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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/UreaAirAmonia/SistemLarutan/mini.log

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mod README
2 years ago
:-) GROMACS - gmx mdrun, 2020.6-Debian-2020.6-2 (-:
GROMACS is written by:
Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen
Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd
Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray
Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang
Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis
Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson
Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund
Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall
Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov
Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen
Christian Wennberg Maarten Wolf 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 2020.6-Debian-2020.6-2
Executable: /usr/bin/gmx
Data prefix: /usr
Working dir: /home/student/adit/CMMDE_launching/larutan/SistemLarutan
Process ID: 2570727
Command line:
gmx -quiet mdrun -deffnm mini -ntmpi 1
GROMACS version: 2020.6-Debian-2020.6-2
Precision: single
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: disabled
SIMD instructions: SSE4.1
FFT library: fftw-3.3.8-sse2-avx
RDTSCP usage: disabled
TNG support: enabled
Hwloc support: hwloc-2.4.1
Tracing support: disabled
C compiler: /usr/bin/cc GNU 10.2.1
C compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler: /usr/bin/c++ GNU 10.2.1
C++ compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
Running on 1 node with total 1 cores, 2 logical cores
Hardware detected:
CPU info:
Vendor: Intel
Brand: Intel(R) Xeon(R) CPU @ 2.20GHz
Family: 6 Model: 79 Stepping: 0
Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 x2apic
Hardware topology: Full, with devices
Sockets, cores, and logical processors:
Socket 0: [ 0 1]
Numa nodes:
Node 0 (8343068672 bytes mem): 0 1
Latency:
0
0 1.00
Caches:
L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
L3: 57671680 bytes, linesize 64 bytes, assoc. 20, shared 2 ways
PCI devices:
0000:00:04.0 Id: 1af4:1000 Class: 0x0200 Numa: 0
Highest SIMD level requested by all nodes in run: AVX2_256
SIMD instructions selected at compile time: SSE4.1
This program was compiled for different hardware than you are running on,
which could influence performance.
The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
++++ 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 --- -------- --------
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
comm-mode = Linear
nstcomm = 100
bd-fric = 0
ld-seed = -1654652929
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 = 1.00947
coulombtype = PME
coulomb-modifier = Potential-shift
rcoulomb-switch = 0
rcoulomb = 0.961399
epsilon-r = 1
epsilon-rf = inf
vdw-type = Cut-off
vdw-modifier = Potential-shift
rvdw-switch = 0
rvdw = 0.961399
DispCorr = No
table-extension = 1
fourierspacing = 0.12
fourier-nx = 20
fourier-ny = 20
fourier-nz = 20
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
QMconstraints = 0
QMMMscheme = 0
MMChargeScaleFactor = 1
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
grpopts:
nrdf: 1293
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
Non-default thread affinity set, disabling internal thread affinity
Using 1 OpenMP thread
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 0.307804 nm for Ewald
Potential shift: LJ r^-12: -1.604e+00 r^-6: -1.266e+00, Ewald -1.040e-05
Initialized non-bonded Ewald tables, spacing: 9.15e-04 size: 1052
Generated table with 1004 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1004 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1004 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Using SIMD 4x4 nonbonded short-range kernels
Using a 4x4 pair-list setup:
updated every 5 steps, buffer 0.048 nm, rlist 1.009 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 Tue Jun 7 16:54:15 2022
Steepest Descents:
Tolerance (Fmax) = 1.00000e+02
Number of steps = 50000
Step Time
0 0.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.11586e+02 8.86316e+01 4.21088e-04 3.95775e-04 -4.81071e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51554e+03 2.99666e+06 4.36974e+02 1.61516e+02 2.99494e+06
Pressure (bar)
2.08335e+07
Step Time
1 1.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.42413e+02 9.44058e+01 4.28495e-04 4.35829e-04 -4.81054e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51552e+03 4.56187e+05 4.18482e+02 1.61219e+02 4.54483e+05
Pressure (bar)
3.18628e+06
Step Time
2 2.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.39925e+02 1.16836e+02 8.94023e-04 3.00598e-03 -4.80831e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51523e+03 1.30654e+05 4.08009e+02 1.60841e+02 1.29060e+05
Pressure (bar)
9.22765e+05
Step Time
3 3.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
3.73261e+02 1.45350e+02 1.37036e-02 4.30045e-02 -4.80169e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51449e+03 4.19326e+04 4.08207e+02 1.60756e+02 4.05010e+04
Pressure (bar)
3.04203e+05
Step Time
4 4.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.85245e+02 2.34571e+02 2.08109e-01 2.48318e-01 -4.80469e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51574e+03 1.07345e+04 4.30131e+02 1.61159e+02 9.82547e+03
Pressure (bar)
8.50413e+04
Step Time
5 5.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.46718e+03 3.37335e+02 9.79153e-01 9.78017e-01 -4.80235e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51709e+03 2.92664e+03 4.59238e+02 1.61757e+02 2.83222e+03
Pressure (bar)
2.83458e+04
Step Time
6 6.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.92468e+03 4.27667e+02 5.44750e+00 5.82493e+00 -4.78675e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51801e+03 4.02160e+02 4.96009e+02 1.61321e+02 9.00312e+02
Pressure (bar)
6.75085e+03
Step Time
7 7.00000
Step Time
8 8.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
3.67604e+02 2.59153e+02 6.77886e+00 5.99452e+00 -4.77921e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51498e+03 9.32220e+02 4.94729e+02 1.58897e+02 -2.94381e+02
Pressure (bar)
1.17186e+04
Step Time
9 9.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
5.86871e+02 2.96926e+02 1.15319e+01 1.13428e+01 -4.74876e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51433e+03 2.46240e+02 5.12672e+02 1.60749e+02 -6.92742e+02
Pressure (bar)
4.30033e+03
Step Time
10 10.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.71574e+01 2.18218e+02 1.35686e+01 1.11981e+01 -4.74939e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51196e+03 5.93822e+02 5.04512e+02 1.56710e+02 -9.21524e+02
Pressure (bar)
8.35291e+03
Step Time
11 11.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
3.61630e+02 2.50019e+02 1.70038e+01 1.65992e+01 -4.73147e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51200e+03 8.44299e+01 5.16101e+02 1.60279e+02 -1.11067e+03
Pressure (bar)
2.89993e+03
Step Time
12 12.00000
Step Time
13 13.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.16003e+01 2.08538e+02 1.72545e+01 1.51931e+01 -4.74538e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51202e+03 1.49462e+02 5.10096e+02 1.56844e+02 -1.39778e+03
Pressure (bar)
4.53359e+03
Step Time
14 14.00000
Step Time
15 15.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.07067e+02 1.73965e+02 1.87808e+01 1.68099e+01 -4.72886e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50882e+03 5.21843e+01 5.08996e+02 1.58231e+02 -1.47751e+03
Pressure (bar)
3.33592e+03
Step Time
16 16.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
5.71247e+01 1.75051e+02 1.86925e+01 1.60815e+01 -4.74535e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51099e+03 4.64800e+01 5.07902e+02 1.55087e+02 -1.53932e+03
Pressure (bar)
3.72439e+03
Step Time
17 17.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.29218e+02 1.46820e+02 2.00713e+01 1.75764e+01 -4.72113e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50636e+03 -1.78494e+01 5.05323e+02 1.57525e+02 -1.55240e+03
Pressure (bar)
2.61012e+03
Step Time
18 18.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.65830e+01 1.55548e+02 1.92564e+01 1.63864e+01 -4.74829e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.51047e+03 -2.02719e+01 5.06153e+02 1.53558e+02 -1.59801e+03
Pressure (bar)
3.19773e+03
Step Time
19 19.00000
Step Time
20 20.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
3.48199e+01 1.24325e+02 1.98885e+01 1.69977e+01 -4.73043e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50722e+03 -4.43286e+01 5.03884e+02 1.55156e+02 -1.70121e+03
Pressure (bar)
2.74584e+03
Step Time
21 21.00000
Step Time
22 22.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
3.69404e+01 1.18551e+02 1.95675e+01 1.65704e+01 -4.73857e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50803e+03 -7.03509e+01 5.03258e+02 1.53369e+02 -1.73486e+03
Pressure (bar)
2.70910e+03
Step Time
23 23.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
3.90812e+01 1.03276e+02 2.00261e+01 1.69074e+01 -4.72387e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50541e+03 -8.88585e+01 5.00550e+02 1.54178e+02 -1.76497e+03
Pressure (bar)
2.31370e+03
Step Time
24 24.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
4.49546e+01 1.05986e+02 1.94498e+01 1.63343e+01 -4.73710e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50719e+03 -1.03539e+02 5.00861e+02 1.52106e+02 -1.77577e+03
Pressure (bar)
2.45135e+03
Step Time
25 25.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
5.55264e+01 9.09832e+01 2.00724e+01 1.68439e+01 -4.71638e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50369e+03 -1.20679e+02 4.97364e+02 1.53444e+02 -1.79485e+03
Pressure (bar)
1.94795e+03
Step Time
26 26.00000
Step Time
