e+03 9.95094e+01 -6.29120e+03 |
|
Pressure (bar) |
|
-5.08046e+03 |
|
|
|
Step Time |
|
1000 1000.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.73192e+01 8.82639e+01 5.93133e+01 4.40132e+01 -6.91752e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65999e+03 -1.24886e+02 -2.87863e+03 9.95484e+01 -6.29196e+03 |
|
Pressure (bar) |
|
-5.04503e+03 |
|
|
|
Step Time |
|
1001 1001.00000 |
|
|
|
Step Time |
|
1002 1002.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.75273e+01 8.82790e+01 5.92943e+01 4.40062e+01 -6.91696e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65990e+03 -1.24681e+02 -2.87951e+03 9.94986e+01 -6.29241e+03 |
|
Pressure (bar) |
|
-5.06528e+03 |
|
|
|
Step Time |
|
1003 1003.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.74174e+01 8.83119e+01 5.92924e+01 4.39918e+01 -6.91753e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65998e+03 -1.24410e+02 -2.88005e+03 9.95159e+01 -6.29284e+03 |
|
Pressure (bar) |
|
-5.04082e+03 |
|
|
|
Step Time |
|
1004 1004.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.77836e+01 8.83439e+01 5.92686e+01 4.39851e+01 -6.91673e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65986e+03 -1.24185e+02 -2.88110e+03 9.94505e+01 -6.29324e+03 |
|
Pressure (bar) |
|
-5.07014e+03 |
|
|
|
Step Time |
|
1005 1005.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.75716e+01 8.83740e+01 5.92724e+01 4.39703e+01 -6.91758e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65999e+03 -1.23931e+02 -2.88146e+03 9.94865e+01 -6.29362e+03 |
|
Pressure (bar) |
|
-5.03484e+03 |
|
|
|
Step Time |
|
1006 1006.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.82067e+01 8.84384e+01 5.92428e+01 4.39648e+01 -6.91646e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65982e+03 -1.23698e+02 -2.88269e+03 9.94004e+01 -6.29387e+03 |
|
Pressure (bar) |
|
-5.07805e+03 |
|
|
|
Step Time |
|
1007 1007.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.78545e+01 8.84670e+01 5.92540e+01 4.39487e+01 -6.91770e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.66000e+03 -1.23444e+02 -2.88286e+03 9.94613e+01 -6.29423e+03 |
|
Pressure (bar) |
|
-5.02700e+03 |
|
|
|
Step Time |
|
1008 1008.00000 |
|
|
|
Step Time |
|
1009 1009.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.75798e+01 8.83621e+01 5.92339e+01 4.39464e+01 -6.91690e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65988e+03 -1.23330e+02 -2.88358e+03 9.94014e+01 -6.29518e+03 |
|
Pressure (bar) |
|
-5.05565e+03 |
|
|
|
Step Time |
|
1010 1010.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.81361e+01 8.85759e+01 5.92118e+01 4.39067e+01 -6.91767e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65999e+03 -1.22503e+02 -2.88567e+03 9.93958e+01 -6.29585e+03 |
|
Pressure (bar) |
|
-5.02137e+03 |
|
|
|
Step Time |
|
1011 1011.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.79458e+01 8.84643e+01 5.91845e+01 4.39048e+01 -6.91652e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65982e+03 -1.22366e+02 -2.88663e+03 9.93132e+01 -6.29691e+03 |
|
Pressure (bar) |
|
-5.06315e+03 |
|
|
|
Step Time |
|
1012 1012.00000 |
|
|
|
Step Time |
|
1013 1013.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.76810e+01 8.84671e+01 5.91860e+01 4.38926e+01 -6.91715e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65991e+03 -1.22151e+02 -2.88696e+03 9.93367e+01 -6.29738e+03 |
|
Pressure (bar) |
|
-5.03597e+03 |
|
|
|
Step Time |
|
1014 1014.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.82551e+01 8.85393e+01 5.91584e+01 4.38835e+01 -6.91628e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65978e+03 -1.21864e+02 -2.88822e+03 9.92649e+01 -6.29768e+03 |
|
Pressure (bar) |
|
-5.06853e+03 |
|
|
|
Step Time |
|
1015 1015.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.78275e+01 8.85301e+01 5.91650e+01 4.38699e+01 -6.91722e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65991e+03 -1.21643e+02 -2.88844e+03 9.93062e+01 -6.29821e+03 |
|
Pressure (bar) |
|
-5.02961e+03 |
|
|
|
Step Time |
|
1016 1016.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.87653e+01 8.86513e+01 5.91320e+01 4.38630e+01 -6.91599e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65973e+03 -1.21367e+02 -2.88983e+03 9.92154e+01 -6.29821e+03 |
|
Pressure (bar) |
|
-5.07701e+03 |
|
|
|
Step Time |
|
1017 1017.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.81074e+01 8.86246e+01 5.91459e+01 4.38473e+01 -6.91735e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65993e+03 -1.21133e+02 -2.88987e+03 9.92808e+01 -6.29884e+03 |
|
Pressure (bar) |
|
-5.02079e+03 |
|
|
|
Step Time |
|
1018 1018.00000 |
|
|
|
Step Time |
|
1019 1019.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.79455e+01 8.85386e+01 5.91240e+01 4.38447e+01 -6.91648e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65980e+03 -1.21006e+02 -2.89066e+03 9.92180e+01 -6.29971e+03 |
|
Pressure (bar) |
|
-5.05233e+03 |
|
|
|
Step Time |
|
1020 1020.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.83866e+01 8.87224e+01 5.91171e+01 4.38174e+01 -6.91739e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65992e+03 -1.20462e+02 -2.89183e+03 9.92382e+01 -6.29985e+03 |
|
Pressure (bar) |
|
-5.01406e+03 |
|
|
|
Step Time |
|
1021 1021.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.83222e+01 8.86308e+01 5.90877e+01 4.38153e+01 -6.91614e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65974e+03 -1.20314e+02 -2.89286e+03 9.91519e+01 -6.30082e+03 |
|
Pressure (bar) |
|
-5.06031e+03 |
|
|
|
Step Time |
|
1022 1022.00000 |
|
|
|
Step Time |
|
1023 1023.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.79276e+01 8.86102e+01 5.90913e+01 4.38039e+01 -6.91683e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65984e+03 -1.20123e+02 -2.89309e+03 9.91793e+01 -6.30136e+03 |
|
Pressure (bar) |
|
-5.03065e+03 |
|
|
|
Step Time |
|
1024 1024.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.86913e+01 8.87189e+01 5.90596e+01 4.37924e+01 -6.91588e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65970e+03 -1.19777e+02 -2.89455e+03 9.91012e+01 -6.30158e+03 |
|
Pressure (bar) |
|
-5.06651e+03 |
|
|
|
Step Time |
|
1025 1025.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.80737e+01 8.86756e+01 5.90685e+01 4.37792e+01 -6.91690e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65985e+03 -1.19572e+02 -2.89467e+03 9.91466e+01 -6.30226e+03 |
|
Pressure (bar) |
|
-5.02383e+03 |
|
|
|
Step Time |
|
1026 1026.00000 |
|
|
|
Step Time |
|
1027 1027.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.81616e+01 8.86558e+01 5.90494e+01 4.37747e+01 -6.91624e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65974e+03 -1.19416e+02 -2.89544e+03 9.90963e+01 -6.30278e+03 |
|
Pressure (bar) |
|
-5.04805e+03 |
|
|
|
Step Time |
|
1028 1028.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.82215e+01 8.87377e+01 5.90451e+01 4.37551e+01 -6.91692e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65984e+03 -1.19035e+02 -2.89623e+03 9.91122e+01 -6.30315e+03 |
|
Pressure (bar) |
|
-5.01842e+03 |
|
|
|
Step Time |
|
1029 1029.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.84416e+01 8.87261e+01 5.90201e+01 4.37508e+01 -6.91597e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65970e+03 -1.18858e+02 -2.89719e+03 9.90442e+01 -6.30369e+03 |
|
Pressure (bar) |
|
-5.05375e+03 |
|
|
|
Step Time |
|
1030 1030.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.84608e+01 8.88201e+01 5.90254e+01 4.37330e+01 -6.91701e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65985e+03 -1.18542e+02 -2.89763e+03 9.90849e+01 -6.30381e+03 |
|
Pressure (bar) |
|
-5.01110e+03 |
|
|
|
Step Time |
|
1031 1031.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.89192e+01 8.88294e+01 5.89929e+01 4.37300e+01 -6.91565e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65965e+03 -1.18352e+02 -2.89881e+03 9.89929e+01 -6.30427e+03 |
|
Pressure (bar) |
|
-5.06293e+03 |
|
|
|
Step Time |
|
1032 1032.00000 |
|
|
|
Step Time |
|
1033 1033.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.81498e+01 8.87342e+01 5.89993e+01 4.37200e+01 -6.91641e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65976e+03 -1.18205e+02 -2.89888e+03 9.90256e+01 -6.30514e+03 |
|
Pressure (bar) |
|
-5.02969e+03 |
|
|
|
Step Time |
|
1034 1034.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.95166e+01 8.89823e+01 5.89433e+01 4.36875e+01 -6.91529e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65959e+03 -1.17370e+02 -2.90183e+03 9.89096e+01 -6.30566e+03 |
|
Pressure (bar) |
|
-5.06931e+03 |
|
|
|
Step Time |
|
1035 1035.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.82972e+01 8.88198e+01 5.89550e+01 4.36753e+01 -6.91640e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65975e+03 -1.17204e+02 -2.90179e+03 9.89599e+01 -6.30695e+03 |
|
Pressure (bar) |
|
-5.02118e+03 |
|
|
|
Step Time |
|
1036 1036.00000 |
|
|
|
Step Time |
|
1037 1037.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.87205e+01 8.88706e+01 5.89292e+01 4.36656e+01 -6.91566e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65964e+03 -1.16928e+02 -2.90293e+03 9.88986e+01 -6.30733e+03 |
|
Pressure (bar) |
|
-5.04801e+03 |
|
|
|
Step Time |
|
1038 1038.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.84065e+01 8.88734e+01 5.89336e+01 4.36527e+01 -6.91644e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65975e+03 -1.16705e+02 -2.90321e+03 9.89292e+01 -6.30778e+03 |
|
Pressure (bar) |
|
-5.01531e+03 |
|
|
|
Step Time |
|
1039 1039.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.90974e+01 8.89574e+01 5.89027e+01 4.36445e+01 -6.91540e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65959e+03 -1.16433e+02 -2.90448e+03 9.88522e+01 -6.30797e+03 |
|
Pressure (bar) |
|
-5.05437e+03 |
|
|
|
Step Time |
|
1040 1040.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.86025e+01 8.89484e+01 5.89135e+01 4.36299e+01 -6.91654e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65976e+03 -1.16201e+02 -2.90461e+03 9.89024e+01 -6.30849e+03 |
|
Pressure (bar) |
|
-5.00732e+03 |
|
|
|
Step Time |
|
1041 1041.00000 |
|
|
|
Step Time |
|
1042 1042.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.85391e+01 8.88922e+01 5.88936e+01 4.36264e+01 -6.91580e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65965e+03 -1.16072e+02 -2.90533e+03 9.88502e+01 -6.30916e+03 |
|
Pressure (bar) |
|
-5.03381e+03 |
|
|
|
Step Time |
|
1043 1043.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.88060e+01 8.90291e+01 5.88835e+01 4.35993e+01 -6.91654e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65975e+03 -1.15523e+02 -2.90656e+03 9.88588e+01 -6.30957e+03 |
|
Pressure (bar) |
|
-5.00111e+03 |
|
|
|
Step Time |
|
1044 1044.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.88404e+01 8.89714e+01 5.88567e+01 4.35960e+01 -6.91548e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65960e+03 -1.15371e+02 -2.90748e+03 9.87868e+01 -6.31032e+03 |
|
Pressure (bar) |
|
-5.03990e+03 |
|
|
|
Step Time |
|
1045 1045.00000 |
|
|
|
Step Time |
|
1046 1046.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.85388e+01 8.89611e+01 5.88588e+01 4.35853e+01 -6.91606e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65968e+03 -1.15182e+02 -2.90775e+03 9.88069e+01 -6.31078e+03 |
|
Pressure (bar) |
|
-5.01501e+03 |
|
|
|
Step Time |
|
1047 1047.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.91285e+01 8.90448e+01 5.88283e+01 4.35723e+01 -6.91525e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65955e+03 -1.14828e+02 -2.90914e+03 9.87392e+01 -6.31113e+03 |
|
Pressure (bar) |
|
-5.04462e+03 |
|
|
|
Step Time |
|
1048 1048.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.86485e+01 8.90176e+01 5.88349e+01 4.35601e+01 -6.91610e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65968e+03 -1.14629e+02 -2.90932e+03 9.87734e+01 -6.31171e+03 |
|
Pressure (bar) |
|
-5.00876e+03 |
|
|
|
Step Time |
|
