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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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CMMDE/examples/larutan/UreaAir/SistemLarutan/mini.log

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First launching
2 years ago
:-) GROMACS - gmx mdrun, 2021.3 (-:
GROMACS is written by:
Andrey Alekseenko Emile Apol Rossen Apostolov
Paul Bauer Herman J.C. Berendsen Par Bjelkmar
Christian Blau Viacheslav Bolnykh Kevin Boyd
Aldert van Buuren Rudi van Drunen Anton Feenstra
Gilles Gouaillardet Alan Gray Gerrit Groenhof
Anca Hamuraru Vincent Hindriksen M. Eric Irrgang
Aleksei Iupinov Christoph Junghans Joe Jordan
Dimitrios Karkoulis Peter Kasson Jiri Kraus
Carsten Kutzner Per Larsson Justin A. Lemkul
Viveca Lindahl Magnus Lundborg Erik Marklund
Pascal Merz Pieter Meulenhoff Teemu Murtola
Szilard Pall Sander Pronk Roland Schulz
Michael Shirts Alexey Shvetsov Alfons Sijbers
Peter Tieleman Jon Vincent Teemu Virolainen
Christian Wennberg Maarten Wolf Artem Zhmurov
and the project leaders:
Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.
GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.
GROMACS: gmx mdrun, version 2021.3
Executable: /usr/local/gromacs/bin/gmx
Data prefix: /usr/local/gromacs
Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan
Process ID: 58096
Command line:
gmx -quiet mdrun -deffnm mini -ntmpi 1
GROMACS version: 2021.3
Verified release checksum is c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb
Precision: mixed
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: disabled
SIMD instructions: AVX2_256
FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
C compiler: /usr/bin/cc GNU 9.3.0
C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler: /usr/bin/c++ GNU 9.3.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
Running on 1 node with total 4 cores, 8 logical cores
Hardware detected:
CPU info:
Vendor: Intel
Brand: 11th Gen Intel(R) Core(TM) i7-1165G7 @ 2.80GHz
Family: 6 Model: 140 Stepping: 1
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
Number of AVX-512 FMA units: 1 (AVX2 is faster w/o 2 AVX-512 FMA units)
Hardware topology: Basic
Sockets, cores, and logical processors:
Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7]
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------
++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.5053201
-------- -------- --- Thank You --- -------- --------
The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1
Input Parameters:
integrator = steep
tinit = 0
dt = 0.001
nsteps = 50000
init-step = 0
simulation-part = 1
mts = false
comm-mode = Linear
nstcomm = 100
bd-fric = 0
ld-seed = 2143280071
emtol = 100
emstep = 0.01
niter = 20
fcstep = 0
nstcgsteep = 1000
nbfgscorr = 10
rtpi = 0.05
nstxout = 0
nstvout = 0
nstfout = 0
nstlog = 1000
nstcalcenergy = 100
nstenergy = 1000
nstxout-compressed = 0
compressed-x-precision = 1000
cutoff-scheme = Verlet
nstlist = 5
pbc = xyz
periodic-molecules = false
verlet-buffer-tolerance = 0.005
rlist = 0.746969
coulombtype = PME
coulomb-modifier = Potential-shift
rcoulomb-switch = 0
rcoulomb = 0.711399
epsilon-r = 1
epsilon-rf = inf
vdw-type = Cut-off
vdw-modifier = Potential-shift
rvdw-switch = 0
rvdw = 0.711399
DispCorr = No
table-extension = 1
fourierspacing = 0.12
fourier-nx = 14
fourier-ny = 14
fourier-nz = 14
pme-order = 4
ewald-rtol = 1e-05
ewald-rtol-lj = 0.001
lj-pme-comb-rule = Geometric
ewald-geometry = 0
epsilon-surface = 0
tcoupl = No
nsttcouple = -1
nh-chain-length = 0
print-nose-hoover-chain-variables = false
pcoupl = No
pcoupltype = Isotropic
nstpcouple = -1
tau-p = 1
compressibility (3x3):
compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
ref-p (3x3):
ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
refcoord-scaling = No
posres-com (3):
posres-com[0]= 0.00000e+00
posres-com[1]= 0.00000e+00
posres-com[2]= 0.00000e+00
posres-comB (3):
posres-comB[0]= 0.00000e+00
posres-comB[1]= 0.00000e+00
posres-comB[2]= 0.00000e+00
QMMM = false
qm-opts:
ngQM = 0
constraint-algorithm = Lincs
continuation = false
Shake-SOR = false
shake-tol = 0.0001
lincs-order = 4
lincs-iter = 1
lincs-warnangle = 30
nwall = 0
wall-type = 9-3
wall-r-linpot = -1
wall-atomtype[0] = -1
wall-atomtype[1] = -1
wall-density[0] = 0
wall-density[1] = 0
wall-ewald-zfac = 3
pull = false
awh = false
rotation = false
interactiveMD = false
disre = No
disre-weighting = Conservative
disre-mixed = false
dr-fc = 1000
dr-tau = 0
nstdisreout = 100
orire-fc = 0
orire-tau = 0
nstorireout = 100
free-energy = no
cos-acceleration = 0
deform (3x3):
deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
simulated-tempering = false
swapcoords = no
userint1 = 0
userint2 = 0
userint3 = 0
userint4 = 0
userreal1 = 0
userreal2 = 0
userreal3 = 0
userreal4 = 0
applied-forces:
electric-field:
x:
E0 = 0
omega = 0
t0 = 0
sigma = 0
y:
E0 = 0
omega = 0
t0 = 0
sigma = 0
z:
E0 = 0
omega = 0
t0 = 0
sigma = 0
density-guided-simulation:
active = false
group = protein
similarity-measure = inner-product
atom-spreading-weight = unity
force-constant = 1e+09
gaussian-transform-spreading-width = 0.2
gaussian-transform-spreading-range-in-multiples-of-width = 4
reference-density-filename = reference.mrc
nst = 1
normalize-densities = true
adaptive-force-scaling = false
adaptive-force-scaling-time-constant = 4
shift-vector =
transformation-matrix =
grpopts:
nrdf: 1209
ref-t: 0
tau-t: 0
annealing: No
annealing-npoints: 0
acc: 0 0 0
nfreeze: N N N
energygrp-flags[ 0]: 0
Using 1 MPI thread
Using 1 OpenMP thread
NOTE: Thread affinity was not set.