27 27.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.94995e+01 8.81796e+01 1.95918e+01 1.63926e+01 -4.72667e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50518e+03 -1.25297e+02 4.98050e+02 1.52069e+02 -1.84142e+03
Pressure (bar)
2.15848e+03
Step Time
28 28.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.32538e+01 7.31137e+01 1.96847e+01 1.64154e+01 -4.70361e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50088e+03 -1.73319e+02 4.90854e+02 1.51383e+02 -1.85419e+03
Pressure (bar)
1.35948e+03
Step Time
29 29.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.83269e+01 6.94702e+01 1.90111e+01 1.58233e+01 -4.71919e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50319e+03 -1.76061e+02 4.92129e+02 1.49504e+02 -1.91971e+03
Pressure (bar)
1.71934e+03
Step Time
30 30.00000
Step Time
31 31.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
3.05085e+01 6.40195e+01 1.91682e+01 1.59802e+01 -4.70727e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50119e+03 -1.87151e+02 4.89414e+02 1.49849e+02 -1.92411e+03
Pressure (bar)
1.43921e+03
Step Time
32 32.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.21786e+01 6.64577e+01 1.86616e+01 1.55670e+01 -4.71786e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50272e+03 -1.91535e+02 4.89721e+02 1.48351e+02 -1.93804e+03
Pressure (bar)
1.61525e+03
Step Time
33 33.00000
Step Time
34 34.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.55323e+01 6.06531e+01 1.87970e+01 1.56928e+01 -4.70980e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50142e+03 -1.96619e+02 4.88140e+02 1.48733e+02 -1.95520e+03
Pressure (bar)
1.45109e+03
Step Time
35 35.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.52749e+01 6.29145e+01 1.82495e+01 1.52967e+01 -4.71521e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50203e+03 -2.08553e+02 4.86469e+02 1.47019e+02 -1.96007e+03
Pressure (bar)
1.46338e+03
Step Time
36 36.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.94700e+01 5.61408e+01 1.84745e+01 1.55073e+01 -4.70386e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50023e+03 -2.13980e+02 4.84389e+02 1.47650e+02 -1.97728e+03
Pressure (bar)
1.24019e+03
Step Time
37 37.00000
Step Time
38 38.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.34130e+01 5.69135e+01 1.81804e+01 1.52848e+01 -4.70924e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50098e+03 -2.16987e+02 4.84231e+02 1.46752e+02 -1.98791e+03
Pressure (bar)
1.32794e+03
Step Time
39 39.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.41621e+01 5.39047e+01 1.82128e+01 1.53748e+01 -4.69968e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49940e+03 -2.25912e+02 4.81391e+02 1.46760e+02 -1.99021e+03
Pressure (bar)
1.09059e+03
Step Time
40 40.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.50924e+01 5.52900e+01 1.78403e+01 1.50942e+01 -4.70799e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50060e+03 -2.28365e+02 4.81515e+02 1.45586e+02 -2.00325e+03
Pressure (bar)
1.23690e+03
Step Time
41 41.00000
Step Time
42 42.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.36402e+01 5.20704e+01 1.79127e+01 1.51809e+01 -4.70171e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49960e+03 -2.32155e+02 4.80035e+02 1.45781e+02 -2.01183e+03
Pressure (bar)
1.10590e+03
Step Time
43 43.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.70275e+01 5.41941e+01 1.75504e+01 1.49478e+01 -4.70681e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50026e+03 -2.37555e+02 4.79018e+02 1.44560e+02 -2.01523e+03
Pressure (bar)
1.15806e+03
Step Time
44 44.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.66126e+01 5.03416e+01 1.76888e+01 1.50941e+01 -4.69800e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49888e+03 -2.41615e+02 4.77152e+02 1.44946e+02 -2.02336e+03
Pressure (bar)
9.79449e+02
Step Time
45 45.00000
Step Time
46 46.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.12004e+01 5.07878e+01 1.74755e+01 1.49456e+01 -4.70229e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49949e+03 -2.43408e+02 4.76979e+02 1.44242e+02 -2.03197e+03
Pressure (bar)
1.05189e+03
Step Time
47 47.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.97769e+01 4.88730e+01 1.73890e+01 1.49788e+01 -4.69434e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49816e+03 -2.52205e+02 4.73601e+02 1.43819e+02 -2.03663e+03
Pressure (bar)
8.43213e+02
Step Time
48 48.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.17494e+01 4.95801e+01 1.71186e+01 1.47902e+01 -4.70094e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49911e+03 -2.53729e+02 4.73621e+02 1.42887e+02 -2.04779e+03
Pressure (bar)
9.62343e+02
Step Time
49 49.00000
Step Time
50 50.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.23895e+01 4.77329e+01 1.71438e+01 1.48472e+01 -4.69598e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49832e+03 -2.56878e+02 4.72141e+02 1.42916e+02 -2.05273e+03
Pressure (bar)
8.55463e+02
Step Time
51 51.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.27726e+01 4.91550e+01 1.68961e+01 1.47021e+01 -4.70037e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49892e+03 -2.59753e+02 4.71439e+02 1.41993e+02 -2.05642e+03
Pressure (bar)
9.12636e+02
Step Time
52 52.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.45804e+01 4.69503e+01 1.69717e+01 1.48018e+01 -4.69342e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49784e+03 -2.63009e+02 4.69677e+02 1.42179e+02 -2.06038e+03
Pressure (bar)
7.67721e+02
Step Time
53 53.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.53965e+01 4.92993e+01 1.66824e+01 1.46241e+01 -4.70039e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49882e+03 -2.65215e+02 4.69338e+02 1.41075e+02 -2.06233e+03
Pressure (bar)
8.72272e+02
Step Time
54 54.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.94118e+01 4.67123e+01 1.68352e+01 1.47855e+01 -4.69055e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49733e+03 -2.68553e+02 4.67230e+02 1.41515e+02 -2.06408e+03
Pressure (bar)
6.73077e+02
Step Time
55 55.00000
Step Time
56 56.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.83295e+00 4.64841e+01 1.66399e+01 1.46527e+01 -4.69586e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49809e+03 -2.69388e+02 4.67291e+02 1.40801e+02 -2.07647e+03
Pressure (bar)
7.72972e+02
Step Time
57 57.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.34792e+01 4.57831e+01 1.63400e+01 1.46595e+01 -4.68601e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49642e+03 -2.82665e+02 4.60529e+02 1.39256e+02 -2.08373e+03
Pressure (bar)
4.72552e+02
Step Time
58 58.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.05886e+01 4.55605e+01 1.60927e+01 1.44952e+01 -4.69431e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49761e+03 -2.83300e+02 4.60837e+02 1.38245e+02 -2.09979e+03
Pressure (bar)
6.39938e+02
Step Time
59 59.00000
Step Time
60 60.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.26221e+01 4.42897e+01 1.61288e+01 1.45601e+01 -4.68872e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49676e+03 -2.85684e+02 4.59181e+02 1.38295e+02 -2.10206e+03
Pressure (bar)
5.30845e+02
Step Time
61 61.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.22712e+01 4.58316e+01 1.59233e+01 1.44478e+01 -4.69472e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49761e+03 -2.87027e+02 4.58874e+02 1.37376e+02 -2.10461e+03
Pressure (bar)
6.22894e+02
Step Time
62 62.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.60544e+01 4.43158e+01 1.60176e+01 1.45543e+01 -4.68666e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49640e+03 -2.89412e+02 4.56952e+02 1.37656e+02 -2.10495e+03
Pressure (bar)
4.60811e+02
Step Time
63 63.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.62385e+01 4.67146e+01 1.57616e+01 1.44081e+01 -4.69570e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49769e+03 -2.90466e+02 4.56985e+02 1.36479e+02 -2.10626e+03
Pressure (bar)
6.05584e+02
Step Time
64 64.00000
Step Time
65 65.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.25788e+00 4.37376e+01 1.58368e+01 1.44745e+01 -4.68986e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49682e+03 -2.91710e+02 4.55844e+02 1.36771e+02 -2.11730e+03
Pressure (bar)
5.06053e+02
Step Time
66 66.00000
Step Time
67 67.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.08194e+01 4.46955e+01 1.56290e+01 1.43988e+01 -4.69273e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49718e+03 -2.94846e+02 4.54135e+02 1.35696e+02 -2.12135e+03
Pressure (bar)
5.24987e+02
Step Time
68 68.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.85600e+00 4.33069e+01 1.56671e+01 1.44471e+01 -4.68813e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49650e+03 -2.96213e+02 4.52937e+02 1.35806e+02 -2.12538e+03
Pressure (bar)
4.38294e+02
Step Time
69 69.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.23657e+01 4.49715e+01 1.54787e+01 1.43647e+01 -4.69307e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49717e+03 -2.98076e+02 4.52075e+02 1.34813e+02 -2.12588e+03
Pressure (bar)
5.02288e+02
Step Time
70 70.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.14752e+01 4.31209e+01 1.55525e+01 1.44392e+01 -4.68633e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49618e+03 -2.99589e+02 4.50567e+02 1.35079e+02 -2.13022e+03
Pressure (bar)
3.76832e+02
Step Time
71 71.00000
Step Time
72 72.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.90851e+00 4.34997e+01 1.54403e+01 1.43799e+01 -4.69015e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49672e+03 -3.00248e+02 4.50398e+02 1.34506e+02 -2.13452e+03
Pressure (bar)
4.39472e+02
Step Time
73 73.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.32435e+01 4.30504e+01 1.54164e+01 1.44238e+01 -4.68471e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49589e+03 -3.03204e+02 4.47901e+02 1.34211e+02 -2.13553e+03
Pressure (bar)
3.14170e+02
Step Time