1049 1049.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.95783e+01 8.91465e+01 5.88002e+01 4.35500e+01 -6.91497e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65951e+03 -1.14305e+02 -2.91077e+03 9.86902e+01 -6.31173e+03 |
|
Pressure (bar) |
|
-5.05196e+03 |
|
|
|
Step Time |
|
1050 1050.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.88457e+01 8.90952e+01 5.88134e+01 4.35356e+01 -6.91620e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65969e+03 -1.14089e+02 -2.91081e+03 9.87451e+01 -6.31247e+03 |
|
Pressure (bar) |
|
-5.00031e+03 |
|
|
|
Step Time |
|
1051 1051.00000 |
|
|
|
Step Time |
|
1052 1052.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.88696e+01 8.90529e+01 5.87915e+01 4.35316e+01 -6.91541e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65957e+03 -1.13945e+02 -2.91159e+03 9.86900e+01 -6.31308e+03 |
|
Pressure (bar) |
|
-5.02932e+03 |
|
|
|
Step Time |
|
1053 1053.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.90470e+01 8.91716e+01 5.87888e+01 4.35097e+01 -6.91624e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65969e+03 -1.13522e+02 -2.91240e+03 9.87107e+01 -6.31330e+03 |
|
Pressure (bar) |
|
-4.99371e+03 |
|
|
|
Step Time |
|
1054 1054.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.91993e+01 8.91324e+01 5.87599e+01 4.35061e+01 -6.91510e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65952e+03 -1.13359e+02 -2.91339e+03 9.86356e+01 -6.31395e+03 |
|
Pressure (bar) |
|
-5.03606e+03 |
|
|
|
Step Time |
|
1055 1055.00000 |
|
|
|
Step Time |
|
1056 1056.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.87840e+01 8.91017e+01 5.87637e+01 4.34959e+01 -6.91573e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65961e+03 -1.13189e+02 -2.91358e+03 9.86587e+01 -6.31450e+03 |
|
Pressure (bar) |
|
-5.00896e+03 |
|
|
|
Step Time |
|
1057 1057.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.95468e+01 8.92205e+01 5.87273e+01 4.34788e+01 -6.91484e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65948e+03 -1.12740e+02 -2.91527e+03 9.85821e+01 -6.31484e+03 |
|
Pressure (bar) |
|
-5.04107e+03 |
|
|
|
Step Time |
|
1058 1058.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.88957e+01 8.91629e+01 5.87359e+01 4.34668e+01 -6.91576e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65961e+03 -1.12554e+02 -2.91536e+03 9.86197e+01 -6.31556e+03 |
|
Pressure (bar) |
|
-5.00182e+03 |
|
|
|
Step Time |
|
1059 1059.00000 |
|
|
|
Step Time |
|
1060 1060.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.90830e+01 8.91688e+01 5.87158e+01 4.34604e+01 -6.91514e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65952e+03 -1.12366e+02 -2.91618e+03 9.85735e+01 -6.31597e+03 |
|
Pressure (bar) |
|
-5.02410e+03 |
|
|
|
Step Time |
|
1061 1061.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.90024e+01 8.92135e+01 5.87145e+01 4.34447e+01 -6.91578e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65961e+03 -1.12070e+02 -2.91672e+03 9.85902e+01 -6.31635e+03 |
|
Pressure (bar) |
|
-4.99695e+03 |
|
|
|
Step Time |
|
1062 1062.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.93368e+01 8.92325e+01 5.86888e+01 4.34382e+01 -6.91490e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65948e+03 -1.11864e+02 -2.91770e+03 9.85287e+01 -6.31673e+03 |
|
Pressure (bar) |
|
-5.02919e+03 |
|
|
|
Step Time |
|
1063 1063.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.91705e+01 8.92800e+01 5.86945e+01 4.34226e+01 -6.91585e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65961e+03 -1.11591e+02 -2.91804e+03 9.85633e+01 -6.31702e+03 |
|
Pressure (bar) |
|
-4.98982e+03 |
|
|
|
Step Time |
|
1064 1064.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.97581e+01 8.93252e+01 5.86618e+01 4.34173e+01 -6.91460e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65943e+03 -1.11377e+02 -2.91921e+03 9.84822e+01 -6.31728e+03 |
|
Pressure (bar) |
|
-5.03686e+03 |
|
|
|
Step Time |
|
1065 1065.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.94835e+01 8.93805e+01 5.86764e+01 4.34005e+01 -6.91599e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65963e+03 -1.11107e+02 -2.91932e+03 9.85409e+01 -6.31749e+03 |
|
Pressure (bar) |
|
-4.98046e+03 |
|
|
|
Step Time |
|
1066 1066.00000 |
|
|
|
Step Time |
|
1067 1067.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.91258e+01 8.92522e+01 5.86540e+01 4.33982e+01 -6.91510e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65950e+03 -1.11003e+02 -2.92003e+03 9.84837e+01 -6.31853e+03 |
|
Pressure (bar) |
|
-5.01213e+03 |
|
|
|
Step Time |
|
1068 1068.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.98025e+01 8.95099e+01 5.86206e+01 4.33453e+01 -6.91592e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65961e+03 -1.09901e+02 -2.92273e+03 9.84606e+01 -6.31942e+03 |
|
Pressure (bar) |
|
-4.97296e+03 |
|
|
|
Step Time |
|
1069 1069.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.95229e+01 8.93697e+01 5.85901e+01 4.33433e+01 -6.91463e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65942e+03 -1.09774e+02 -2.92368e+03 9.83815e+01 -6.32057e+03 |
|
Pressure (bar) |
|
-5.01916e+03 |
|
|
|
Step Time |
|
1070 1070.00000 |
|
|
|
Step Time |
|
1071 1071.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.92861e+01 8.93849e+01 5.85925e+01 4.33300e+01 -6.91534e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65952e+03 -1.09542e+02 -2.92399e+03 9.84039e+01 -6.32097e+03 |
|
Pressure (bar) |
|
-4.98872e+03 |
|
|
|
Step Time |
|
1072 1072.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.98225e+01 8.94412e+01 5.85635e+01 4.33217e+01 -6.91438e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65937e+03 -1.09286e+02 -2.92515e+03 9.83374e+01 -6.32123e+03 |
|
Pressure (bar) |
|
-5.02429e+03 |
|
|
|
Step Time |
|
1073 1073.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.94460e+01 8.94518e+01 5.85721e+01 4.33071e+01 -6.91543e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65953e+03 -1.09050e+02 -2.92532e+03 9.83772e+01 -6.32166e+03 |
|
Pressure (bar) |
|
-4.98080e+03 |
|
|
|
Step Time |
|
1074 1074.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.03265e+01 8.95496e+01 5.85364e+01 4.33008e+01 -6.91406e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65932e+03 -1.08801e+02 -2.92664e+03 9.82915e+01 -6.32167e+03 |
|
Pressure (bar) |
|
-5.03300e+03 |
|
|
|
Step Time |
|
1075 1075.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.97593e+01 8.95548e+01 5.85536e+01 4.32842e+01 -6.91559e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65955e+03 -1.08554e+02 -2.92662e+03 9.83551e+01 -6.32213e+03 |
|
Pressure (bar) |
|
-4.97070e+03 |
|
|
|
Step Time |
|
1076 1076.00000 |
|
|
|
Step Time |
|
1077 1077.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.95017e+01 8.94411e+01 5.85296e+01 4.32817e+01 -6.91462e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65940e+03 -1.08439e+02 -2.92739e+03 9.82948e+01 -6.32310e+03 |
|
Pressure (bar) |
|
-5.00575e+03 |
|
|
|
Step Time |
|
1078 1078.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.00728e+01 8.96664e+01 5.85187e+01 4.32479e+01 -6.91562e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65954e+03 -1.07775e+02 -2.92877e+03 9.83079e+01 -6.32319e+03 |
|
Pressure (bar) |
|
-4.96280e+03 |
|
|
|
Step Time |
|
1079 1079.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.98808e+01 8.95361e+01 5.84862e+01 4.32460e+01 -6.91422e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65933e+03 -1.07640e+02 -2.92978e+03 9.82247e+01 -6.32429e+03 |
|
Pressure (bar) |
|
-5.01396e+03 |
|
|
|
Step Time |
|
1080 1080.00000 |
|
|
|
Step Time |
|
1081 1081.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.95356e+01 8.95337e+01 5.84906e+01 4.32334e+01 -6.91500e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65945e+03 -1.07430e+02 -2.93000e+03 9.82507e+01 -6.32475e+03 |
|
Pressure (bar) |
|
-4.98086e+03 |
|
|
|
Step Time |
|
1082 1082.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.02319e+01 8.96180e+01 5.84586e+01 4.32236e+01 -6.91395e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65929e+03 -1.07139e+02 -2.93128e+03 9.81800e+01 -6.32491e+03 |
|
Pressure (bar) |
|
-5.02007e+03 |
|
|
|
Step Time |
|
1083 1083.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.96985e+01 8.96032e+01 5.84692e+01 4.32093e+01 -6.91510e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65946e+03 -1.06918e+02 -2.93137e+03 9.82229e+01 -6.32545e+03 |
|
Pressure (bar) |
|
-4.97243e+03 |
|
|
|
Step Time |
|
1084 1084.00000 |
|
|
|
Step Time |
|
1085 1085.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.97105e+01 8.95610e+01 5.84490e+01 4.32053e+01 -6.91436e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65935e+03 -1.06783e+02 -2.93208e+03 9.81764e+01 -6.32602e+03 |
|
Pressure (bar) |
|
-4.99939e+03 |
|
|
|
Step Time |
|
1086 1086.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.98712e+01 8.96757e+01 5.84412e+01 4.31804e+01 -6.91511e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65945e+03 -1.06303e+02 -2.93305e+03 9.81852e+01 -6.32637e+03 |
|
Pressure (bar) |
|
-4.96633e+03 |
|
|
|
Step Time |
|
1087 1087.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.99869e+01 8.96327e+01 5.84143e+01 4.31765e+01 -6.91405e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65929e+03 -1.06146e+02 -2.93397e+03 9.81209e+01 -6.32699e+03 |
|
Pressure (bar) |
|
-5.00552e+03 |
|
|
|
Step Time |
|
1088 1088.00000 |
|
|
|
Step Time |
|
1089 1089.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.96783e+01 8.96217e+01 5.84164e+01 4.31660e+01 -6.91463e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65938e+03 -1.05969e+02 -2.93419e+03 9.81380e+01 -6.32743e+03 |
|
Pressure (bar) |
|
-4.98052e+03 |
|
|
|
Step Time |
|
1090 1090.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.02595e+01 8.97040e+01 5.83840e+01 4.31508e+01 -6.91380e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65925e+03 -1.05582e+02 -2.93562e+03 9.80734e+01 -6.32780e+03 |
|
Pressure (bar) |
|
-5.00961e+03 |
|
|
|
Step Time |
|
1091 1091.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.97746e+01 8.96771e+01 5.83904e+01 4.31387e+01 -6.91466e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65938e+03 -1.05392e+02 -2.93576e+03 9.81032e+01 -6.32835e+03 |
|
Pressure (bar) |
|
-4.97360e+03 |
|
|
|
Step Time |
|
1092 1092.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.06743e+01 8.97988e+01 5.83546e+01 4.31269e+01 -6.91351e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65921e+03 -1.05050e+02 -2.93721e+03 9.80264e+01 -6.32840e+03 |
|
Pressure (bar) |
|
-5.01646e+03 |
|
|
|
Step Time |
|
1093 1093.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.99401e+01 8.97497e+01 5.83675e+01 4.31127e+01 -6.91476e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65939e+03 -1.04842e+02 -2.93721e+03 9.80736e+01 -6.32911e+03 |
|
Pressure (bar) |
|
-4.96458e+03 |
|
|
|
Step Time |
|
1094 1094.00000 |
|
|
|
Step Time |
|
1095 1095.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.00230e+01 8.97179e+01 5.83456e+01 4.31082e+01 -6.91396e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65927e+03 -1.04693e+02 -2.93798e+03 9.80237e+01 -6.32964e+03 |
|
Pressure (bar) |
|
-4.99368e+03 |
|
|
|
Step Time |
|
1096 1096.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.01133e+01 8.98194e+01 5.83435e+01 4.30872e+01 -6.91480e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65939e+03 -1.04304e+02 -2.93866e+03 9.80419e+01 -6.32986e+03 |
|
Pressure (bar) |
|
-4.95766e+03 |
|
|
|
Step Time |
|
1097 1097.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.03279e+01 8.97909e+01 5.83146e+01 4.30831e+01 -6.91365e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65922e+03 -1.04137e+02 -2.93963e+03 9.79743e+01 -6.33041e+03 |
|
Pressure (bar) |
|
-4.99981e+03 |
|
|
|
Step Time |
|
1098 1098.00000 |
|
|
|
Step Time |
|
1099 1099.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