System total charge: -0.000
Will do PME sum in reciprocal space for electrostatic interactions.
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------
Using a Gaussian width (1/beta) of 0.227763 nm for Ewald
Potential shift: LJ r^-12: -5.952e+01 r^-6: -7.715e+00, Ewald -1.406e-05
Initialized non-bonded Ewald tables, spacing: 7.87e-04 size: 905
Generated table with 873 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 873 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 873 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Using SIMD 4x8 nonbonded short-range kernels
Using a 4x8 pair-list setup:
updated every 5 steps, buffer 0.036 nm, rlist 0.747 nm
Using Lorentz-Berthelot Lennard-Jones combination rule
Removing pbc first time
Note that activating steepest-descent energy minimization via the integrator .mdp option and the command gmx mdrun may be available in a different form in a future version of GROMACS, e.g. gmx minimize and an .mdp option.
Initiating Steepest Descents
Started Steepest Descents on rank 0 Thu Apr 28 23:05:06 2022
Steepest Descents:
Tolerance (Fmax) = 1.00000e+02
Number of steps = 50000
Step Time
0 0.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.27511e+02 1.20132e+02 5.71891e-04 6.10646e-04 -6.94878e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-3.66112e+03 4.75852e+10 1.99879e+02 8.75465e+02 4.75852e+10
Pressure (bar)
7.39584e+11
Step Time
1 1.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.45908e+02 1.25623e+02 5.77079e-04 6.17230e-04 -6.94879e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-3.66112e+03 6.11978e+08 -4.42809e+02 8.74625e+02 6.11976e+08
Pressure (bar)
9.51207e+09
Step Time
2 2.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.46345e+02 1.48021e+02 5.68228e-03 7.31842e-03 -6.95025e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-3.66140e+03 6.89003e+07 -9.94609e+02 8.73495e+02 6.88969e+07
Pressure (bar)
1.07110e+09
Step Time
3 3.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.79711e+02 1.81700e+02 5.76356e-01 4.99901e-01 -6.95629e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-3.66407e+03 1.00414e+07 -1.18887e+03 8.74343e+02 1.00380e+07
Pressure (bar)
1.56197e+08
Step Time
4 4.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.13298e+02 2.44432e+02 8.19077e-01 5.41949e-01 -6.95034e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-3.66418e+03 2.30089e+06 -1.99918e+03 8.74690e+02 2.29716e+06
Pressure (bar)
3.58451e+07
Step Time
5 5.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.89662e+02 2.65159e+02 5.08729e+00 4.66507e+00 -6.94281e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-3.66581e+03 5.59789e+05 -1.75833e+03 8.76769e+02 5.56499e+05
Pressure (bar)
8.76191e+06
Step Time
6 6.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.28999e+03 4.16752e+02 1.01545e+01 7.11188e+00 -6.88803e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-3.66853e+03 1.26748e+05 -1.69945e+03 8.77478e+02 1.24975e+05
Pressure (bar)
2.00917e+06
Step Time
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
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)
4.45386e+05
Step Time
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
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-3.67514e+03 9.72499e+03 -4.25057e+02 9.20024e+02 1.51341e+04
Pressure (bar)
1.45723e+05
Step Time
9 9.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.35360e+03 1.05482e+03 3.01348e+01 2.30995e+01 -6.78497e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-3.67458e+03 6.47738e+03 -6.55706e+02 9.18313e+02 9.52028e+03
Pressure (bar)
1.00038e+05
Step Time
10 10.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.48340e+03 8.31981e+02 2.78888e+01 2.56119e+01 -6.95291e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-3.67260e+03 8.39737e+03 -1.06444e+03 9.08976e+02 7.93124e+03
Pressure (bar)
1.34496e+05
Step Time
11 11.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.72811e+03 1.09065e+03 3.03131e+01 2.69800e+01 -6.94306e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-3.67331e+03 3.79708e+03 -3.88717e+02 9.28297e+02 6.53245e+03
Pressure (bar)
4.89801e+04
Step Time
12 12.00000
Step Time
13 13.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.65027e+03 8.19871e+02 3.03736e+01 2.72763e+01 -6.93832e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-3.67362e+03 3.33957e+03 -3.63271e+02 9.00070e+02 2.72360e+03
Pressure (bar)
5.78738e+04
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