74 74.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.48378e+00 4.35739e+01 1.52750e+01 1.43462e+01 -4.69040e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49669e+03 -3.03792e+02 4.47898e+02 1.33462e+02 -2.14114e+03
Pressure (bar)
4.11078e+02
Step Time
75 75.00000
Step Time
76 76.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.50790e+00 4.26727e+01 1.52931e+01 1.43807e+01 -4.68652e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49612e+03 -3.05025e+02 4.46693e+02 1.33479e+02 -2.14380e+03
Pressure (bar)
3.35080e+02
Step Time
77 77.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.77251e+00 4.35493e+01 1.51690e+01 1.43274e+01 -4.69033e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49664e+03 -3.06151e+02 4.46121e+02 1.32752e+02 -2.14579e+03
Pressure (bar)
3.88510e+02
Step Time
78 78.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.10260e+01 4.25772e+01 1.52059e+01 1.43790e+01 -4.68488e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49584e+03 -3.07599e+02 4.44582e+02 1.32842e+02 -2.14752e+03
Pressure (bar)
2.81827e+02
Step Time
79 79.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.05634e+01 4.37000e+01 1.50656e+01 1.43102e+01 -4.69061e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49665e+03 -3.08388e+02 4.44387e+02 1.32019e+02 -2.14968e+03
Pressure (bar)
3.71352e+02
Step Time
80 80.00000
Step Time
81 81.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.59261e+00 4.24627e+01 1.50965e+01 1.43433e+01 -4.68679e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49609e+03 -3.09193e+02 4.43451e+02 1.32135e+02 -2.15389e+03
Pressure (bar)
3.02641e+02
Step Time
82 82.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.06252e+01 4.35300e+01 1.49223e+01 1.42923e+01 -4.69021e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49653e+03 -3.11757e+02 4.41583e+02 1.30946e+02 -2.15708e+03
Pressure (bar)
3.30507e+02
Step Time
83 83.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.58894e+00 4.21872e+01 1.49692e+01 1.43402e+01 -4.68479e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49575e+03 -3.12765e+02 4.40299e+02 1.31129e+02 -2.16069e+03
Pressure (bar)
2.33351e+02
Step Time
84 84.00000
Step Time
85 85.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.38194e+00 4.25129e+01 1.48958e+01 1.43067e+01 -4.68768e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49615e+03 -3.13295e+02 4.40063e+02 1.30656e+02 -2.16332e+03
Pressure (bar)
2.78773e+02
Step Time
86 86.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.08301e+01 4.21145e+01 1.48709e+01 1.43383e+01 -4.68334e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49550e+03 -3.15469e+02 4.37767e+02 1.30303e+02 -2.16543e+03
Pressure (bar)
1.80617e+02
Step Time
87 87.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.44321e+00 4.24441e+01 1.47828e+01 1.42940e+01 -4.68760e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49610e+03 -3.15896e+02 4.37714e+02 1.29725e+02 -2.16928e+03
Pressure (bar)
2.51576e+02
Step Time
88 88.00000
Step Time
89 89.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.86737e+00 4.19378e+01 1.47822e+01 1.43161e+01 -4.68465e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49567e+03 -3.16966e+02 4.36474e+02 1.29613e+02 -2.17133e+03
Pressure (bar)
1.91213e+02
Step Time
90 90.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.52366e+00 4.24096e+01 1.47072e+01 1.42865e+01 -4.68758e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49607e+03 -3.17650e+02 4.36058e+02 1.29065e+02 -2.17336e+03
Pressure (bar)
2.33765e+02
Step Time
91 91.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.72771e+00 4.18492e+01 1.47183e+01 1.43200e+01 -4.68343e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49547e+03 -3.18878e+02 4.34524e+02 1.28992e+02 -2.17490e+03
Pressure (bar)
1.50091e+02
Step Time
92 92.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.79661e+00 4.24535e+01 1.46307e+01 1.42801e+01 -4.68779e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49607e+03 -3.19415e+02 4.34348e+02 1.28356e+02 -2.17731e+03
Pressure (bar)
2.18741e+02
Step Time
93 93.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.13683e+01 4.18866e+01 1.46640e+01 1.43299e+01 -4.68196e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49523e+03 -3.20721e+02 4.32546e+02 1.28397e+02 -2.17744e+03
Pressure (bar)
1.03997e+02
Step Time
94 94.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.51269e+00 4.26444e+01 1.45549e+01 1.42753e+01 -4.68836e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49613e+03 -3.21148e+02 4.32635e+02 1.27602e+02 -2.18074e+03
Pressure (bar)
2.08740e+02
Step Time
95 95.00000
Step Time
96 96.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.44467e+00 4.16671e+01 1.45854e+01 1.43075e+01 -4.68425e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49554e+03 -3.21820e+02 4.31594e+02 1.27719e+02 -2.18373e+03
Pressure (bar)
1.34756e+02
Step Time
97 97.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.00047e+01 4.27234e+01 1.44816e+01 1.42739e+01 -4.68859e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49614e+03 -3.22957e+02 4.30749e+02 1.26823e+02 -2.18473e+03
Pressure (bar)
1.91935e+02
Step Time
98 98.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.45845e+00 4.15586e+01 1.45309e+01 1.43213e+01 -4.68271e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49530e+03 -3.23763e+02 4.29379e+02 1.27039e+02 -2.18746e+03
Pressure (bar)
8.66302e+01
Step Time
99 99.00000
Step Time
100 100.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.02488e+00 4.18210e+01 1.44726e+01 1.42946e+01 -4.68600e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49576e+03 -3.24108e+02 4.29280e+02 1.26571e+02 -2.19009e+03
Pressure (bar)
1.39661e+02
Step Time
101 101.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.07206e+01 4.15319e+01 1.44621e+01 1.43361e+01 -4.68134e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49507e+03 -3.26053e+02 4.26686e+02 1.26154e+02 -2.19192e+03
Pressure (bar)
3.48186e+01
Step Time
102 102.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.10979e+00 4.17880e+01 1.43889e+01 1.42993e+01 -4.68615e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49575e+03 -3.26340e+02 4.26776e+02 1.25560e+02 -2.19585e+03
Pressure (bar)
1.16434e+02
Step Time
103 103.00000
Step Time
104 104.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.62990e+00 4.13322e+01 1.43987e+01 1.43264e+01 -4.68295e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49529e+03 -3.27207e+02 4.25481e+02 1.25462e+02 -2.19755e+03
Pressure (bar)
5.32818e+01
Step Time
105 105.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.24094e+00 4.17950e+01 1.43401e+01 1.43040e+01 -4.68636e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49576e+03 -3.27685e+02 4.25210e+02 1.24913e+02 -2.19933e+03
Pressure (bar)
1.04803e+02
Step Time
106 106.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.47625e+00 4.12754e+01 1.43647e+01 1.43431e+01 -4.68182e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49511e+03 -3.28636e+02 4.23654e+02 1.24891e+02 -2.20042e+03
Pressure (bar)
1.64589e+01
Step Time
107 107.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.60275e+00 4.18873e+01 1.42921e+01 1.43105e+01 -4.68683e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49581e+03 -3.29027e+02 4.23620e+02 1.24225e+02 -2.20259e+03
Pressure (bar)
9.63192e+01
Step Time
108 108.00000
Step Time
109 109.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.00316e+00 4.12232e+01 1.43143e+01 1.43361e+01 -4.68361e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49535e+03 -3.29524e+02 4.22713e+02 1.24285e+02 -2.20468e+03
Pressure (bar)
3.78943e+01
Step Time
110 110.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.82799e+00 4.18953e+01 1.42452e+01 1.43223e+01 -4.68704e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49582e+03 -3.30512e+02 4.21771e+02 1.23471e+02 -2.20649e+03
Pressure (bar)
8.08106e+01
Step Time
111 111.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.54684e+00 4.10787e+01 1.42811e+01 1.43598e+01 -4.68240e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49517e+03 -3.31118e+02 4.20571e+02 1.23601e+02 -2.20853e+03
Pressure (bar)
-2.46937e+00
Step Time
112 112.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.43732e+00 4.20459e+01 1.42072e+01 1.43333e+01 -4.68762e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49589e+03 -3.31709e+02 4.20270e+02 1.22807e+02 -2.20919e+03
Pressure (bar)
7.51728e+01
Step Time
113 113.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.77284e+00 4.10531e+01 1.42642e+01 1.43869e+01 -4.68096e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49495e+03 -3.32407e+02 4.18732e+02 1.23069e+02 -2.21076e+03
Pressure (bar)
-4.42079e+01
Step Time
114 114.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.07581e+01 4.24037e+01 1.41717e+01 1.43453e+01 -4.68864e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49602e+03 -3.32827e+02 4.18867e+02 1.22128e+02 -2.21086e+03
Pressure (bar)
7.59155e+01
Step Time
115 115.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.23428e+01 4.12496e+01 1.42604e+01 1.44220e+01 -4.67907e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49467e+03 -3.33610e+02 4.16908e+02 1.22609e+02 -2.21117e+03
Pressure (bar)
-9.49666e+01
Step Time
116 116.00000
Step Time
117 117.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.68488e+00 4.11041e+01 1.41945e+01 1.43856e+01 -4.68468e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49546e+03 -3.33757e+02 4.17234e+02 1.22000e+02 -2.21730e+03
Pressure (bar)
2.70803e+00
Step Time
118 118.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.60577e+01 4.15006e+01 1.42032e+01 1.45192e+01 -4.67664e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49429e+03 -3.37741e+02 4.10687e+02 1.20536e+02 -2.21921e+03
Pressure (bar)
-2.13762e+02
Step Time