8.99208e+01 8.97629e+01 5.83184e+01 4.30731e+01 -6.91429e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65931e+03 -1.03975e+02 -2.93979e+03 9.79942e+01 -6.33091e+03 |
|
Pressure (bar) |
|
-4.97260e+03 |
|
|
|
Step Time |
|
1100 1100.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.06543e+01 8.98758e+01 5.82797e+01 4.30532e+01 -6.91338e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65917e+03 -1.03486e+02 -2.94152e+03 9.79207e+01 -6.33130e+03 |
|
Pressure (bar) |
|
-5.00448e+03 |
|
|
|
Step Time |
|
1101 1101.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.00216e+01 8.98234e+01 5.82879e+01 4.30414e+01 -6.91431e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65930e+03 -1.03308e+02 -2.94159e+03 9.79537e+01 -6.33198e+03 |
|
Pressure (bar) |
|
-4.96508e+03 |
|
|
|
Step Time |
|
1102 1102.00000 |
|
|
|
Step Time |
|
1103 1103.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.02306e+01 8.98332e+01 5.82673e+01 4.30340e+01 -6.91369e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65921e+03 -1.03111e+02 -2.94240e+03 9.79107e+01 -6.33236e+03 |
|
Pressure (bar) |
|
-4.98717e+03 |
|
|
|
Step Time |
|
1104 1104.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.01133e+01 8.98710e+01 5.82663e+01 4.30188e+01 -6.91432e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65930e+03 -1.02836e+02 -2.94286e+03 9.79245e+01 -6.33272e+03 |
|
Pressure (bar) |
|
-4.95985e+03 |
|
|
|
Step Time |
|
1105 1105.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.04650e+01 8.98921e+01 5.82402e+01 4.30115e+01 -6.91344e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65917e+03 -1.02623e+02 -2.94383e+03 9.78683e+01 -6.33306e+03 |
|
Pressure (bar) |
|
-4.99214e+03 |
|
|
|
Step Time |
|
1106 1106.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.02579e+01 8.99328e+01 5.82457e+01 4.29961e+01 -6.91439e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65931e+03 -1.02364e+02 -2.94410e+03 9.78981e+01 -6.33336e+03 |
|
Pressure (bar) |
|
-4.95278e+03 |
|
|
|
Step Time |
|
1107 1107.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.08508e+01 8.99771e+01 5.82130e+01 4.29900e+01 -6.91314e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65912e+03 -1.02145e+02 -2.94526e+03 9.78247e+01 -6.33358e+03 |
|
Pressure (bar) |
|
-4.99983e+03 |
|
|
|
Step Time |
|
1108 1108.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.05247e+01 9.00244e+01 5.82268e+01 4.29732e+01 -6.91453e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65932e+03 -1.01886e+02 -2.94533e+03 9.78760e+01 -6.33383e+03 |
|
Pressure (bar) |
|
-4.94325e+03 |
|
|
|
Step Time |
|
1109 1109.00000 |
|
|
|
Step Time |
|
1110 1110.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.02683e+01 8.99153e+01 5.82048e+01 4.29706e+01 -6.91364e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65919e+03 -1.01780e+02 -2.94602e+03 9.78239e+01 -6.33472e+03 |
|
Pressure (bar) |
|
-4.97485e+03 |
|
|
|
Step Time |
|
1111 1111.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.08060e+01 9.01403e+01 5.81759e+01 4.29223e+01 -6.91448e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65930e+03 -1.00816e+02 -2.94824e+03 9.78060e+01 -6.33542e+03 |
|
Pressure (bar) |
|
-4.93471e+03 |
|
|
|
Step Time |
|
1112 1112.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.06195e+01 9.00177e+01 5.81459e+01 4.29200e+01 -6.91320e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65911e+03 -1.00688e+02 -2.94915e+03 9.77347e+01 -6.33643e+03 |
|
Pressure (bar) |
|
-4.98112e+03 |
|
|
|
Step Time |
|
1113 1113.00000 |
|
|
|
Step Time |
|
1114 1114.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.03842e+01 9.00344e+01 5.81480e+01 4.29067e+01 -6.91391e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65922e+03 -1.00463e+02 -2.94944e+03 9.77535e+01 -6.33680e+03 |
|
Pressure (bar) |
|
-4.95067e+03 |
|
|
|
Step Time |
|
1115 1115.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.08937e+01 9.00838e+01 5.81189e+01 4.28978e+01 -6.91295e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65907e+03 -1.00208e+02 -2.95055e+03 9.76930e+01 -6.33706e+03 |
|
Pressure (bar) |
|
-4.98593e+03 |
|
|
|
Step Time |
|
1116 1116.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.05249e+01 9.00972e+01 5.81269e+01 4.28833e+01 -6.91399e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65922e+03 -9.99777e+01 -2.95070e+03 9.77266e+01 -6.33746e+03 |
|
Pressure (bar) |
|
-4.94252e+03 |
|
|
|
Step Time |
|
1117 1117.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.13472e+01 9.01812e+01 5.80914e+01 4.28762e+01 -6.91262e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65902e+03 -9.97307e+01 -2.95197e+03 9.76487e+01 -6.33749e+03 |
|
Pressure (bar) |
|
-4.99403e+03 |
|
|
|
Step Time |
|
1118 1118.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.07960e+01 9.01920e+01 5.81077e+01 4.28597e+01 -6.91415e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65924e+03 -9.94899e+01 -2.95193e+03 9.77042e+01 -6.33792e+03 |
|
Pressure (bar) |
|
-4.93204e+03 |
|
|
|
Step Time |
|
1119 1119.00000 |
|
|
|
Step Time |
|
1120 1120.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.06062e+01 9.00906e+01 5.80840e+01 4.28569e+01 -6.91318e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65910e+03 -9.93754e+01 -2.95267e+03 9.76497e+01 -6.33877e+03 |
|
Pressure (bar) |
|
-4.96681e+03 |
|
|
|
Step Time |
|
1121 1121.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.10775e+01 9.02970e+01 5.80722e+01 4.28227e+01 -6.91418e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65924e+03 -9.87289e+01 -2.95396e+03 9.76573e+01 -6.33891e+03 |
|
Pressure (bar) |
|
-4.92347e+03 |
|
|
|
Step Time |
|
1122 1122.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.09535e+01 9.01790e+01 5.80401e+01 4.28205e+01 -6.91278e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65903e+03 -9.85962e+01 -2.95493e+03 9.75828e+01 -6.33990e+03 |
|
Pressure (bar) |
|
-4.97428e+03 |
|
|
|
Step Time |
|
1123 1123.00000 |
|
|
|
Step Time |
|
1124 1124.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.06284e+01 9.01813e+01 5.80441e+01 4.28078e+01 -6.91356e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65914e+03 -9.83908e+01 -2.95513e+03 9.76048e+01 -6.34031e+03 |
|
Pressure (bar) |
|
-4.94154e+03 |
|
|
|
Step Time |
|
1125 1125.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.12701e+01 9.02529e+01 5.80121e+01 4.27975e+01 -6.91251e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65899e+03 -9.81057e+01 -2.95636e+03 9.75399e+01 -6.34049e+03 |
|
Pressure (bar) |
|
-4.98002e+03 |
|
|
|
Step Time |
|
1126 1126.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.07734e+01 9.02472e+01 5.80220e+01 4.27831e+01 -6.91365e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65915e+03 -9.78894e+01 -2.95642e+03 9.75776e+01 -6.34098e+03 |
|
Pressure (bar) |
|
-4.93291e+03 |
|
|
|
Step Time |
|
1127 1127.00000 |
|
|
|
Step Time |
|
1128 1128.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.08034e+01 9.02076e+01 5.80021e+01 4.27788e+01 -6.91291e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65904e+03 -9.77576e+01 -2.95710e+03 9.75347e+01 -6.34149e+03 |
|
Pressure (bar) |
|
-4.95942e+03 |
|
|
|
Step Time |
|
1129 1129.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.09302e+01 9.03166e+01 5.79930e+01 4.27531e+01 -6.91366e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65915e+03 -9.72802e+01 -2.95804e+03 9.75391e+01 -6.34185e+03 |
|
Pressure (bar) |
|
-4.92648e+03 |
|
|
|
Step Time |
|
1130 1130.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.10574e+01 9.02747e+01 5.79664e+01 4.27489e+01 -6.91261e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65899e+03 -9.71280e+01 -2.95891e+03 9.74815e+01 -6.34242e+03 |
|
Pressure (bar) |
|
-4.96516e+03 |
|
|
|
Step Time |
|
1131 1131.00000 |
|
|
|
Step Time |
|
1132 1132.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.07746e+01 9.02697e+01 5.79681e+01 4.27383e+01 -6.91318e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65907e+03 -9.69527e+01 -2.95912e+03 9.74954e+01 -6.34281e+03 |
|
Pressure (bar) |
|
-4.94014e+03 |
|
|
|
Step Time |
|
1133 1133.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.13019e+01 9.03396e+01 5.79360e+01 4.27230e+01 -6.91236e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65895e+03 -9.65842e+01 -2.96046e+03 9.74362e+01 -6.34317e+03 |
|
Pressure (bar) |
|
-4.96870e+03 |
|
|
|
Step Time |
|
1134 1134.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.08623e+01 9.03229e+01 5.79418e+01 4.27108e+01 -6.91321e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65907e+03 -9.63966e+01 -2.96058e+03 9.74612e+01 -6.34366e+03 |
|
Pressure (bar) |
|
-4.93306e+03 |
|
|
|
Step Time |
|
1135 1135.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.16714e+01 9.04249e+01 5.79064e+01 4.26988e+01 -6.91208e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65890e+03 -9.60697e+01 -2.96195e+03 9.73910e+01 -6.34374e+03 |
|
Pressure (bar) |
|
-4.97499e+03 |
|
|
|
Step Time |
|
1136 1136.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.10104e+01 9.03918e+01 5.79184e+01 4.26846e+01 -6.91331e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65908e+03 -9.58658e+01 -2.96194e+03 9.74318e+01 -6.34436e+03 |
|
Pressure (bar) |
|
-4.92374e+03 |
|
|
|
Step Time |
|
1137 1137.00000 |
|
|
|
Step Time |
|
1138 1138.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.10960e+01 9.03598e+01 5.78969e+01 4.26799e+01 -6.91251e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65896e+03 -9.57226e+01 -2.96267e+03 9.73867e+01 -6.34485e+03 |
|
Pressure (bar) |
|
-4.95259e+03 |
|
|
|
Step Time |
|
1139 1139.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.11671e+01 9.04589e+01 5.78932e+01 4.26580e+01 -6.91335e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65908e+03 -9.53299e+01 -2.96334e+03 9.73994e+01 -6.34509e+03 |
|
Pressure (bar) |
|
-4.91677e+03 |
|
|
|
Step Time |
|
1140 1140.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.13710e+01 9.04267e+01 5.78648e+01 4.26535e+01 -6.91221e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65891e+03 -9.51693e+01 -2.96427e+03 9.73384e+01 -6.34560e+03 |
|
Pressure (bar) |
|
-4.95891e+03 |
|
|
|
Step Time |
|
1141 1141.00000 |
|
|
|
Step Time |
|
1142 1142.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.10084e+01 9.04088e+01 5.78679e+01 4.26433e+01 -6.91284e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65900e+03 -9.50085e+01 -2.96441e+03 9.73553e+01 -6.34605e+03 |
|
Pressure (bar) |
|
-4.93185e+03 |
|
|
|
Step Time |
|
1143 1143.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.16599e+01 9.05032e+01 5.78306e+01 4.26241e+01 -6.91194e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65887e+03 -9.45619e+01 -2.96598e+03 9.72883e+01 -6.34642e+03 |
|
Pressure (bar) |
|
-4.96286e+03 |
|
|
|
Step Time |
|
1144 1144.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.11006e+01 9.04669e+01 5.78381e+01 4.26122e+01 -6.91286e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65900e+03 -9.43854e+01 -2.96604e+03 9.73161e+01 -6.34700e+03 |
|
Pressure (bar) |
|
-4.92409e+03 |
|
|
|
Step Time |
|
1145 1145.00000 |
|
|
|
Step Time |
|
1146 1146.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.12867e+01 9.04711e+01 5.78180e+01 4.26049e+01 -6.91225e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65891e+03 -9.42023e+01 -2.96680e+03 9.72774e+01 -6.34736e+03 |
|
Pressure (bar) |
|
-4.94578e+03 |
|
|
|
Step Time |
|
1147 1147.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.11858e+01 9.05137e+01 5.78156e+01 4.25889e+01 -6.91288e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65900e+03 -9.39213e+01 -2.96726e+03 9.72871e+01 -6.34770e+03 |
|
Pressure (bar) |
|
-4.91837e+03 |
|
|
|
Step Time |
|
1148 1148.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.14984e+01 9.05257e+01 5.77902e+01 4.25816e+01 -6.91200e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65887e+03 -9.37216e+01 -2.96817e+03 9.72365e+01 -6.34804e+03 |