119 119.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.67496e+00 4.08984e+01 1.41179e+01 1.44688e+01 -4.68496e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49546e+03 -3.37823e+02 4.11386e+02 1.19700e+02 -2.22972e+03
Pressure (bar)
-5.60496e+01
Step Time
120 120.00000
Step Time
121 121.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.04131e+01 4.06125e+01 1.41575e+01 1.45339e+01 -4.67962e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49470e+03 -3.39015e+02 4.09029e+02 1.19467e+02 -2.23018e+03
Pressure (bar)
-1.46249e+02
Step Time
122 122.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.89620e+00 4.09217e+01 1.40985e+01 1.45048e+01 -4.68572e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49555e+03 -3.39197e+02 4.09328e+02 1.18792e+02 -2.23390e+03
Pressure (bar)
-5.07095e+01
Step Time
123 123.00000
Step Time
124 124.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.18019e+00 4.04031e+01 1.41303e+01 1.45420e+01 -4.68191e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49502e+03 -3.39710e+02 4.08118e+02 1.18831e+02 -2.23520e+03
Pressure (bar)
-1.25546e+02
Step Time
125 125.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.17605e+00 4.09804e+01 1.40889e+01 1.45306e+01 -4.68630e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49563e+03 -3.40066e+02 4.07968e+02 1.18201e+02 -2.23644e+03
Pressure (bar)
-5.89008e+01
Step Time
126 126.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.01083e+00 4.03416e+01 1.41374e+01 1.45808e+01 -4.68080e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49486e+03 -3.40634e+02 4.06482e+02 1.18351e+02 -2.23727e+03
Pressure (bar)
-1.59831e+02
Step Time
127 127.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.80911e+00 4.11537e+01 1.40806e+01 1.45582e+01 -4.68724e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49576e+03 -3.40918e+02 4.06645e+02 1.17574e+02 -2.23854e+03
Pressure (bar)
-5.77782e+01
Step Time
128 128.00000
Step Time
129 129.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.56293e+00 4.03161e+01 1.41150e+01 1.45901e+01 -4.68326e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49520e+03 -3.41226e+02 4.05731e+02 1.17742e+02 -2.24105e+03
Pressure (bar)
-1.26372e+02
Step Time
130 130.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.17922e+00 4.11563e+01 1.40796e+01 1.46134e+01 -4.68781e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49583e+03 -3.42325e+02 4.04293e+02 1.16607e+02 -2.24291e+03
Pressure (bar)
-7.36345e+01
Step Time
131 131.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.06344e+00 4.00963e+01 1.41311e+01 1.46595e+01 -4.68200e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49501e+03 -3.42706e+02 4.03039e+02 1.16885e+02 -2.24553e+03
Pressure (bar)
-1.72594e+02
Step Time
132 132.00000
Step Time
133 133.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.59623e+00 4.04297e+01 1.41041e+01 1.46535e+01 -4.68543e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49549e+03 -3.42950e+02 4.02954e+02 1.16404e+02 -2.24699e+03
Pressure (bar)
-1.19013e+02
Step Time
134 134.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.68516e+00 4.00088e+01 1.41463e+01 1.47067e+01 -4.68112e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49489e+03 -3.43600e+02 4.01342e+02 1.16360e+02 -2.24792e+03
Pressure (bar)
-2.02643e+02
Step Time
135 135.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.81534e+00 4.04651e+01 1.41076e+01 1.46928e+01 -4.68615e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49559e+03 -3.43812e+02 4.01471e+02 1.15751e+02 -2.24978e+03
Pressure (bar)
-1.22077e+02
Step Time
136 136.00000
Step Time
137 137.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.59452e+00 3.99661e+01 1.41368e+01 1.47245e+01 -4.68304e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49515e+03 -3.44136e+02 4.00555e+02 1.15812e+02 -2.25118e+03
Pressure (bar)
-1.78497e+02
Step Time
138 138.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.00385e+00 4.04684e+01 1.41151e+01 1.47331e+01 -4.68666e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49566e+03 -3.44608e+02 4.00049e+02 1.15149e+02 -2.25243e+03
Pressure (bar)
-1.28009e+02
Step Time
139 139.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.00769e+00 3.98258e+01 1.41577e+01 1.47763e+01 -4.68215e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49503e+03 -3.44995e+02 3.98854e+02 1.15290e+02 -2.25379e+03
Pressure (bar)
-2.09015e+02
Step Time
140 140.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.44325e+00 4.05673e+01 1.41228e+01 1.47714e+01 -4.68749e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49577e+03 -3.45324e+02 3.98779e+02 1.14567e+02 -2.25453e+03
Pressure (bar)
-1.27765e+02
Step Time
141 141.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.92218e+00 3.97577e+01 1.41838e+01 1.48292e+01 -4.68094e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49485e+03 -3.45764e+02 3.97249e+02 1.14851e+02 -2.25550e+03
Pressure (bar)
-2.44283e+02
Step Time
142 142.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.39853e+00 4.08250e+01 1.41308e+01 1.48104e+01 -4.68875e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49594e+03 -3.46011e+02 3.97577e+02 1.13956e+02 -2.25595e+03
Pressure (bar)
-1.21079e+02
Step Time
143 143.00000
Step Time
144 144.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.37107e+00 3.97494e+01 1.41725e+01 1.48469e+01 -4.68399e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49528e+03 -3.46258e+02 3.96599e+02 1.14209e+02 -2.25927e+03
Pressure (bar)
-2.00963e+02
Step Time
145 145.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.83125e+00 4.07417e+01 1.41778e+01 1.49332e+01 -4.68961e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49606e+03 -3.47834e+02 3.94015e+02 1.12528e+02 -2.26236e+03
Pressure (bar)
-1.48450e+02
Step Time
146 146.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.93234e+00 3.93957e+01 1.42400e+01 1.49868e+01 -4.68256e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49508e+03 -3.48144e+02 3.92633e+02 1.12931e+02 -2.26578e+03
Pressure (bar)
-2.63745e+02
Step Time
147 147.00000
Step Time
148 148.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.61711e+00 3.98243e+01 1.42176e+01 1.49856e+01 -4.68681e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49567e+03 -3.48359e+02 3.92638e+02 1.12375e+02 -2.26706e+03
Pressure (bar)
-1.95871e+02
Step Time
149 149.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.63373e+00 3.93079e+01 1.42734e+01 1.50454e+01 -4.68164e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49495e+03 -3.48822e+02 3.91100e+02 1.12489e+02 -2.26760e+03
Pressure (bar)
-2.91611e+02
Step Time
150 150.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.01528e+00 3.99161e+01 1.42375e+01 1.50349e+01 -4.68785e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49581e+03 -3.49003e+02 3.91376e+02 1.11779e+02 -2.26915e+03
Pressure (bar)
-1.92360e+02
Step Time
151 151.00000
Step Time
152 152.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.39652e+00 3.92696e+01 1.42741e+01 1.50706e+01 -4.68407e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49529e+03 -3.49245e+02 3.90452e+02 1.11932e+02 -2.27082e+03
Pressure (bar)
-2.58482e+02
Step Time
153 153.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.33194e+00 3.99297e+01 1.42673e+01 1.50988e+01 -4.68861e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49592e+03 -3.49767e+02 3.89796e+02 1.11104e+02 -2.27185e+03
Pressure (bar)
-1.97101e+02
Step Time
154 154.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.84352e+00 3.90864e+01 1.43196e+01 1.51477e+01 -4.68310e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49515e+03 -3.50062e+02 3.88549e+02 1.11369e+02 -2.27358e+03
Pressure (bar)
-2.92891e+02
Step Time
155 155.00000
Step Time
156 156.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.29251e+00 3.93473e+01 1.43047e+01 1.51488e+01 -4.68643e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49562e+03 -3.50217e+02 3.88562e+02 1.10939e+02 -2.27493e+03
Pressure (bar)
-2.40722e+02
Step Time
157 157.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.41414e+00 3.89644e+01 1.43646e+01 1.52234e+01 -4.68237e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49505e+03 -3.50825e+02 3.86745e+02 1.10814e+02 -2.27603e+03
Pressure (bar)
-3.23139e+02
Step Time
158 158.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.40864e+00 3.93152e+01 1.43400e+01 1.52181e+01 -4.68725e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49573e+03 -3.50963e+02 3.86960e+02 1.10253e+02 -2.27789e+03
Pressure (bar)
-2.44215e+02
Step Time
159 159.00000
Step Time
160 160.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.46026e+00 3.89034e+01 1.43759e+01 1.52582e+01 -4.68429e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49532e+03 -3.51247e+02 3.85982e+02 1.10288e+02 -2.27898e+03
Pressure (bar)
-2.99287e+02
Step Time
161 161.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.53415e+00 3.92961e+01 1.43684e+01 1.52719e+01 -4.68787e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49582e+03 -3.51507e+02 3.85768e+02 1.09744e+02 -2.28003e+03
Pressure (bar)
-2.46632e+02
Step Time
162 162.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.85662e+00 3.87677e+01 1.44171e+01 1.53231e+01 -4.68356e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49522e+03 -3.51834e+02 3.84524e+02 1.09862e+02 -2.28098e+03
Pressure (bar)
-3.25655e+02
Step Time
163 163.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.83156e+00 3.93445e+01 1.43973e+01 1.53266e+01 -4.68879e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49595e+03 -3.52039e+02 3.84610e+02 1.09211e+02 -2.28195e+03
Pressure (bar)
-2.44634e+02
Step Time
164 164.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.68953e+00 3.86861e+01 1.44625e+01 1.53907e+01 -4.68249e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49507e+03 -3.52400e+02 3.83050e+02 1.09478e+02 -2.28240e+03
Pressure (bar)
-3.58000e+02
Step Time
165 165.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.50870e+00 3.95181e+01 1.44265e+01 1.53827e+01 -4.69013e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49614e+03 -3.52564e+02 3.83493e+02 1.08642e+02 -2.28342e+03
Pressure (bar)
-2.36386e+02
Step Time
166 166.00000
Step Time
167 167.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.24695e+00 3.86519e+01 1.44690e+01 1.54215e+01 -4.68553e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49549e+03 -3.52760e+02 3.82512e+02 1.08889e+02 -2.28575e+03
Pressure (bar)
-3.14817e+02
Step Time
168 168.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.00177e+00 3.95298e+01 1.44853e+01 1.54837e+01 -4.69120e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49629e+03 -3.53429e+02 3.81484e+02 1.07793e+02 -2.28663e+03
Pressure (bar)
-2.42691e+02
Step Time
169 169.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.75687e+00 3.83975e+01 1.45461e+01 1.55377e+01 -4.68443e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49534e+03 -3.53674e+02 3.80119e+02 1.08190e+02 -2.28916e+03
Pressure (bar)
-3.57227e+02
Step Time
170 170.00000
Step Time
171 171.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.33745e+00 3.87555e+01 1.45335e+01 1.55430e+01 -4.68857e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49592e+03 -3.53827e+02 3.80197e+02 1.07678e+02 -2.29039e+03
Pressure (bar)
-2.92250e+02
Step Time
172 172.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.40149e+00 3.82905e+01 1.45976e+01 1.56129e+01 -4.68361e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49523e+03 -3.54229e+02 3.78613e+02 1.07770e+02 -2.29086e+03
Pressure (bar)
-3.85730e+02
Step Time
173 173.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.61817e+00 3.87946e+01 1.45731e+01 1.56106e+01 -4.68966e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49608e+03 -3.54361e+02 3.78952e+02 1.07101e+02 -2.29248e+03
Pressure (bar)
-2.88743e+02
Step Time
174 174.00000
Step Time
175 175.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.28996e+00 3.82410e+01 1.46125e+01 1.56501e+01 -4.68603e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49557e+03 -3.54563e+02 3.78018e+02 1.07246e+02 -2.29376e+03
Pressure (bar)
-3.53237e+02
Step Time
176 176.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.86806e+00 3.87937e+01 1.46160e+01 1.56809e+01 -4.69050e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49620e+03 -3.54886e+02 3.77675e+02 1.06548e+02 -2.29459e+03
Pressure (bar)
-2.89783e+02
Step Time
177 177.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.72017e+00 3.80701e+01 1.46703e+01 1.57331e+01 -4.68519e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49546e+03 -3.55131e+02 3.76428e+02 1.06804e+02 -2.29585e+03
Pressure (bar)
-3.83308e+02
Step Time
178 178.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.42292e+00 3.89093e+01 1.46544e+01 1.57449e+01 -4.69170e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49637e+03 -3.55348e+02 3.76580e+02 1.06015e+02 -2.29608e+03
Pressure (bar)
-2.83673e+02
Step Time
179 179.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.70372e+00 3.79841e+01 1.47281e+01 1.58123e+01 -4.68393e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49529e+03 -3.55632e+02 3.74937e+02 1.06455e+02 -2.29698e+03
Pressure (bar)
-4.19541e+02
Step Time
180 180.00000
Step Time
181 181.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.08936e+00 3.81596e+01 1.47085e+01 1.58089e+01 -4.68867e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49595e+03 -3.55711e+02 3.75261e+02 1.05949e+02 -2.29937e+03
Pressure (bar)
-3.41608e+02
Step Time
182 182.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
1.01889e+01 3.78494e+01 1.48529e+01 1.59921e+01 -4.68301e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49516e+03 -3.56758e+02 3.71713e+02 1.05477e+02 -2.30053e+03
Pressure (bar)
-4.74206e+02
Step Time
183 183.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.15950e+00 3.79787e+01 1.48199e+01 1.59804e+01 -4.69007e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49615e+03 -3.56821e+02 3.72351e+02 1.04775e+02 -2.30459e+03
Pressure (bar)
-3.53328e+02
Step Time
184 184.00000
Step Time
185 185.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.04375e+00 3.75544e+01 1.48872e+01 1.60563e+01 -4.68584e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49556e+03 -3.57194e+02 3.70804e+02 1.04795e+02 -2.30530e+03
Pressure (bar)
-4.32740e+02
Step Time
186 186.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.31624e+00 3.79552e+01 1.48719e+01 1.60604e+01 -4.69108e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49629e+03 -3.57307e+02 3.71083e+02 1.04212e+02 -2.30679e+03
Pressure (bar)
-3.49561e+02
Step Time
187 187.00000
Step Time
188 188.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.20697e+00 3.75106e+01 1.49115e+01 1.61018e+01 -4.68797e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49586e+03 -3.57493e+02 3.70186e+02 1.04312e+02 -2.30781e+03
Pressure (bar)
-4.06560e+02
Step Time
189 189.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.46474e+00 3.79224e+01 1.49197e+01 1.61328e+01 -4.69186e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49641e+03 -3.57728e+02 3.69949e+02 1.03731e+02 -2.30871e+03
Pressure (bar)
-3.50753e+02
Step Time
190 190.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.56564e+00 3.73442e+01 1.49730e+01 1.61863e+01 -4.68730e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49577e+03 -3.57950e+02 3.68766e+02 1.03922e+02 -2.30965e+03
Pressure (bar)
-4.32933e+02
Step Time
191 191.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.80416e+00 3.79682e+01 1.49653e+01 1.62026e+01 -4.69295e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49656e+03 -3.58122e+02 3.68911e+02 1.03244e+02 -2.31028e+03
Pressure (bar)
-3.46146e+02
Step Time
192 192.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.35485e+00 3.72368e+01 1.50354e+01 1.62695e+01 -4.68626e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49563e+03 -3.58374e+02 3.67377e+02 1.03593e+02 -2.31082e+03
Pressure (bar)
-4.65154e+02
Step Time
193 193.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.55332e+00 3.81487e+01 1.50102e+01 1.62728e+01 -4.69449e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49678e+03 -3.58508e+02 3.67931e+02 1.02722e+02 -2.31134e+03
Pressure (bar)
-3.34880e+02
Step Time
194 194.00000
Step Time
195 195.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.04658e+00 3.72202e+01 1.50553e+01 1.63132e+01 -4.68958e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49609e+03 -3.58649e+02 3.66934e+02 1.03018e+02 -2.31385e+03
Pressure (bar)
-4.17819e+02
Step Time
196 196.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.04146e+00 3.80831e+01 1.51189e+01 1.64318e+01 -4.69590e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49698e+03 -3.59321e+02 3.65602e+02 1.01775e+02 -2.31495e+03
Pressure (bar)
-3.42906e+02
Step Time
197 197.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.43947e+00 3.68836e+01 1.51816e+01 1.64865e+01 -4.68888e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49600e+03 -3.59495e+02 3.64241e+02 1.02220e+02 -2.31774e+03
Pressure (bar)
-4.60142e+02
Step Time
198 198.00000
Step Time
199 199.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.29423e+00 3.72878e+01 1.51790e+01 1.65033e+01 -4.69332e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49663e+03 -3.59630e+02 3.64336e+02 1.01683e+02 -2.31867e+03
Pressure (bar)
-3.91108e+02
Step Time
200 200.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.81448e+00 3.67558e+01 1.52417e+01 1.65677e+01 -4.68845e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49595e+03 -3.59870e+02 3.63001e+02 1.01869e+02 -2.31926e+03
Pressure (bar)
-4.80233e+02
Step Time
201 201.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.73243e+00 3.73782e+01 1.52294e+01 1.65792e+01 -4.69475e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49683e+03 -3.59999e+02 3.63332e+02 1.01174e+02 -2.32010e+03
Pressure (bar)
-3.81532e+02
Step Time
202 202.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.56372e+00 3.66687e+01 1.53054e+01 1.66517e+01 -4.68767e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49584e+03 -3.60240e+02 3.61716e+02 1.01553e+02 -2.32031e+03
Pressure (bar)
-5.07817e+02
Step Time
203 203.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.67677e+00 3.76243e+01 1.52782e+01 1.66544e+01 -4.69661e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49709e+03 -3.60355e+02 3.62406e+02 1.00638e+02 -2.32087e+03
Pressure (bar)
-3.65498e+02
Step Time
204 204.00000
Step Time
205 205.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.98822e+00 3.66400e+01 1.53250e+01 1.66957e+01 -4.69149e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49638e+03 -3.60481e+02 3.61389e+02 1.00957e+02 -2.32356e+03
Pressure (bar)
-4.51742e+02
Step Time
206 206.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.38082e+00 3.75838e+01 1.54127e+01 1.68468e+01 -4.69844e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49736e+03 -3.61198e+02 3.59836e+02 9.95839e+01 -2.32461e+03
Pressure (bar)
-3.72328e+02
Step Time
207 207.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.29361e+00 3.62631e+01 1.54768e+01 1.69015e+01 -4.69115e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49634e+03 -3.61349e+02 3.58463e+02 1.00061e+02 -2.32792e+03
Pressure (bar)
-4.92627e+02
Step Time
208 208.00000
Step Time
209 209.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.38196e+00 3.67187e+01 1.54793e+01 1.69254e+01 -4.69581e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49699e+03 -3.61495e+02 3.58529e+02 9.94926e+01 -2.32866e+03
Pressure (bar)
-4.20750e+02
Step Time
210 210.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.65265e+00 3.61242e+01 1.55412e+01 1.69868e+01 -4.69073e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49629e+03 -3.61689e+02 3.57253e+02 9.97298e+01 -2.32938e+03