|
Pressure (bar) |
|
-4.94995e+03 |
|
|
|
Step Time |
|
1149 1149.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.13179e+01 9.05732e+01 5.77943e+01 4.25656e+01 -6.91294e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65900e+03 -9.34612e+01 -2.96843e+03 9.72606e+01 -6.34830e+03 |
|
Pressure (bar) |
|
-4.91093e+03 |
|
|
|
Step Time |
|
1150 1150.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.18396e+01 9.06013e+01 5.77623e+01 4.25593e+01 -6.91170e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65882e+03 -9.32550e+01 -2.96952e+03 9.71938e+01 -6.34855e+03 |
|
Pressure (bar) |
|
-4.95716e+03 |
|
|
|
Step Time |
|
1151 1151.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.15577e+01 9.06597e+01 5.77746e+01 4.25422e+01 -6.91308e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65902e+03 -9.29981e+01 -2.96959e+03 9.72373e+01 -6.34875e+03 |
|
Pressure (bar) |
|
-4.90104e+03 |
|
|
|
Step Time |
|
1152 1152.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.24382e+01 9.07225e+01 5.77338e+01 4.25379e+01 -6.91132e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65876e+03 -9.27949e+01 -2.97090e+03 9.71491e+01 -6.34878e+03 |
|
Pressure (bar) |
|
-4.96828e+03 |
|
|
|
Step Time |
|
1153 1153.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.20411e+01 9.08027e+01 5.77574e+01 4.25188e+01 -6.91333e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65905e+03 -9.25308e+01 -2.97070e+03 9.72197e+01 -6.34886e+03 |
|
Pressure (bar) |
|
-4.88772e+03 |
|
|
|
Step Time |
|
1154 1154.00000 |
|
|
|
Step Time |
|
1155 1155.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.14182e+01 9.05900e+01 5.77287e+01 4.25170e+01 -6.91207e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65886e+03 -9.24366e+01 -2.97151e+03 9.71556e+01 -6.35031e+03 |
|
Pressure (bar) |
|
-4.93242e+03 |
|
|
|
Step Time |
|
1156 1156.00000 |
|
|
|
Step Time |
|
1157 1157.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.15090e+01 9.06874e+01 5.77144e+01 4.24889e+01 -6.91271e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65895e+03 -9.19243e+01 -2.97257e+03 9.71504e+01 -6.35080e+03 |
|
Pressure (bar) |
|
-4.90272e+03 |
|
|
|
Step Time |
|
1158 1158.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.16350e+01 9.06532e+01 5.76903e+01 4.24842e+01 -6.91177e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65881e+03 -9.17757e+01 -2.97337e+03 9.71003e+01 -6.35130e+03 |
|
Pressure (bar) |
|
-4.93662e+03 |
|
|
|
Step Time |
|
1159 1159.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.16914e+01 9.07605e+01 5.76907e+01 4.24632e+01 -6.91278e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65895e+03 -9.14240e+01 -2.97384e+03 9.71210e+01 -6.35141e+03 |
|
Pressure (bar) |
|
-4.89471e+03 |
|
|
|
Step Time |
|
1160 1160.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.19642e+01 9.07275e+01 5.76591e+01 4.24591e+01 -6.91144e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65876e+03 -9.12616e+01 -2.97485e+03 9.70539e+01 -6.35192e+03 |
|
Pressure (bar) |
|
-4.94442e+03 |
|
|
|
Step Time |
|
1161 1161.00000 |
|
|
|
Step Time |
|
1162 1162.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.14778e+01 9.06931e+01 5.76640e+01 4.24486e+01 -6.91219e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65886e+03 -9.11082e+01 -2.97492e+03 9.70745e+01 -6.35245e+03 |
|
Pressure (bar) |
|
-4.91258e+03 |
|
|
|
Step Time |
|
1163 1163.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.23188e+01 9.08176e+01 5.76212e+01 4.24267e+01 -6.91114e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65871e+03 -9.06096e+01 -2.97668e+03 9.69997e+01 -6.35273e+03 |
|
Pressure (bar) |
|
-4.94934e+03 |
|
|
|
Step Time |
|
1164 1164.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.15799e+01 9.07581e+01 5.76310e+01 4.24141e+01 -6.91223e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65886e+03 -9.04384e+01 -2.97665e+03 9.70323e+01 -6.35345e+03 |
|
Pressure (bar) |
|
-4.90359e+03 |
|
|
|
Step Time |
|
1165 1165.00000 |
|
|
|
Step Time |
|
1166 1166.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.18155e+01 9.07646e+01 5.76087e+01 4.24065e+01 -6.91151e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65876e+03 -9.02478e+01 -2.97746e+03 9.69899e+01 -6.35379e+03 |
|
Pressure (bar) |
|
-4.92924e+03 |
|
|
|
Step Time |
|
1167 1167.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.16757e+01 9.08086e+01 5.76086e+01 4.23906e+01 -6.91226e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65886e+03 -8.99857e+01 -2.97782e+03 9.70042e+01 -6.35409e+03 |
|
Pressure (bar) |
|
-4.89714e+03 |
|
|
|
Step Time |
|
1168 1168.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.20643e+01 9.08246e+01 5.75807e+01 4.23835e+01 -6.91124e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65871e+03 -8.97839e+01 -2.97879e+03 9.69492e+01 -6.35439e+03 |
|
Pressure (bar) |
|
-4.93441e+03 |
|
|
|
Step Time |
|
1169 1169.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.18343e+01 9.08759e+01 5.75875e+01 4.23670e+01 -6.91236e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65887e+03 -8.95322e+01 -2.97895e+03 9.69788e+01 -6.35463e+03 |
|
Pressure (bar) |
|
-4.88847e+03 |
|
|
|
Step Time |
|
1170 1170.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.24809e+01 9.09129e+01 5.75522e+01 4.23613e+01 -6.91090e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65866e+03 -8.93288e+01 -2.98011e+03 9.69066e+01 -6.35480e+03 |
|
Pressure (bar) |
|
-4.94325e+03 |
|
|
|
Step Time |
|
1171 1171.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.21408e+01 9.09795e+01 5.75682e+01 4.23433e+01 -6.91254e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65889e+03 -8.90756e+01 -2.98006e+03 9.69576e+01 -6.35496e+03 |
|
Pressure (bar) |
|
-4.87706e+03 |
|
|
|
Step Time |
|
1172 1172.00000 |
|
|
|
Step Time |
|
1173 1173.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.18149e+01 9.08429e+01 5.75443e+01 4.23409e+01 -6.91150e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65874e+03 -8.89782e+01 -2.98077e+03 9.69061e+01 -6.35595e+03 |
|
Pressure (bar) |
|
-4.91398e+03 |
|
|
|
Step Time |
|
1174 1174.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.24677e+01 9.11134e+01 5.75096e+01 4.22848e+01 -6.91249e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65887e+03 -8.79475e+01 -2.98301e+03 9.68817e+01 -6.35649e+03 |
|
Pressure (bar) |
|
-4.86748e+03 |
|
|
|
Step Time |
|
1175 1175.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.21856e+01 9.09517e+01 5.74770e+01 4.22829e+01 -6.91099e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65865e+03 -8.78321e+01 -2.98396e+03 9.68111e+01 -6.35765e+03 |
|
Pressure (bar) |
|
-4.92113e+03 |
|
|
|
Step Time |
|
1176 1176.00000 |
|
|
|
Step Time |
|
1177 1177.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.19504e+01 9.09806e+01 5.74794e+01 4.22683e+01 -6.91183e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65877e+03 -8.76055e+01 -2.98418e+03 9.68289e+01 -6.35797e+03 |
|
Pressure (bar) |
|
-4.88581e+03 |
|
|
|
Step Time |
|
1178 1178.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.24699e+01 9.10174e+01 5.74490e+01 4.22600e+01 -6.91072e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65861e+03 -8.73807e+01 -2.98525e+03 9.67711e+01 -6.35818e+03 |
|
Pressure (bar) |
|
-4.92685e+03 |
|
|
|
Step Time |
|
1179 1179.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.21128e+01 9.10507e+01 5.74581e+01 4.22441e+01 -6.91194e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65879e+03 -8.71509e+01 -2.98532e+03 9.68040e+01 -6.35849e+03 |
|
Pressure (bar) |
|
-4.87676e+03 |
|
|
|
Step Time |
|
1180 1180.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.29505e+01 9.11170e+01 5.74205e+01 4.22380e+01 -6.91036e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65855e+03 -8.69328e+01 -2.98656e+03 9.67282e+01 -6.35850e+03 |
|
Pressure (bar) |
|
-4.93626e+03 |
|
|
|
Step Time |
|
1181 1181.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.24369e+01 9.11602e+01 5.74388e+01 4.22200e+01 -6.91215e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65881e+03 -8.66936e+01 -2.98641e+03 9.67822e+01 -6.35879e+03 |
|
Pressure (bar) |
|
-4.86467e+03 |
|
|
|
Step Time |
|
1182 1182.00000 |
|
|
|
Step Time |
|
1183 1183.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.21352e+01 9.10211e+01 5.74134e+01 4.22176e+01 -6.91102e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65864e+03 -8.65927e+01 -2.98716e+03 9.67294e+01 -6.35979e+03 |
|
Pressure (bar) |
|
-4.90473e+03 |
|
|
|
Step Time |
|
1184 1184.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.27731e+01 9.12854e+01 5.73949e+01 4.21750e+01 -6.91218e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65880e+03 -8.58425e+01 -2.98860e+03 9.67271e+01 -6.35980e+03 |
|
Pressure (bar) |
|
-4.85455e+03 |
|
|
|
Step Time |
|
1185 1185.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.25026e+01 9.11160e+01 5.73605e+01 4.21733e+01 -6.91056e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65857e+03 -8.57258e+01 -2.98960e+03 9.66539e+01 -6.36100e+03 |
|
Pressure (bar) |
|
-4.91315e+03 |
|
|
|
Step Time |
|
1186 1186.00000 |
|
|
|
Step Time |
|
1187 1187.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.22010e+01 9.11372e+01 5.73646e+01 4.21591e+01 -6.91147e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65870e+03 -8.55139e+01 -2.98975e+03 9.66741e+01 -6.36134e+03 |
|
Pressure (bar) |
|
-4.87496e+03 |
|
|
|
Step Time |
|
1188 1188.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.28234e+01 9.11876e+01 5.73324e+01 4.21506e+01 -6.91026e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65852e+03 -8.52776e+01 -2.99088e+03 9.66129e+01 -6.36148e+03 |
|
Pressure (bar) |
|
-4.91971e+03 |
|
|
|
Step Time |
|
1189 1189.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.23740e+01 9.12109e+01 5.73431e+01 4.21347e+01 -6.91160e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65871e+03 -8.50576e+01 -2.99088e+03 9.66490e+01 -6.36185e+03 |
|
Pressure (bar) |
|
-4.86501e+03 |
|
|
|
Step Time |
|
1190 1190.00000 |
|
|
|
Step Time |
|
1191 1191.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.23241e+01 9.11431e+01 5.73224e+01 4.21311e+01 -6.91074e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65859e+03 -8.49466e+01 -2.99153e+03 9.66075e+01 -6.36245e+03 |
|
Pressure (bar) |
|
-4.89589e+03 |
|
|
|
Step Time |
|
1192 1192.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.25693e+01 9.12975e+01 5.73054e+01 4.20966e+01 -6.91161e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65870e+03 -8.43463e+01 -2.99272e+03 9.66012e+01 -6.36281e+03 |
|
Pressure (bar) |
|
-4.85700e+03 |
|
|
|
Step Time |
|
1193 1193.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.25915e+01 9.12167e+01 5.72776e+01 4.20932e+01 -6.91037e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65852e+03 -8.42170e+01 -2.99358e+03 9.65445e+01 -6.36351e+03 |
|
Pressure (bar) |
|
-4.90193e+03 |
|
|
|
Step Time |
|
1194 1194.00000 |
|
|
|
Step Time |
|
1195 1195.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.23359e+01 9.12286e+01 5.72787e+01 4.20808e+01 -6.91105e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65862e+03 -8.40285e+01 -2.99378e+03 9.65570e+01 -6.36385e+03 |
|
Pressure (bar) |
|
-4.87306e+03 |
|
|
|
Step Time |
|
1196 1196.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.28232e+01 9.12748e+01 5.72491e+01 4.20693e+01 -6.91012e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65848e+03 -8.37579e+01 -2.99487e+03 9.65046e+01 -6.36410e+03 |
|
Pressure (bar) |
|
-4.90636e+03 |
|
|
|
Step Time |
|
1197 1197.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.24336e+01 9.12841e+01 5.72549e+01 4.20554e+01 -6.91112e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65862e+03 -8.35606e+01 -2.99495e+03 9.65280e+01 -6.36449e+03 |