Pressure (bar)
-5.12378e+02
Step Time
211 211.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.90668e+00 3.68298e+01 1.55323e+01 1.70037e+01 -4.69731e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49721e+03 -3.61822e+02 3.57588e+02 9.90061e+01 -2.32986e+03
Pressure (bar)
-4.10069e+02
Step Time
212 212.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.39408e+00 3.60268e+01 1.56095e+01 1.70752e+01 -4.68992e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49618e+03 -3.62026e+02 3.55990e+02 9.94328e+01 -2.33037e+03
Pressure (bar)
-5.40477e+02
Step Time
213 213.00000
Step Time
214 214.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.90729e+00 3.61843e+01 1.55959e+01 1.70774e+01 -4.69460e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49683e+03 -3.62084e+02 3.56357e+02 9.89569e+01 -2.33253e+03
Pressure (bar)
-4.63848e+02
Step Time
215 215.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.82765e+00 3.57498e+01 1.57682e+01 1.72909e+01 -4.69041e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49626e+03 -3.62846e+02 3.53140e+02 9.84803e+01 -2.33454e+03
Pressure (bar)
-5.71742e+02
Step Time
216 216.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.12669e+00 3.60657e+01 1.57465e+01 1.72907e+01 -4.69708e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49719e+03 -3.62910e+02 3.53730e+02 9.78249e+01 -2.33701e+03
Pressure (bar)
-4.60097e+02
Step Time
217 217.00000
Step Time
218 218.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.25830e+00 3.56041e+01 1.58000e+01 1.73464e+01 -4.69342e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49668e+03 -3.63077e+02 3.52680e+02 9.79549e+01 -2.33781e+03
Pressure (bar)
-5.26304e+02
Step Time
219 219.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.40575e+00 3.60908e+01 1.58034e+01 1.73722e+01 -4.69834e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49737e+03 -3.63214e+02 3.52784e+02 9.73740e+01 -2.33845e+03
Pressure (bar)
-4.51688e+02
Step Time
220 220.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.64497e+00 3.54651e+01 1.58683e+01 1.74354e+01 -4.69297e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49662e+03 -3.63387e+02 3.51489e+02 9.76423e+01 -2.33916e+03
Pressure (bar)
-5.47892e+02
Step Time
221 221.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.99503e+00 3.62200e+01 1.58591e+01 1.74532e+01 -4.69994e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49760e+03 -3.63511e+02 3.51889e+02 9.69005e+01 -2.33949e+03
Pressure (bar)
-4.39623e+02
Step Time
222 222.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.44834e+00 3.53724e+01 1.59404e+01 1.75273e+01 -4.69213e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49651e+03 -3.63694e+02 3.50246e+02 9.73661e+01 -2.34000e+03
Pressure (bar)
-5.76931e+02
Step Time
223 223.00000
Step Time
224 224.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.87076e+00 3.55326e+01 1.59256e+01 1.75292e+01 -4.69708e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49720e+03 -3.63747e+02 3.50661e+02 9.68759e+01 -2.34225e+03
Pressure (bar)
-4.95655e+02
Step Time
225 225.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.00613e+00 3.51268e+01 1.60950e+01 1.77339e+01 -4.69248e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49657e+03 -3.64387e+02 3.47657e+02 9.65337e+01 -2.34350e+03
Pressure (bar)
-6.07522e+02
Step Time
226 226.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.11537e+00 3.54405e+01 1.60705e+01 1.77322e+01 -4.69957e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49756e+03 -3.64446e+02 3.48324e+02 9.58565e+01 -2.34617e+03
Pressure (bar)
-4.88996e+02
Step Time
227 227.00000
Step Time
228 228.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.26800e+00 3.49589e+01 1.61272e+01 1.77903e+01 -4.69567e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49702e+03 -3.64599e+02 3.47245e+02 9.60097e+01 -2.34692e+03
Pressure (bar)
-5.59621e+02
Step Time
229 229.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.43009e+00 3.54787e+01 1.61289e+01 1.78153e+01 -4.70091e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49776e+03 -3.64724e+02 3.47418e+02 9.54182e+01 -2.34749e+03
Pressure (bar)
-4.79604e+02
Step Time
230 230.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.70526e+00 3.48245e+01 1.61980e+01 1.78814e+01 -4.69518e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49696e+03 -3.64883e+02 3.46076e+02 9.57172e+01 -2.34813e+03
Pressure (bar)
-5.81999e+02
Step Time
231 231.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.09414e+00 3.56318e+01 1.61856e+01 1.78975e+01 -4.70262e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49800e+03 -3.64995e+02 3.46568e+02 9.49550e+01 -2.34836e+03
Pressure (bar)
-4.65806e+02
Step Time
232 232.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.61467e+00 3.47453e+01 1.62726e+01 1.79754e+01 -4.69427e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49684e+03 -3.65163e+02 3.44849e+02 9.54626e+01 -2.34877e+03
Pressure (bar)
-6.12399e+02
Step Time
233 233.00000
Step Time
234 234.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.83666e+00 3.48953e+01 1.62552e+01 1.79757e+01 -4.69957e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49758e+03 -3.65212e+02 3.45328e+02 9.49554e+01 -2.35124e+03
Pressure (bar)
-5.25019e+02
Step Time
235 235.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.29166e+00 3.45110e+01 1.64341e+01 1.81890e+01 -4.69459e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49689e+03 -3.65810e+02 3.42276e+02 9.46581e+01 -2.35204e+03
Pressure (bar)
-6.44260e+02
Step Time
236 236.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.11001e+00 3.48140e+01 1.64051e+01 1.81843e+01 -4.70222e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49796e+03 -3.65864e+02 3.43038e+02 9.39541e+01 -2.35502e+03
Pressure (bar)
-5.16413e+02
Step Time
237 237.00000
Step Time
238 238.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.30956e+00 3.43098e+01 1.64657e+01 1.82452e+01 -4.69800e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49737e+03 -3.66007e+02 3.41915e+02 9.41311e+01 -2.35570e+03
Pressure (bar)
-5.92352e+02
Step Time
239 239.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.46715e+00 3.48699e+01 1.64637e+01 1.82675e+01 -4.70365e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49816e+03 -3.66119e+02 3.42175e+02 9.35262e+01 -2.35622e+03
Pressure (bar)
-5.05535e+02
Step Time
240 240.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.81923e+00 3.41847e+01 1.65378e+01 1.83371e+01 -4.69746e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49730e+03 -3.66266e+02 3.40765e+02 9.38594e+01 -2.35676e+03
Pressure (bar)
-6.15826e+02
Step Time
241 241.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.22489e+00 3.50550e+01 1.65202e+01 1.83496e+01 -4.70548e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49842e+03 -3.66369e+02 3.41372e+02 9.30722e+01 -2.35690e+03
Pressure (bar)
-4.89844e+02
Step Time
242 242.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.87649e+00 3.41273e+01 1.66141e+01 1.84322e+01 -4.69644e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49717e+03 -3.66524e+02 3.39551e+02 9.36272e+01 -2.35716e+03
Pressure (bar)
-6.48093e+02
Step Time
243 243.00000
Step Time
244 244.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.80525e+00 3.42577e+01 1.65927e+01 1.84296e+01 -4.70217e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49797e+03 -3.66569e+02 3.40107e+02 9.30989e+01 -2.35995e+03
Pressure (bar)
-5.53120e+02
Step Time
245 245.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.70190e+00 3.39036e+01 1.67854e+01 1.86572e+01 -4.69676e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49722e+03 -3.67151e+02 3.36906e+02 9.28207e+01 -2.36030e+03
Pressure (bar)
-6.82128e+02
Step Time
246 246.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.11187e+00 3.41862e+01 1.67500e+01 1.86479e+01 -4.70503e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49838e+03 -3.67201e+02 3.37784e+02 9.20845e+01 -2.36372e+03
Pressure (bar)
-5.42659e+02
Step Time
247 247.00000
Step Time
248 248.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.38685e+00 3.36574e+01 1.68149e+01 1.87119e+01 -4.70044e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49774e+03 -3.67334e+02 3.36600e+02 9.22874e+01 -2.36432e+03
Pressure (bar)
-6.24985e+02
Step Time
249 249.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.52178e+00 3.42655e+01 1.68075e+01 1.87299e+01 -4.70656e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49860e+03 -3.67436e+02 3.36962e+02 9.16660e+01 -2.36479e+03
Pressure (bar)
-5.29910e+02
Step Time
250 250.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.99522e+00 3.35467e+01 1.68875e+01 1.88034e+01 -4.69980e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49766e+03 -3.67574e+02 3.35467e+02 9.20371e+01 -2.36519e+03
Pressure (bar)
-6.49940e+02
Step Time
251 251.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.39717e+00 3.44919e+01 1.68625e+01 1.88105e+01 -4.70854e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49888e+03 -3.67667e+02 3.36208e+02 9.12194e+01 -2.36526e+03
Pressure (bar)
-5.11979e+02
Step Time
252 252.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.25189e+00 3.35208e+01 1.69647e+01 1.88985e+01 -4.69865e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49750e+03 -3.67810e+02 3.34259e+02 9.18294e+01 -2.36529e+03
Pressure (bar)
-6.84632e+02
Step Time
253 253.00000
Step Time
254 254.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.77601e+00 3.36195e+01 1.69379e+01 1.88918e+01 -4.70490e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49837e+03 -3.67852e+02 3.34910e+02 9.12747e+01 -2.36852e+03
Pressure (bar)
-5.80318e+02
Step Time
255 255.00000
Step Time
256 256.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.50749e+00 3.32432e+01 1.70418e+01 1.90135e+01 -4.70193e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49797e+03 -3.68146e+02 3.33192e+02 9.11349e+01 -2.36968e+03
Pressure (bar)
-6.48432e+02
Step Time
257 257.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.89219e+00 3.35558e+01 1.70323e+01 1.90223e+01 -4.70656e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49861e+03 -3.68212e+02 3.33519e+02 9.06846e+01 -2.37083e+03
Pressure (bar)
-5.74399e+02
Step Time
258 258.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.97147e+00 3.31209e+01 1.71201e+01 1.91139e+01 -4.70166e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49793e+03 -3.68403e+02 3.31984e+02 9.08226e+01 -2.37091e+03
Pressure (bar)
-6.68143e+02
Step Time
259 259.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.22599e+00 3.36161e+01 1.70989e+01 1.91170e+01 -4.70830e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49886e+03 -3.68473e+02 3.32565e+02 9.02126e+01 -2.37221e+03
Pressure (bar)
-5.61425e+02
Step Time
260 260.00000
Step Time
261 261.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.88882e+00 3.30873e+01 1.71466e+01 1.91619e+01 -4.70462e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49835e+03 -3.68556e+02 3.31689e+02 9.03925e+01 -2.37325e+03
Pressure (bar)
-6.26692e+02
Step Time
262 262.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.58479e+00 3.36461e+01 1.71687e+01 1.92145e+01 -4.70974e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49907e+03 -3.68737e+02 3.31548e+02 8.97611e+01 -2.37359e+03
Pressure (bar)
-5.54486e+02
Step Time
263 263.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.14421e+00 3.29037e+01 1.72310e+01 1.92703e+01 -4.70434e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49832e+03 -3.68829e+02 3.30386e+02 9.00577e+01 -2.37486e+03
Pressure (bar)
-6.48359e+02
Step Time
264 264.00000
Step Time
265 265.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.82640e+00 3.31629e+01 1.72292e+01 1.92845e+01 -4.70791e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49882e+03 -3.68900e+02 3.30546e+02 8.96900e+01 -2.37569e+03
Pressure (bar)
-5.93230e+02
Step Time
266 266.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.39797e+00 3.27689e+01 1.73030e+01 1.93632e+01 -4.70426e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49831e+03 -3.69064e+02 3.29275e+02 8.97550e+01 -2.37622e+03
Pressure (bar)
-6.64537e+02
Step Time
267 267.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.02643e+00 3.31768e+01 1.72925e+01 1.93735e+01 -4.70936e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49903e+03 -3.69139e+02 3.29623e+02 8.92652e+01 -2.37712e+03
Pressure (bar)
-5.84222e+02
Step Time
268 268.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.89422e+00 3.26604e+01 1.73732e+01 1.94523e+01 -4.70383e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49826e+03 -3.69283e+02 3.28183e+02 8.94983e+01 -2.37719e+03
Pressure (bar)
-6.85836e+02
Step Time
269 269.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.50965e+00 3.32990e+01 1.73487e+01 1.94547e+01 -4.71113e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49928e+03 -3.69360e+02 3.28828e+02 8.88409e+01 -2.37807e+03
Pressure (bar)
-5.69239e+02
Step Time
270 270.00000
Step Time
271 271.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.81036e+00 3.26574e+01 1.73964e+01 1.94973e+01 -4.70704e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49871e+03 -3.69428e+02 3.27939e+02 8.90604e+01 -2.37949e+03
Pressure (bar)
-6.40104e+02
Step Time
272 272.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.00236e+00 3.33293e+01 1.74404e+01 1.95821e+01 -4.71286e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49953e+03 -3.69693e+02 3.27474e+02 8.82701e+01 -2.37984e+03
Pressure (bar)
-5.63276e+02
Step Time
273 273.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.04724e+00 3.24204e+01 1.75049e+01 1.96371e+01 -4.70687e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49870e+03 -3.69771e+02 3.26264e+02 8.86147e+01 -2.38169e+03
Pressure (bar)
-6.65290e+02
Step Time
274 274.00000
Step Time
275 275.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.92670e+00 3.27538e+01 1.75041e+01 1.96550e+01 -4.71083e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49925e+03 -3.69856e+02 3.26410e+02 8.82045e+01 -2.38237e+03
Pressure (bar)
-6.04638e+02
Step Time
276 276.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.31035e+00 3.22940e+01 1.75697e+01 1.97201e+01 -4.70666e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49867e+03 -3.69974e+02 3.25249e+02 8.83567e+01 -2.38285e+03
Pressure (bar)
-6.81746e+02
Step Time
277 277.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.23003e+00 3.28159e+01 1.75577e+01 1.97315e+01 -4.71230e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49946e+03 -3.70060e+02 3.25624e+02 8.78227e+01 -2.38345e+03
Pressure (bar)
-5.93721e+02
Step Time
278 278.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.84130e+00 3.21899e+01 1.76369e+01 1.98045e+01 -4.70611e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49860e+03 -3.70175e+02 3.24188e+02 8.81270e+01 -2.38369e+03
Pressure (bar)
-7.04561e+02
Step Time
279 279.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.90162e+00 3.30022e+01 1.76076e+01 1.98052e+01 -4.71417e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49973e+03 -3.70258e+02 3.24914e+02 8.74183e+01 -2.38405e+03
Pressure (bar)
-5.76474e+02
Step Time
280 280.00000
Step Time
281 281.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.74972e+00 3.22202e+01 1.76569e+01 1.98471e+01 -4.70962e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49909e+03 -3.70316e+02 3.23988e+02 8.76739e+01 -2.38599e+03
Pressure (bar)
-6.53910e+02
Step Time
282 282.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.56535e+00 3.29862e+01 1.77558e+01 2.00092e+01 -4.71652e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50007e+03 -3.70777e+02 3.22660e+02 8.65443e+01 -2.38705e+03
Pressure (bar)
-5.75671e+02
Step Time
283 283.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.96932e+00 3.18680e+01 1.78243e+01 2.00651e+01 -4.70982e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49914e+03 -3.70844e+02 3.21376e+02 8.69360e+01 -2.38965e+03
Pressure (bar)
-6.86727e+02
Step Time
284 284.00000
Step Time
285 285.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.08535e+00 3.22924e+01 1.78240e+01 2.00865e+01 -4.71426e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49976e+03 -3.70945e+02 3.21507e+02 8.64763e+01 -2.39015e+03
Pressure (bar)
-6.18276e+02
Step Time
286 286.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.24283e+00 3.17388e+01 1.78875e+01 2.01455e+01 -4.70952e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49910e+03 -3.71036e+02 3.20359e+02 8.66902e+01 -2.39078e+03
Pressure (bar)
-7.03276e+02
Step Time
287 287.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.52444e+00 3.24046e+01 1.78720e+01 2.01564e+01 -4.71582e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49999e+03 -3.71132e+02 3.20779e+02 8.61074e+01 -2.39099e+03
Pressure (bar)
-6.05525e+02
Step Time
288 288.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.82305e+00 3.16366e+01 1.79534e+01 2.02274e+01 -4.70884e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49901e+03 -3.71226e+02 3.19288e+02 8.64752e+01 -2.39154e+03
Pressure (bar)
-7.28091e+02
Step Time
289 289.00000
Step Time
290 290.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.71069e+00 3.18501e+01 1.79341e+01 2.02244e+01 -4.71334e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49964e+03 -3.71271e+02 3.19708e+02 8.60908e+01 -2.39311e+03
Pressure (bar)
-6.54762e+02
Step Time
291 291.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.33790e+00 3.14724e+01 1.80686e+01 2.03773e+01 -4.70899e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49904e+03 -3.71590e+02 3.17415e+02 8.59507e+01 -2.39372e+03
Pressure (bar)
-7.52247e+02
Step Time
292 292.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.89483e+00 3.18320e+01 1.80356e+01 2.03668e+01 -4.71553e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49996e+03 -3.71644e+02 3.18102e+02 8.54157e+01 -2.39567e+03
Pressure (bar)
-6.43981e+02
Step Time
293 293.00000
Step Time
294 294.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.03299e+00 3.13996e+01 1.80899e+01 2.04193e+01 -4.71193e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49946e+03 -3.71730e+02 3.17125e+02 8.55460e+01 -2.39629e+03
Pressure (bar)
-7.09371e+02
Step Time
295 295.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.14421e+00 3.18850e+01 1.80822e+01 2.04339e+01 -4.71684e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50015e+03 -3.71824e+02 3.17358e+02 8.50720e+01 -2.39671e+03
Pressure (bar)
-6.34031e+02
Step Time
296 296.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.38071e+00 3.12836e+01 1.81505e+01 2.04957e+01 -4.71150e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49940e+03 -3.71910e+02 3.16114e+02 8.53195e+01 -2.39728e+03
Pressure (bar)
-7.28947e+02
Step Time
297 297.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.67658e+00 3.20384e+01 1.81257e+01 2.04986e+01 -4.71850e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50038e+03 -3.72000e+02 3.16671e+02 8.47079e+01 -2.39739e+03
Pressure (bar)
-6.19078e+02
Step Time
298 298.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.10991e+00 3.12039e+01 1.82145e+01 2.05743e+01 -4.71065e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49929e+03 -3.72088e+02 3.15042e+02 8.51240e+01 -2.39782e+03
Pressure (bar)
-7.56264e+02
Step Time
299 299.00000
Step Time
300 300.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.69899e+00 3.14154e+01 1.81888e+01 2.05660e+01 -4.71566e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49999e+03 -3.72132e+02 3.15557e+02 8.47163e+01 -2.39970e+03
Pressure (bar)
-6.73644e+02
Step Time