|
Pressure (bar) |
|
-4.86520e+03 |
|
|
|
Step Time |
|
1198 1198.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.31908e+01 9.13554e+01 5.72202e+01 4.20462e+01 -6.90981e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65843e+03 -8.33080e+01 -2.99616e+03 9.64634e+01 -6.36454e+03 |
|
Pressure (bar) |
|
-4.91399e+03 |
|
|
|
Step Time |
|
1199 1199.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.26174e+01 9.13620e+01 5.72329e+01 4.20302e+01 -6.91127e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65864e+03 -8.30981e+01 -2.99609e+03 9.65023e+01 -6.36499e+03 |
|
Pressure (bar) |
|
-4.85463e+03 |
|
|
|
Step Time |
|
1200 1200.00000 |
|
|
|
Step Time |
|
1201 1201.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.25897e+01 9.12935e+01 5.72108e+01 4.20266e+01 -6.91034e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65850e+03 -8.29831e+01 -2.99678e+03 9.64591e+01 -6.36560e+03 |
|
Pressure (bar) |
|
-4.88810e+03 |
|
|
|
Step Time |
|
1202 1202.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.28197e+01 9.14468e+01 5.72001e+01 4.19965e+01 -6.91131e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65864e+03 -8.24807e+01 -2.99766e+03 9.64616e+01 -6.36577e+03 |
|
Pressure (bar) |
|
-4.84607e+03 |
|
|
|
Step Time |
|
1203 1203.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.28716e+01 9.13648e+01 5.71707e+01 4.19933e+01 -6.90997e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65844e+03 -8.23493e+01 -2.99857e+03 9.64024e+01 -6.36647e+03 |
|
Pressure (bar) |
|
-4.89478e+03 |
|
|
|
Step Time |
|
1204 1204.00000 |
|
|
|
Step Time |
|
1205 1205.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.25578e+01 9.13691e+01 5.71731e+01 4.19812e+01 -6.91071e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65855e+03 -8.21725e+01 -2.99871e+03 9.64171e+01 -6.36685e+03 |
|
Pressure (bar) |
|
-4.86362e+03 |
|
|
|
Step Time |
|
1206 1206.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.31322e+01 9.14284e+01 5.71411e+01 4.19686e+01 -6.90971e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65840e+03 -8.18826e+01 -2.99989e+03 9.63614e+01 -6.36705e+03 |
|
Pressure (bar) |
|
-4.89996e+03 |
|
|
|
Step Time |
|
1207 1207.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.26606e+01 9.14273e+01 5.71483e+01 4.19547e+01 -6.91079e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65856e+03 -8.16938e+01 -2.99991e+03 9.63873e+01 -6.36750e+03 |
|
Pressure (bar) |
|
-4.85522e+03 |
|
|
|
Step Time |
|
1208 1208.00000 |
|
|
|
Step Time |
|
1209 1209.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.27546e+01 9.14014e+01 5.71294e+01 4.19496e+01 -6.91008e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65845e+03 -8.15633e+01 -3.00055e+03 9.63517e+01 -6.36789e+03 |
|
Pressure (bar) |
|
-4.88072e+03 |
|
|
|
Step Time |
|
1210 1210.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.27763e+01 9.14867e+01 5.71201e+01 4.19261e+01 -6.91081e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65855e+03 -8.11768e+01 -3.00124e+03 9.63521e+01 -6.36822e+03 |
|
Pressure (bar) |
|
-4.84899e+03 |
|
|
|
Step Time |
|
1211 1211.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.29632e+01 9.14575e+01 5.70952e+01 4.19209e+01 -6.90979e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65840e+03 -8.10286e+01 -3.00205e+03 9.63045e+01 -6.36865e+03 |
|
Pressure (bar) |
|
-4.88576e+03 |
|
|
|
Step Time |
|
1212 1212.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.29486e+01 9.15587e+01 5.70968e+01 4.19009e+01 -6.91090e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65856e+03 -8.07243e+01 -3.00237e+03 9.63244e+01 -6.36874e+03 |
|
Pressure (bar) |
|
-4.84037e+03 |
|
|
|
Step Time |
|
1213 1213.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.32989e+01 9.15304e+01 5.70645e+01 4.18965e+01 -6.90945e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65835e+03 -8.05658e+01 -3.00339e+03 9.62611e+01 -6.36916e+03 |
|
Pressure (bar) |
|
-4.89415e+03 |
|
|
|
Step Time |
|
1214 1214.00000 |
|
|
|
Step Time |
|
1215 1215.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.27613e+01 9.14923e+01 5.70696e+01 4.18860e+01 -6.91027e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65846e+03 -8.04280e+01 -3.00340e+03 9.62794e+01 -6.36972e+03 |
|
Pressure (bar) |
|
-4.86002e+03 |
|
|
|
Step Time |
|
1216 1216.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.36669e+01 9.16257e+01 5.70219e+01 4.18601e+01 -6.90912e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65829e+03 -7.98917e+01 -3.00527e+03 9.62034e+01 -6.36999e+03 |
|
Pressure (bar) |
|
-4.89946e+03 |
|
|
|
Step Time |
|
1217 1217.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.28598e+01 9.15620e+01 5.70319e+01 4.18473e+01 -6.91031e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65846e+03 -7.97361e+01 -3.00517e+03 9.62328e+01 -6.37074e+03 |
|
Pressure (bar) |
|
-4.85026e+03 |
|
|
|
Step Time |
|
1218 1218.00000 |
|
|
|
Step Time |
|
1219 1219.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.31298e+01 9.15705e+01 5.70086e+01 4.18390e+01 -6.90953e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65835e+03 -7.95456e+01 -3.00599e+03 9.61923e+01 -6.37105e+03 |
|
Pressure (bar) |
|
-4.87792e+03 |
|
|
|
Step Time |
|
1220 1220.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.29479e+01 9.16121e+01 5.70090e+01 4.18235e+01 -6.91036e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65846e+03 -7.93143e+01 -3.00624e+03 9.62053e+01 -6.37133e+03 |
|
Pressure (bar) |
|
-4.84334e+03 |
|
|
|
Step Time |
|
1221 1221.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.33809e+01 9.16292e+01 5.69802e+01 4.18159e+01 -6.90925e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65830e+03 -7.91180e+01 -3.00721e+03 9.61531e+01 -6.37158e+03 |
|
Pressure (bar) |
|
-4.88378e+03 |
|
|
|
Step Time |
|
1222 1222.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.31012e+01 9.16802e+01 5.69872e+01 4.17994e+01 -6.91047e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65847e+03 -7.88901e+01 -3.00729e+03 9.61798e+01 -6.37181e+03 |
|
Pressure (bar) |
|
-4.83428e+03 |
|
|
|
Step Time |
|
1223 1223.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.38014e+01 9.17168e+01 5.69512e+01 4.17935e+01 -6.90890e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65824e+03 -7.86957e+01 -3.00845e+03 9.61115e+01 -6.37193e+03 |
|
Pressure (bar) |
|
-4.89311e+03 |
|
|
|
Step Time |
|
1224 1224.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.34015e+01 9.17851e+01 5.69673e+01 4.17752e+01 -6.91067e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65850e+03 -7.84635e+01 -3.00831e+03 9.61579e+01 -6.37209e+03 |
|
Pressure (bar) |
|
-4.82202e+03 |
|
|
|
Step Time |
|
1225 1225.00000 |
|
|
|
Step Time |
|
1226 1226.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.31007e+01 9.16452e+01 5.69430e+01 4.17728e+01 -6.90956e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65833e+03 -7.83718e+01 -3.00902e+03 9.61102e+01 -6.37306e+03 |
|
Pressure (bar) |
|
-4.86201e+03 |
|
|
|
Step Time |
|
1227 1227.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.37279e+01 9.19182e+01 5.69111e+01 4.17195e+01 -6.91066e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65848e+03 -7.74813e+01 -3.01085e+03 9.60884e+01 -6.37336e+03 |
|
Pressure (bar) |
|
-4.81136e+03 |
|
|
|
Step Time |
|
1228 1228.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.34524e+01 9.17461e+01 5.68781e+01 4.17177e+01 -6.90905e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65825e+03 -7.73745e+01 -3.01180e+03 9.60227e+01 -6.37452e+03 |
|
Pressure (bar) |
|
-4.86952e+03 |
|
|
|
Step Time |
|
1229 1229.00000 |
|
|
|
Step Time |
|
1230 1230.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.32081e+01 9.17805e+01 5.68803e+01 4.17027e+01 -6.90996e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65838e+03 -7.71632e+01 -3.01197e+03 9.60385e+01 -6.37481e+03 |
|
Pressure (bar) |
|
-4.83178e+03 |
|
|
|
Step Time |
|
1231 1231.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.37325e+01 9.18098e+01 5.68496e+01 4.16947e+01 -6.90876e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65820e+03 -7.69571e+01 -3.01300e+03 9.59832e+01 -6.37500e+03 |
|
Pressure (bar) |
|
-4.87597e+03 |
|
|
|
Step Time |
|
1232 1232.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.33702e+01 9.18525e+01 5.68583e+01 4.16783e+01 -6.91009e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65839e+03 -7.67423e+01 -3.01300e+03 9.60131e+01 -6.37527e+03 |
|
Pressure (bar) |
|
-4.82221e+03 |
|
|
|
Step Time |
|
1233 1233.00000 |
|
|
|
Step Time |
|
1234 1234.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.33047e+01 9.17808e+01 5.68385e+01 4.16749e+01 -6.90924e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65827e+03 -7.66436e+01 -3.01362e+03 9.59762e+01 -6.37586e+03 |
|
Pressure (bar) |
|
-4.85273e+03 |
|
|
|
Step Time |
|
1235 1235.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.35666e+01 9.19473e+01 5.68105e+01 4.16315e+01 -6.91006e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65838e+03 -7.59322e+01 -3.01511e+03 9.59545e+01 -6.37642e+03 |
|
Pressure (bar) |
|
-4.81412e+03 |
|
|
|
Step Time |
|
1236 1236.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.35623e+01 9.18604e+01 5.67839e+01 4.16281e+01 -6.90884e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65820e+03 -7.58155e+01 -3.01592e+03 9.59034e+01 -6.37711e+03 |
|
Pressure (bar) |
|
-4.85834e+03 |
|
|
|
Step Time |
|
1237 1237.00000 |
|
|
|
Step Time |
|
1238 1238.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.33521e+01 9.18830e+01 5.67832e+01 4.16149e+01 -6.90951e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65830e+03 -7.56257e+01 -3.01613e+03 9.59124e+01 -6.37742e+03 |
|
Pressure (bar) |
|
-4.82992e+03 |
|
|
|
Step Time |
|
1239 1239.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.37637e+01 9.19124e+01 5.67555e+01 4.16045e+01 -6.90859e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65816e+03 -7.53984e+01 -3.01711e+03 9.58655e+01 -6.37767e+03 |
|
Pressure (bar) |
|
-4.86273e+03 |
|
|
|
Step Time |
|
1240 1240.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.34436e+01 9.19370e+01 5.67595e+01 4.15901e+01 -6.90958e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65830e+03 -7.52038e+01 -3.01720e+03 9.58841e+01 -6.37800e+03 |
|
Pressure (bar) |
|
-4.82212e+03 |
|
|
|
Step Time |
|
1241 1241.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.40838e+01 9.19835e+01 5.67266e+01 4.15815e+01 -6.90829e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65811e+03 -7.49855e+01 -3.01830e+03 9.58265e+01 -6.37810e+03 |
|
Pressure (bar) |
|
-4.86998e+03 |
|
|
|
Step Time |
|
1242 1242.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.36164e+01 9.20131e+01 5.67373e+01 4.15652e+01 -6.90972e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65832e+03 -7.47827e+01 -3.01823e+03 9.58592e+01 -6.37845e+03 |
|
Pressure (bar) |
|
-4.81178e+03 |
|
|
|
Step Time |
|
1243 1243.00000 |
|
|
|
Step Time |
|
1244 1244.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.35667e+01 9.19396e+01 5.67163e+01 4.15617e+01 -6.90881e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65818e+03 -7.46808e+01 -3.01888e+03 9.58203e+01 -6.37904e+03 |
|
Pressure (bar) |
|
-4.84477e+03 |
|
|
|
Step Time |
|
1245 1245.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.38137e+01 9.21025e+01 5.66978e+01 4.15260e+01 -6.90974e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65831e+03 -7.41166e+01 -3.01995e+03 9.58117e+01 -6.37934e+03 |
|
Pressure (bar) |
|
-4.80342e+03 |
|
|
|
Step Time |
|
1246 1246.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.38277e+01 9.20119e+01 5.66697e+01 4.15227e+01 -6.90843e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65812e+03 -7.39991e+01 -3.02080e+03 9.57588e+01 -6.38004e+03 |
|
Pressure (bar) |
|
-4.85134e+03 |
|
|
|
Step Time |
|
1247 1247.00000 |
|
|
|
Step Time |
|
1248 1248.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.35710e+01 9.20291e+01 5.66703e+01 4.15098e+01 -6.90916e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65822e+03 -7.38220e+01 -3.02096e+03 9.57695e+01 -6.38036e+03 |
|
Pressure (bar) |
|
-4.82070e+03 |
|
|
|
Step Time |
|
1249 1249.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.40518e+01 9.20679e+01 5.66406e+01 4.14987e+01 -6.90817e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65808e+03 -7.35828e+01 -3.02199e+03 9.57205e+01 -6.38058e+03 |
|
Pressure (bar) |
|
-4.85611e+03 |
|
|
|
Step Time |
|
1250 1250.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.36675e+01 9.20857e+01 5.66460e+01 4.14844e+01 -6.90924e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65823e+03 -7.33976e+01 -3.02203e+03 9.57415e+01 -6.38094e+03 |
|
Pressure (bar) |
|
-4.81224e+03 |
|
|
|
Step Time |
|
1251 1251.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.44116e+01 9.21454e+01 5.66113e+01 4.14755e+01 -6.90785e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65802e+03 -7.31740e+01 -3.02319e+03 9.56809e+01 -6.38097e+03 |
|
Pressure (bar) |
|
-4.86381e+03 |
|
|
|
Step Time |
|
1252 1252.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.38559e+01 9.21666e+01 5.66236e+01 4.14590e+01 -6.90941e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65825e+03 -7.29781e+01 -3.02305e+03 9.57167e+01 -6.38136e+03 |
|
Pressure (bar) |
|
-4.80082e+03 |
|
|
|
Step Time |
|
1253 1253.00000 |
|
|
|
Step Time |
|
1254 1254.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.38057e+01 9.20872e+01 5.66015e+01 4.14555e+01 -6.90842e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65810e+03 -7.28760e+01 -3.02372e+03 9.56758e+01 -6.38199e+03 |
|
Pressure (bar) |
|
-4.83651e+03 |
|
|
|
Step Time |
|
1255 1255.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.40681e+01 9.22575e+01 5.65872e+01 4.14224e+01 -6.90945e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65825e+03 -7.23713e+01 -3.02462e+03 9.56741e+01 -6.38213e+03 |
|
Pressure (bar) |
|
-4.79226e+03 |
|
|
|
Step Time |
|
1256 1256.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.40821e+01 9.21587e+01 5.65575e+01 4.14193e+01 -6.90803e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65804e+03 -7.22552e+01 -3.02550e+03 9.56185e+01 -6.38287e+03 |
|
Pressure (bar) |
|
-4.84414e+03 |
|
|
|
Step Time |
|
1257 1257.00000 |
|
|
|
Step Time |
|
1258 1258.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.37837e+01 9.21721e+01 5.65591e+01 4.14065e+01 -6.90882e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65815e+03 -7.20857e+01 -3.02562e+03 9.56307e+01 -6.38321e+03 |
|
Pressure (bar) |
|
-4.81100e+03 |
|
|
|
Step Time |
|
1259 1259.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.43301e+01 9.22186e+01 5.65279e+01 4.13950e+01 -6.90776e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65799e+03 -7.18418e+01 -3.02669e+03 9.55799e+01 -6.38339e+03 |
|
Pressure (bar) |
|
-4.84970e+03 |
|
|
|
Step Time |
|
1260 1260.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.38887e+01 9.22322e+01 5.65345e+01 4.13805e+01 -6.90892e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65816e+03 -7.16623e+01 -3.02668e+03 9.56029e+01 -6.38378e+03 |
|
Pressure (bar) |
|
-4.80197e+03 |
|
|
|
Step Time |
|
1261 1261.00000 |
|
|
|
Step Time |
|
1262 1262.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.39555e+01 9.21955e+01 5.65157e+01 4.13758e+01 -6.90817e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65805e+03 -7.15509e+01 -3.02728e+03 9.55700e+01 -6.38418e+03 |
|
Pressure (bar) |
|
-4.82881e+03 |
|
|
|
Step Time |
|
1263 1263.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.40114e+01 9.22971e+01 5.65021e+01 4.13484e+01 -6.90894e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65816e+03 -7.11409e+01 -3.02804e+03 9.55648e+01 -6.38452e+03 |
|
Pressure (bar) |
|
-4.79486e+03 |
|
|
|
Step Time |
|
1264 1264.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.41591e+01 9.22530e+01 5.64772e+01 4.13436e+01 -6.90786e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65800e+03 -7.10135e+01 -3.02882e+03 9.55213e+01 -6.38498e+03 |
|
Pressure (bar) |
|
-4.83415e+03 |
|
|
|
Step Time |
|
1265 1265.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.41946e+01 9.23741e+01 5.64770e+01 4.13220e+01 -6.90904e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65816e+03 -7.07133e+01 -3.02911e+03 9.55366e+01 -6.38500e+03 |
|
Pressure (bar) |
|
-4.78596e+03 |
|
|
|
Step Time |
|
1266 1266.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.44826e+01 9.23231e+01 5.64445e+01 4.13180e+01 -6.90750e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65794e+03 -7.05762e+01 -3.03011e+03 9.54780e+01 -6.38549e+03 |
|
Pressure (bar) |
|
-4.84294e+03 |
|
|
|
Step Time |
|
1267 1267.00000 |
|
|
|
Step Time |
|
1268 1268.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.39733e+01 9.22974e+01 5.64492e+01 4.13070e+01 -6.90837e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65806e+03 -7.04441e+01 -3.03009e+03 9.54940e+01 -6.38599e+03 |
|
Pressure (bar) |
|
-4.80705e+03 |
|
|
|
Step Time |
|
1269 1269.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.48174e+01 9.24070e+01 5.64062e+01 4.12861e+01 -6.90719e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65789e+03 -7.00428e+01 -3.03164e+03 9.54291e+01 -6.38613e+03 |
|
Pressure (bar) |
|
-4.84959e+03 |
|
|
|
Step Time |
|
1270 1270.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.40671e+01 9.23639e+01 5.64157e+01 4.12728e+01 -6.90845e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65807e+03 -6.98943e+01 -3.03150e+03 9.54557e+01 -6.38680e+03 |
|
Pressure (bar) |
|
-4.79745e+03 |
|
|
|
Step Time |
|
1271 1271.00000 |
|
|
|
Step Time |
|
1272 1272.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.42897e+01 9.23565e+01 5.63934e+01 4.12658e+01 -6.90763e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65795e+03 -6.97427e+01 -3.03224e+03 9.54188e+01 -6.38711e+03 |
|
Pressure (bar) |
|
-4.82700e+03 |
|
|
|
Step Time |
|
1273 1273.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.41630e+01 9.24172e+01 5.63917e+01 4.12484e+01 -6.90851e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65807e+03 -6.95040e+01 -3.03250e+03 9.54286e+01 -6.38734e+03 |
|
Pressure (bar) |
|
-4.79037e+03 |
|
|
|
Step Time |
|
1274 1274.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.45259e+01 9.24121e+01 5.63635e+01 4.12418e+01 -6.90734e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65790e+03 -6.93440e+01 -3.03340e+03 9.53806e+01 -6.38764e+03 |
|
Pressure (bar) |
|
-4.83340e+03 |
|
|
|
Step Time |
|
1275 1275.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.43301e+01 9.24904e+01 5.63692e+01 4.12240e+01 -6.90864e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65809e+03 -6.91186e+01 -3.03346e+03 9.54040e+01 -6.38776e+03 |
|
Pressure (bar) |
|
-4.78119e+03 |
|
|
|
Step Time |
|
1276 1276.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.49277e+01 9.24946e+01 5.63336e+01 4.12190e+01 -6.90698e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65784e+03 -6.89567e+01 -3.03457e+03 9.53416e+01 -6.38797e+03 |
|
Pressure (bar) |
|
-4.84372e+03 |
|
|
|
Step Time |
|
1277 1277.00000 |
|
|
|
Step Time |
|
1278 1278.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.41797e+01 9.24242e+01 5.63402e+01 4.12088e+01 -6.90793e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65798e+03 -6.88459e+01 -3.03448e+03 9.53603e+01 -6.38870e+03 |
|
Pressure (bar) |
|
-4.80416e+03 |
|
|
|
Step Time |
|
1279 1279.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.54346e+01 9.26402e+01 5.62611e+01 4.11563e+01 -6.90652e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65777e+03 -6.79358e+01 -3.03745e+03 9.52529e+01 -6.38931e+03 |
|
Pressure (bar) |
|
-4.84992e+03 |
|
|
|
Step Time |
|
1280 1280.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.43041e+01 9.25262e+01 5.62728e+01 4.11437e+01 -6.90790e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65796e+03 -6.78092e+01 -3.03722e+03 9.52819e+01 -6.39037e+03 |
|
Pressure (bar) |
|
-4.79261e+03 |
|
|
|
Step Time |
|
1281 1281.00000 |
|
|
|
Step Time |
|
1282 1282.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.47249e+01 9.25595e+01 5.62439e+01 4.11316e+01 -6.90700e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65783e+03 -6.75779e+01 -3.03819e+03 9.52374e+01 -6.39061e+03 |
|
Pressure (bar) |
|
-4.82446e+03 |
|
|
|
Step Time |
|
1283 1283.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.43797e+01 9.25780e+01 5.62475e+01 4.11179e+01 -6.90797e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65797e+03 -6.74084e+01 -3.03825e+03 9.52536e+01 -6.39095e+03 |
|
Pressure (bar) |
|
-4.78479e+03 |
|
|
|
Step Time |
|
1284 1284.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.50275e+01 9.26279e+01 5.62141e+01 4.11080e+01 -6.90669e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65778e+03 -6.71930e+01 -3.03934e+03 9.52001e+01 -6.39104e+03 |
|
Pressure (bar) |
|
-4.83186e+03 |
|
|
|
Step Time |
|
1285 1285.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.45262e+01 9.26496e+01 5.62238e+01 4.10924e+01 -6.90811e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65798e+03 -6.70139e+01 -3.03923e+03 9.52286e+01 -6.39142e+03 |
|
Pressure (bar) |
|
-4.77485e+03 |
|
|
|
Step Time |
|
1286 1286.00000 |
|
|
|
Step Time |
|
1287 1287.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.45308e+01 9.25881e+01 5.62031e+01 4.10884e+01 -6.90721e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65785e+03 -6.69151e+01 -3.03986e+03 9.51930e+01 -6.39193e+03 |
|
Pressure (bar) |
|
-4.80727e+03 |
|
|
|
Step Time |
|
1288 1288.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.46956e+01 9.27304e+01 5.61875e+01 4.10567e+01 -6.90815e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65798e+03 -6.64630e+01 -3.04068e+03 9.51877e+01 -6.39217e+03 |
|
Pressure (bar) |
|
-4.76700e+03 |
|
|
|
Step Time |
|
1289 1289.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.47684e+01 9.26534e+01 5.61599e+01 4.10530e+01 -6.90685e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65779e+03 -6.63506e+01 -3.04150e+03 9.51400e+01 -6.39278e+03 |
|
Pressure (bar) |
|
-4.81411e+03 |
|
|
|
Step Time |
|
1290 1290.00000 |
|
|
|
Step Time |
|
1291 1291.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.45030e+01 9.26683e+01 5.61603e+01 4.10408e+01 -6.90757e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65789e+03 -6.61956e+01 -3.04162e+03 9.51491e+01 -6.39310e+03 |
|
Pressure (bar) |
|
-4.78430e+03 |
|
|
|
Step Time |
|
1292 1292.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.49799e+01 9.27078e+01 5.61298e+01 4.10284e+01 -6.90660e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65775e+03 -6.59600e+01 -3.04264e+03 9.51030e+01 -6.39331e+03 |
|
Pressure (bar) |
|
-4.81920e+03 |
|
|
|
Step Time |
|
1293 1293.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.45857e+01 9.27227e+01 5.61346e+01 4.10145e+01 -6.90765e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65790e+03 -6.57957e+01 -3.04265e+03 9.51213e+01 -6.39367e+03 |
|
Pressure (bar) |
|
-4.77638e+03 |
|
|
|
Step Time |
|
1294 1294.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.53147e+01 9.27818e+01 5.60997e+01 4.10048e+01 -6.90628e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65770e+03 -6.55803e+01 -3.04378e+03 9.50659e+01 -6.39370e+03 |
|
Pressure (bar) |
|
-4.82709e+03 |
|
|
|
Step Time |
|
1295 1295.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.47486e+01 9.27992e+01 5.61110e+01 4.09888e+01 -6.90782e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65792e+03 -6.54052e+01 -3.04362e+03 9.50968e+01 -6.39411e+03 |
|
Pressure (bar) |
|
-4.76553e+03 |
|
|
|
Step Time |
|
1296 1296.00000 |
|
|
|
Step Time |
|
1297 1297.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.47437e+01 9.27304e+01 5.60892e+01 4.09850e+01 -6.90684e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65778e+03 -6.53079e+01 -3.04428e+03 9.50600e+01 -6.39466e+03 |
|
Pressure (bar) |
|
-4.80057e+03 |
|
|
|
Step Time |
|
1298 1298.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.49345e+01 9.28836e+01 5.60756e+01 4.09540e+01 -6.90787e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65792e+03 -6.48781e+01 -3.04500e+03 9.50584e+01 -6.39480e+03 |
|
Pressure (bar) |
|
-4.75729e+03 |
|
|
|
Step Time |
|
1299 1299.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.49977e+01 9.27963e+01 5.60466e+01 4.09505e+01 -6.90648e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65772e+03 -6.47680e+01 -3.04586e+03 9.50085e+01 -6.39546e+03 |
|
Pressure (bar) |
|
-4.80823e+03 |
|
|
|
Step Time |
|
1300 1300.00000 |
|
|
|
Step Time |
|
1301 1301.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.47011e+01 9.28094e+01 5.60478e+01 4.09382e+01 -6.90726e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65783e+03 -6.46168e+01 -3.04595e+03 9.50191e+01 -6.39578e+03 |
|
Pressure (bar) |
|
-4.77610e+03 |
|
|
|
Step Time |
|
1302 1302.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.52291e+01 9.28542e+01 5.60161e+01 4.09259e+01 -6.90621e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65767e+03 -6.43832e+01 -3.04700e+03 9.49719e+01 -6.39596e+03 |
|
Pressure (bar) |
|
-4.81385e+03 |
|
|
|
Step Time |
|
1303 1303.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.47924e+01 9.28674e+01 5.60219e+01 4.09118e+01 -6.90735e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65783e+03 -6.42218e+01 -3.04697e+03 9.49922e+01 -6.39634e+03 |
|
Pressure (bar) |
|
-4.76765e+03 |
|
|
|
Step Time |
|
1304 1304.00000 |
|
|
|
Step Time |
|
1305 1305.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.48766e+01 9.28356e+01 5.60033e+01 4.09067e+01 -6.90661e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65773e+03 -6.41166e+01 -3.04755e+03 9.49622e+01 -6.39671e+03 |
|
Pressure (bar) |
|
-4.79434e+03 |
|
|
|
Step Time |
|
1306 1306.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.49015e+01 9.29296e+01 5.59898e+01 4.08808e+01 -6.90737e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65783e+03 -6.37590e+01 -3.04820e+03 9.49571e+01 -6.39703e+03 |
|
Pressure (bar) |
|
-4.76138e+03 |
|
|
|
Step Time |
|
1307 1307.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.50645e+01 9.28896e+01 5.59655e+01 4.08757e+01 -6.90631e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65768e+03 -6.36394e+01 -3.04894e+03 9.49174e+01 -6.39745e+03 |
|
Pressure (bar) |
|
-4.79986e+03 |
|
|
|
Step Time |
|
1308 1308.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.50635e+01 9.30020e+01 5.59643e+01 4.08546e+01 -6.90748e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65784e+03 -6.33695e+01 -3.04920e+03 9.49304e+01 -6.39750e+03 |
|
Pressure (bar) |
|
-4.75279e+03 |
|
|
|
Step Time |
|
1309 1309.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.53621e+01 9.29553e+01 5.59326e+01 4.08503e+01 -6.90596e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65762e+03 -6.32411e+01 -3.05015e+03 9.48773e+01 -6.39794e+03 |
|
Pressure (bar) |
|
-4.80867e+03 |
|
|
|
Step Time |
|
1310 1310.00000 |
|
|
|
Step Time |
|
1311 1311.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.48816e+01 9.29342e+01 5.59366e+01 4.08396e+01 -6.90682e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65774e+03 -6.31217e+01 -3.05013e+03 9.48913e+01 -6.39841e+03 |
|
Pressure (bar) |
|
-4.77346e+03 |
|
|
|
Step Time |
|
1312 1312.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.56692e+01 9.30350e+01 5.58931e+01 4.08179e+01 -6.90565e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65757e+03 -6.27443e+01 -3.05161e+03 9.48315e+01 -6.39858e+03 |
|
Pressure (bar) |
|
-4.81480e+03 |
|
|
|
Step Time |
|
1313 1313.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.49650e+01 9.29995e+01 5.59016e+01 4.08049e+01 -6.90690e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65775e+03 -6.26099e+01 -3.05147e+03 9.48551e+01 -6.39921e+03 |
|
Pressure (bar) |
|
-4.76411e+03 |
|
|
|
Step Time |
|
1314 1314.00000 |
|
|
|
Step Time |
|
1315 1315.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.51836e+01 9.29928e+01 5.58795e+01 4.07976e+01 -6.90610e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65763e+03 -6.24690e+01 -3.05217e+03 9.48211e+01 -6.39950e+03 |
|
Pressure (bar) |
|
-4.79309e+03 |
|
|
|
Step Time |
|
1316 1316.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.50504e+01 9.30514e+01 5.58769e+01 4.07805e+01 -6.90696e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65775e+03 -6.22521e+01 -3.05241e+03 9.48289e+01 -6.39973e+03 |
|
Pressure (bar) |
|
-4.75732e+03 |
|
|
|
Step Time |
|
1317 1317.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.54001e+01 9.30453e+01 5.58494e+01 4.07738e+01 -6.90581e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65758e+03 -6.21037e+01 -3.05327e+03 9.47858e+01 -6.40001e+03 |
|
Pressure (bar) |
|
-4.79964e+03 |
|
|
|
Step Time |
|
1318 1318.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.51993e+01 9.31211e+01 5.58537e+01 4.07563e+01 -6.90709e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65776e+03 -6.18984e+01 -3.05331e+03 9.48057e+01 -6.40014e+03 |
|
Pressure (bar) |
|
-4.74833e+03 |
|
|
|
Step Time |
|
1319 1319.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.57671e+01 9.31216e+01 5.58190e+01 4.07509e+01 -6.90545e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65753e+03 -6.17481e+01 -3.05437e+03 9.47496e+01 -6.40034e+03 |
|
Pressure (bar) |
|
-4.80962e+03 |
|
|
|
Step Time |
|
1320 1320.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.54921e+01 9.32273e+01 5.58323e+01 4.07320e+01 -6.90731e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65779e+03 -6.15449e+01 -3.05417e+03 9.47861e+01 -6.40035e+03 |
|
Pressure (bar) |
|
-4.73614e+03 |
|
|
|
Step Time |
|
1321 1321.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.64298e+01 9.32492e+01 5.57880e+01 4.07292e+01 -6.90498e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65746e+03 -6.13982e+01 -3.05551e+03 9.47117e+01 -6.40036e+03 |
|
Pressure (bar) |
|
-4.82484e+03 |
|
|
|
Step Time |
|
1322 1322.00000 |
|
|
|
Step Time |
|
1323 1323.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.51175e+01 9.30951e+01 5.57992e+01 4.07174e+01 -6.90633e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65765e+03 -6.12956e+01 -3.05524e+03 9.47373e+01 -6.40163e+03 |
|
Pressure (bar) |
|
-4.76852e+03 |
|
|
|
Step Time |
|
1324 1324.00000 |
|
|
|
Step Time |
|
1325 1325.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.57280e+01 9.31857e+01 5.57498e+01 4.06868e+01 -6.90537e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65750e+03 -6.08100e+01 -3.05694e+03 9.46750e+01 -6.40214e+03 |
|
Pressure (bar) |
|
-4.79986e+03 |
|
|
|
Step Time |
|
1326 1326.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.51881e+01 9.31610e+01 5.57548e+01 4.06755e+01 -6.90634e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65764e+03 -6.06898e+01 -3.05688e+03 9.46910e+01 -6.40265e+03 |
|
Pressure (bar) |
|
-4.76034e+03 |
|
|
|
Step Time |
|
1327 1327.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.60638e+01 9.32681e+01 5.57121e+01 4.06565e+01 -6.90505e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65745e+03 -6.03570e+01 -3.05830e+03 9.46318e+01 -6.40268e+03 |
|
Pressure (bar) |
|
-4.80670e+03 |
|
|
|
Step Time |
|
1328 1328.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.52833e+01 9.32292e+01 5.57222e+01 4.06428e+01 -6.90645e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65765e+03 -6.02217e+01 -3.05810e+03 9.46582e+01 -6.40334e+03 |
|
Pressure (bar) |
|
-4.75005e+03 |
|
|
|
Step Time |
|
1329 1329.00000 |
|
|
|
Step Time |
|
1330 1330.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.54897e+01 9.32123e+01 5.56995e+01 4.06364e+01 -6.90556e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65752e+03 -6.00942e+01 -3.05881e+03 9.46240e+01 -6.40367e+03 |
|
Pressure (bar) |
|
-4.78249e+03 |
|
|
|
Step Time |
|
1331 1331.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.53912e+01 9.32878e+01 5.56970e+01 4.06179e+01 -6.90653e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65766e+03 -5.98665e+01 -3.05904e+03 9.46330e+01 -6.40384e+03 |
|
Pressure (bar) |
|
-4.74285e+03 |
|
|
|
Step Time |
|
1332 1332.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.57297e+01 9.32687e+01 5.56682e+01 4.06120e+01 -6.90525e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65747e+03 -5.97308e+01 -3.05992e+03 9.45880e+01 -6.40416e+03 |
|
Pressure (bar) |
|
-4.78968e+03 |
|
|
|
Step Time |
|
1333 1333.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.55811e+01 9.33680e+01 5.56740e+01 4.05936e+01 -6.90668e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65767e+03 -5.95202e+01 -3.05991e+03 9.46110e+01 -6.40419e+03 |
|
Pressure (bar) |
|
-4.73280e+03 |
|
|
|
Step Time |
|
1334 1334.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.61467e+01 9.33531e+01 5.56372e+01 4.05892e+01 -6.90486e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65741e+03 -5.93818e+01 -3.06102e+03 9.45516e+01 -6.40444e+03 |
|
Pressure (bar) |
|
-4.80107e+03 |
|
|
|
Step Time |
|
1335 1335.00000 |
|
|
|
Step Time |
|
1336 1336.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.53694e+01 9.32846e+01 5.56442e+01 4.05787e+01 -6.90591e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65756e+03 -5.92798e+01 -3.06088e+03 9.45702e+01 -6.40518e+03 |
|
Pressure (bar) |
|
-4.75808e+03 |
|
|
|
Step Time |
|
1337 1337.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.66137e+01 9.34785e+01 5.55775e+01 4.05400e+01 -6.90445e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65734e+03 -5.86593e+01 -3.06315e+03 9.44863e+01 -6.40536e+03 |
|
Pressure (bar) |
|
-4.80877e+03 |
|
|
|
Step Time |
|
1338 1338.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.54710e+01 9.33732e+01 5.55899e+01 4.05269e+01 -6.90597e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65755e+03 -5.85412e+01 -3.06287e+03 9.45149e+01 -6.40640e+03 |
|
Pressure (bar) |
|
-4.74668e+03 |
|
|
|
Step Time |
|
1339 1339.00000 |
|
|
|
Step Time |
|
1340 1340.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.58568e+01 9.33910e+01 5.55623e+01 4.05172e+01 -6.90500e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65741e+03 -5.83654e+01 -3.06374e+03 9.44757e+01 -6.40662e+03 |
|
Pressure (bar) |
|
-4.78191e+03 |
|
|
|
Step Time |
|
1341 1341.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.55601e+01 9.34285e+01 5.55654e+01 4.05025e+01 -6.90606e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65756e+03 -5.81990e+01 -3.06377e+03 9.44910e+01 -6.40689e+03 |
|
Pressure (bar) |
|
-4.73880e+03 |
|
|
|
Step Time |
|
1342 1342.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.61568e+01 9.34573e+01 5.55325e+01 4.04944e+01 -6.90469e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65736e+03 -5.80286e+01 -3.06479e+03 9.44425e+01 -6.40700e+03 |
|
Pressure (bar) |
|
-4.78998e+03 |
|
|
|
Step Time |
|
1343 1343.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.57354e+01 9.35078e+01 5.55423e+01 4.04780e+01 -6.90624e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65758e+03 -5.78566e+01 -3.06464e+03 9.44703e+01 -6.40725e+03 |
|
Pressure (bar) |
|
-4.72825e+03 |
|
|
|
Step Time |
|
1344 1344.00000 |
|
|
|
Step Time |
|
1345 1345.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.56513e+01 9.34209e+01 5.55213e+01 4.04748e+01 -6.90526e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65744e+03 -5.77765e+01 -3.06525e+03 9.44368e+01 -6.40787e+03 |
|
Pressure (bar) |
|
-4.76352e+03 |
|
|
|
Step Time |
|
1346 1346.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.59442e+01 9.36091e+01 5.54927e+01 4.04318e+01 -6.90626e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65758e+03 -5.72066e+01 -3.06641e+03 9.44211e+01 -6.40820e+03 |
|
Pressure (bar) |
|
-4.71976e+03 |
|
|
|
Step Time |
|
1347 1347.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.59002e+01 9.34979e+01 5.54645e+01 4.04287e+01 -6.90484e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65737e+03 -5.71139e+01 -3.06723e+03 9.43755e+01 -6.40895e+03 |
|
Pressure (bar) |
|
-4.77103e+03 |
|
|
|
Step Time |
|
1348 1348.00000 |
|
|
|
Step Time |
|
1349 1349.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.56758e+01 9.35281e+01 5.54636e+01 4.04151e+01 -6.90563e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65748e+03 -5.69554e+01 -3.06734e+03 9.43836e+01 -6.40922e+03 |
|
Pressure (bar) |
|
-4.73848e+03 |
|
|
|
Step Time |
|
1350 1350.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.61023e+01 9.35483e+01 5.54351e+01 4.04056e+01 -6.90459e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65733e+03 -5.67804e+01 -3.06824e+03 9.43439e+01 -6.40943e+03 |
|
Pressure (bar) |
|
-4.77670e+03 |
|
|
|
Step Time |
|
1351 1351.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.57743e+01 9.35866e+01 5.54391e+01 4.03906e+01 -6.90574e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65749e+03 -5.66178e+01 -3.06823e+03 9.43608e+01 -6.40969e+03 |
|
Pressure (bar) |
|
-4.73015e+03 |
|
|
|
Step Time |
|
1352 1352.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.64341e+01 9.36196e+01 5.54050e+01 4.03829e+01 -6.90426e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65728e+03 -5.64500e+01 -3.06929e+03 9.43105e+01 -6.40977e+03 |
|
Pressure (bar) |
|
-4.78574e+03 |
|
|
|
Step Time |
|
1353 1353.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.59735e+01 9.36722e+01 5.54162e+01 4.03662e+01 -6.90594e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65752e+03 -5.62809e+01 -3.06908e+03 9.43409e+01 -6.41001e+03 |
|
Pressure (bar) |
|
-4.71895e+03 |
|
|
|
Step Time |
|
1354 1354.00000 |
|
|
|
Step Time |
|
1355 1355.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.58590e+01 9.35732e+01 5.53942e+01 4.03631e+01 -6.90488e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65737e+03 -5.62022e+01 -3.06972e+03 9.43064e+01 -6.41069e+03 |
|
Pressure (bar) |
|
-4.75718e+03 |
|
|
|
Step Time |
|
1356 1356.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.62032e+01 9.37784e+01 5.53673e+01 4.03207e+01 -6.90598e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65751e+03 -5.56515e+01 -3.07080e+03 9.42941e+01 -6.41090e+03 |
|
Pressure (bar) |
|
-4.70995e+03 |
|
|
|
Step Time |
|
1357 1357.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.61208e+01 9.36502e+01 5.53378e+01 4.03181e+01 -6.90446e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65729e+03 -5.55609e+01 -3.07165e+03 9.42471e+01 -6.41174e+03 |
|
Pressure (bar) |
|
-4.76531e+03 |
|
|
|
Step Time |
|
1358 1358.00000 |
|
|
|
Step Time |
|
1359 1359.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.58787e+01 9.36826e+01 5.53376e+01 4.03043e+01 -6.90531e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65742e+03 -5.54047e+01 -3.07174e+03 9.42559e+01 -6.41201e+03 |
|
Pressure (bar) |
|
-4.73028e+03 |
|
|
|
Step Time |
|
1360 1360.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.63412e+01 9.37036e+01 5.53082e+01 4.02951e+01 -6.90419e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65725e+03 -5.52340e+01 -3.07266e+03 9.42155e+01 -6.41219e+03 |
|
Pressure (bar) |
|
-4.77169e+03 |
|
|
|
Step Time |
|
1361 1361.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.59902e+01 9.37453e+01 5.53133e+01 4.02799e+01 -6.90544e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65743e+03 -5.50733e+01 -3.07261e+03 9.42341e+01 -6.41245e+03 |
|
Pressure (bar) |
|
-4.72145e+03 |
|
|
|
Step Time |
|
1362 1362.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.67067e+01 9.37802e+01 5.52780e+01 4.02728e+01 -6.90384e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65720e+03 -5.49098e+01 -3.07369e+03 9.41829e+01 -6.41248e+03 |
|
Pressure (bar) |
|
-4.78154e+03 |
|
|
|
Step Time |
|
1363 1363.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.62197e+01 9.38387e+01 5.52907e+01 4.02556e+01 -6.90567e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65746e+03 -5.47421e+01 -3.07344e+03 9.42152e+01 -6.41272e+03 |
|
Pressure (bar) |
|
-4.70941e+03 |
|
|
|
Step Time |
|
1364 1364.00000 |
|
|
|
Step Time |
|
1365 1365.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.60586e+01 9.37230e+01 5.52678e+01 4.02528e+01 -6.90452e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65729e+03 -5.46661e+01 -3.07410e+03 9.41796e+01 -6.41348e+03 |
|
Pressure (bar) |
|
-4.75069e+03 |
|
|
|
Step Time |
|
1366 1366.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.64803e+01 9.39542e+01 5.52406e+01 4.02091e+01 -6.90572e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65745e+03 -5.41089e+01 -3.07516e+03 9.41684e+01 -6.41358e+03 |
|
Pressure (bar) |
|
-4.69975e+03 |
|
|
|
Step Time |
|
1367 1367.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.63391e+01 9.38037e+01 5.52098e+01 4.02069e+01 -6.90407e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65722e+03 -5.40218e+01 -3.07606e+03 9.41198e+01 -6.41453e+03 |
|
Pressure (bar) |
|
-4.75960e+03 |
|
|
|
Step Time |
|
1368 1368.00000 |
|
|
|
Step Time |
|
1369 1369.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.60849e+01 9.38400e+01 5.52101e+01 4.01927e+01 -6.90501e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65735e+03 -5.38654e+01 -3.07612e+03 9.41306e+01 -6.41478e+03 |
|
Pressure (bar) |
|
-4.72175e+03 |
|
|
|
Step Time |
|
1370 1370.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.65774e+01 9.38595e+01 5.51800e+01 4.01842e+01 -6.90379e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65717e+03 -5.37013e+01 -3.07706e+03 9.40897e+01 -6.41495e+03 |
|
Pressure (bar) |
|
-4.76662e+03 |
|
|
|
Step Time |
|
1371 1371.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.62128e+01 9.39075e+01 5.51860e+01 4.01685e+01 -6.90515e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65736e+03 -5.35408e+01 -3.07697e+03 9.41100e+01 -6.41519e+03 |
|
Pressure (bar) |
|
-4.71235e+03 |
|
|
|
Step Time |
|
1372 1372.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.69800e+01 9.39423e+01 5.51497e+01 4.01621e+01 -6.90342e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65711e+03 -5.33832e+01 -3.07809e+03 9.40574e+01 -6.41520e+03 |
|
Pressure (bar) |
|
-4.77744e+03 |
|
|
|
Step Time |
|
1373 1373.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.64805e+01 9.40111e+01 5.51638e+01 4.01443e+01 -6.90541e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65739e+03 -5.32162e+01 -3.07777e+03 9.40920e+01 -6.41539e+03 |
|
Pressure (bar) |
|
-4.69950e+03 |
|
|
|
Step Time |
|
1374 1374.00000 |
|
|
|
Step Time |
|
1375 1375.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.62538e+01 9.38744e+01 5.51399e+01 4.01419e+01 -6.90417e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65722e+03 -5.31431e+01 -3.07846e+03 9.40550e+01 -6.41626e+03 |
|
Pressure (bar) |
|
-4.74397e+03 |
|
|
|
Step Time |
|
1376 1376.00000 |
|
|
|
Step Time |
|
1377 1377.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.62276e+01 9.39477e+01 5.51251e+01 4.01185e+01 -6.90482e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65730e+03 -5.28527e+01 -3.07901e+03 9.40488e+01 -6.41661e+03 |
|
Pressure (bar) |
|
-4.71575e+03 |
|
|
|
Step Time |
|
1378 1378.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.64012e+01 9.39214e+01 5.51034e+01 4.01128e+01 -6.90391e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65717e+03 -5.27422e+01 -3.07968e+03 9.40188e+01 -6.41694e+03 |
|
Pressure (bar) |
|
-4.74873e+03 |
|
|
|
Step Time |
|
1379 1379.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.63344e+01 9.40075e+01 5.50985e+01 4.00933e+01 -6.90490e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65731e+03 -5.25161e+01 -3.07992e+03 9.40254e+01 -6.41709e+03 |
|
Pressure (bar) |
|
-4.70836e+03 |
|
|
|
Step Time |
|
1380 1380.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.66249e+01 9.39749e+01 5.50710e+01 4.00882e+01 -6.90361e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65712e+03 -5.23970e+01 -3.08076e+03 9.39861e+01 -6.41744e+03 |
|
Pressure (bar) |
|
-4.75608e+03 |
|
|
|
Step Time |
|
1381 1381.00000 |
|
|
|
Step Time |
|
1382 1382.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.62577e+01 9.39672e+01 5.50723e+01 4.00784e+01 -6.90434e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65723e+03 -5.22961e+01 -3.08075e+03 9.39946e+01 -6.41781e+03 |
|
Pressure (bar) |
|
-4.72616e+03 |
|
|
|
Step Time |
|
1383 1383.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.68579e+01 9.40428e+01 5.50296e+01 4.00551e+01 -6.90333e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65708e+03 -5.19418e+01 -3.08214e+03 9.39460e+01 -6.41813e+03 |
|
Pressure (bar) |
|
-4.76098e+03 |
|
|
|
Step Time |
|
1384 1384.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.63187e+01 9.40278e+01 5.50343e+01 4.00434e+01 -6.90439e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65723e+03 -5.18288e+01 -3.08203e+03 9.39609e+01 -6.41861e+03 |
|
Pressure (bar) |
|
-4.71768e+03 |
|
|
|
Step Time |
|
1385 1385.00000 |
|
|
|
Step Time |
|
1386 1386.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.65141e+01 9.40245e+01 5.50139e+01 4.00355e+01 -6.90370e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65713e+03 -5.16984e+01 -3.08267e+03 9.39352e+01 -6.41888e+03 |
|
Pressure (bar) |
|
-4.74257e+03 |
|
|
|
Step Time |
|
1387 1387.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.63785e+01 9.40730e+01 5.50086e+01 4.00197e+01 -6.90444e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65723e+03 -5.15165e+01 -3.08289e+03 9.39382e+01 -6.41912e+03 |
|
Pressure (bar) |
|
-4.71203e+03 |
|
|
|
Step Time |
|
1388 1388.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.66803e+01 9.40691e+01 5.49837e+01 4.00122e+01 -6.90345e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65709e+03 -5.13793e+01 -3.08366e+03 9.39057e+01 -6.41938e+03 |
|
Pressure (bar) |
|
-4.74795e+03 |
|
|
|
Step Time |
|
1389 1389.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.64749e+01 9.41304e+01 5.49840e+01 3.99961e+01 -6.90454e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65724e+03 -5.12058e+01 -3.08372e+03 9.39174e+01 -6.41956e+03 |
|
Pressure (bar) |
|
-4.70419e+03 |
|
|
|
Step Time |
|
1390 1390.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.69496e+01 9.41290e+01 5.49534e+01 3.99897e+01 -6.90314e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65704e+03 -5.10665e+01 -3.08465e+03 9.38756e+01 -6.41976e+03 |
|
Pressure (bar) |
|
-4.75629e+03 |
|
|
|
Step Time |
|
1391 1391.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.66624e+01 9.42125e+01 5.49607e+01 3.99724e+01 -6.90473e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65726e+03 -5.08946e+01 -3.08451e+03 9.38987e+01 -6.41986e+03 |
|
Pressure (bar) |
|
-4.69352e+03 |
|
|
|
Step Time |
|
1392 1392.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.74220e+01 9.42218e+01 5.49225e+01 3.99680e+01 -6.90273e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65697e+03 -5.07570e+01 -3.08568e+03 9.38444e+01 -6.41993e+03 |
|
Pressure (bar) |
|
-4.76929e+03 |
|
|
|
Step Time |
|
1393 1393.00000 |
|
|
|
Step Time |
|
1394 1394.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Improper Dih. LJ-14 |
|
9.64761e+01 9.41282e+01 5.49299e+01 3.99576e+01 -6.90388e+00 |
|
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
|
-3.65714e+03 -5.06708e+01 -3.08547e+03 9.38614e+01 -6.42083e+03 |
|
Pressure (bar) |
|
-4.72176e+03 |
|
|
|
|
|
Steepest Descents converged to Fmax < 100 in 1395 steps |
|
Potential Energy = -6.4208286e+03 |
|
Maximum force = 9.5925690e+01 on atom 381 |
|
Norm of force = 2.2167133e+01 |
|
Finished mdrun on rank 0 Thu Apr 28 23:05:07 2022 |
|
|
|
|