301 301.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.77246e+00 3.10592e+01 1.83316e+01 2.07263e+01 -4.71071e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49931e+03 -3.72458e+02 3.13058e+02 8.45853e+01 -2.39994e+03
Pressure (bar)
-7.83215e+02
Step Time
302 302.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.91568e+00 3.14222e+01 1.82893e+01 2.07084e+01 -4.71802e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50033e+03 -3.72510e+02 3.13884e+02 8.40143e+01 -2.40233e+03
Pressure (bar)
-6.60996e+02
Step Time
303 303.00000
Step Time
304 304.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.13054e+00 3.09536e+01 1.83475e+01 2.07631e+01 -4.71394e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49976e+03 -3.72593e+02 3.12824e+02 8.41694e+01 -2.40288e+03
Pressure (bar)
-7.34247e+02
Step Time
305 305.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.21775e+00 3.15054e+01 1.83312e+01 2.07699e+01 -4.71941e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50053e+03 -3.72680e+02 3.13178e+02 8.36768e+01 -2.40325e+03
Pressure (bar)
-6.49061e+02
Step Time
306 306.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.57615e+00 3.08530e+01 1.84053e+01 2.08353e+01 -4.71338e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49969e+03 -3.72761e+02 3.11819e+02 8.39613e+01 -2.40371e+03
Pressure (bar)
-7.55747e+02
Step Time
307 307.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.86864e+00 3.17079e+01 1.83697e+01 2.08290e+01 -4.72119e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50079e+03 -3.72848e+02 3.12536e+02 8.33167e+01 -2.40373e+03
Pressure (bar)
-6.31615e+02
Step Time
308 308.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.50483e+00 3.08039e+01 1.84674e+01 2.09103e+01 -4.71233e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49955e+03 -3.72928e+02 3.10742e+02 8.37870e+01 -2.40397e+03
Pressure (bar)
-7.85972e+02
Step Time
309 309.00000
Step Time
310 310.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.68743e+00 3.10013e+01 1.84341e+01 2.08958e+01 -4.71795e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50034e+03 -3.72972e+02 3.11369e+02 8.33512e+01 -2.40629e+03
Pressure (bar)
-6.92454e+02
Step Time
311 311.00000
Step Time
312 312.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.24791e+00 3.06750e+01 1.85102e+01 2.09802e+01 -4.71512e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49995e+03 -3.73143e+02 3.09986e+02 8.32846e+01 -2.40712e+03
Pressure (bar)
-7.52619e+02
Step Time
313 313.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.77625e+00 3.09954e+01 1.84933e+01 2.09799e+01 -4.71933e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50054e+03 -3.73202e+02 3.10312e+02 8.29242e+01 -2.40798e+03
Pressure (bar)
-6.85300e+02
Step Time
314 314.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.60947e+00 3.05803e+01 1.85676e+01 2.10532e+01 -4.71482e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.49991e+03 -3.73322e+02 3.08947e+02 8.30401e+01 -2.40815e+03
Pressure (bar)
-7.69954e+02
Step Time
315 315.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.03548e+00 3.10799e+01 1.85370e+01 2.10448e+01 -4.72088e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50076e+03 -3.73387e+02 3.09525e+02 8.25522e+01 -2.40909e+03
Pressure (bar)
-6.72254e+02
Step Time
316 316.00000
Step Time
317 317.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.78143e+00 3.06110e+01 1.85803e+01 2.10835e+01 -4.71749e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50029e+03 -3.73437e+02 3.08720e+02 8.26954e+01 -2.40997e+03
Pressure (bar)
-7.31821e+02
Step Time
318 318.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.33212e+00 3.11346e+01 1.85887e+01 2.11192e+01 -4.72222e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50096e+03 -3.73594e+02 3.08575e+02 8.21601e+01 -2.41036e+03
Pressure (bar)
-6.64532e+02
Step Time
319 319.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.97766e+00 3.04623e+01 1.86469e+01 2.11688e+01 -4.71724e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50026e+03 -3.73648e+02 3.07492e+02 8.23971e+01 -2.41148e+03
Pressure (bar)
-7.50823e+02
Step Time
320 320.00000
Step Time
321 321.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.74085e+00 3.07318e+01 1.86377e+01 2.11741e+01 -4.72053e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50072e+03 -3.73710e+02 3.07657e+02 8.20947e+01 -2.41212e+03
Pressure (bar)
-6.99559e+02
Step Time
322 322.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.17945e+00 3.03642e+01 1.86971e+01 2.12334e+01 -4.71708e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50024e+03 -3.73810e+02 3.06549e+02 8.21634e+01 -2.41258e+03
Pressure (bar)
-7.64735e+02
Step Time
323 323.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.90729e+00 3.07819e+01 1.86774e+01 2.12325e+01 -4.72180e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50090e+03 -3.73879e+02 3.06905e+02 8.17632e+01 -2.41324e+03
Pressure (bar)
-6.89906e+02
Step Time
324 324.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.57349e+00 3.02779e+01 1.87482e+01 2.12974e+01 -4.71662e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50018e+03 -3.73966e+02 3.05588e+02 8.19578e+01 -2.41342e+03
Pressure (bar)
-7.83677e+02
Step Time
325 325.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.30902e+00 3.09243e+01 1.87121e+01 2.12860e+01 -4.72340e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50113e+03 -3.74039e+02 3.06244e+02 8.14237e+01 -2.41400e+03
Pressure (bar)
-6.74628e+02
Step Time
326 326.00000
Step Time
327 327.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.72353e+00 3.03403e+01 1.87565e+01 2.13237e+01 -4.71956e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50060e+03 -3.74079e+02 3.05409e+02 8.16021e+01 -2.41524e+03
Pressure (bar)
-7.40708e+02
Step Time
328 328.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.64865e+00 3.09493e+01 1.87849e+01 2.13890e+01 -4.72490e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50135e+03 -3.74328e+02 3.04823e+02 8.08980e+01 -2.41591e+03
Pressure (bar)
-6.70938e+02
Step Time
329 329.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.96060e+00 3.01327e+01 1.88473e+01 2.14403e+01 -4.71924e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50056e+03 -3.74374e+02 3.03657e+02 8.11760e+01 -2.41744e+03
Pressure (bar)
-7.67091e+02
Step Time
330 330.00000
Step Time
331 331.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.80692e+00 3.04645e+01 1.88352e+01 2.14442e+01 -4.72294e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50108e+03 -3.74444e+02 3.03846e+02 8.08427e+01 -2.41801e+03
Pressure (bar)
-7.09130e+02
Step Time
332 332.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.19506e+00 3.00393e+01 1.88932e+01 2.14987e+01 -4.71894e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50052e+03 -3.74522e+02 3.02747e+02 8.09665e+01 -2.41843e+03
Pressure (bar)
-7.81943e+02
Step Time
333 333.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.03863e+00 3.05459e+01 1.88682e+01 2.14941e+01 -4.72422e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50127e+03 -3.74596e+02 3.03168e+02 8.05340e+01 -2.41894e+03
Pressure (bar)
-6.98258e+02
Step Time
334 334.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.67991e+00 2.99603e+01 1.89421e+01 2.15591e+01 -4.71829e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50044e+03 -3.74669e+02 3.01780e+02 8.07809e+01 -2.41912e+03
Pressure (bar)
-8.03555e+02
Step Time
335 335.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.53175e+00 3.07202e+01 1.88979e+01 2.15414e+01 -4.72581e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50149e+03 -3.74745e+02 3.02552e+02 8.02106e+01 -2.41951e+03
Pressure (bar)
-6.82339e+02
Step Time
336 336.00000
Step Time
337 337.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.71763e+00 3.00300e+01 1.89461e+01 2.15810e+01 -4.72145e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50088e+03 -3.74780e+02 3.01642e+02 8.04182e+01 -2.42105e+03
Pressure (bar)
-7.56664e+02
Step Time
338 338.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.77290e+00 3.07010e+01 1.89707e+01 2.16433e+01 -4.72706e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50168e+03 -3.75037e+02 3.01028e+02 7.96896e+01 -2.42164e+03
Pressure (bar)
-6.83010e+02
Step Time
339 339.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.06248e+00 2.98095e+01 1.90384e+01 2.16983e+01 -4.72078e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50080e+03 -3.75080e+02 2.99757e+02 7.99943e+01 -2.42324e+03
Pressure (bar)
-7.89121e+02
Step Time
340 340.00000
Step Time
341 341.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.77222e+00 3.01438e+01 1.90207e+01 2.16959e+01 -4.72466e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50135e+03 -3.75141e+02 3.00029e+02 7.96702e+01 -2.42388e+03
Pressure (bar)
-7.27322e+02
Step Time
342 342.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.43181e+00 2.97218e+01 1.90850e+01 2.17565e+01 -4.72026e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50073e+03 -3.75228e+02 2.98783e+02 7.97934e+01 -2.42411e+03
Pressure (bar)
-8.08004e+02
Step Time
343 343.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.94391e+00 3.02016e+01 1.90526e+01 2.17438e+01 -4.72579e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50151e+03 -3.75292e+02 2.99316e+02 7.93706e+01 -2.42490e+03
Pressure (bar)
-7.18598e+02
Step Time
344 344.00000
Step Time
345 345.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.76350e+00 2.97708e+01 1.90928e+01 2.17792e+01 -4.72260e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50106e+03 -3.75333e+02 2.98542e+02 7.94927e+01 -2.42568e+03
Pressure (bar)
-7.74734e+02
Step Time
346 346.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.07688e+00 3.02093e+01 1.90917e+01 2.17998e+01 -4.72666e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50164e+03 -3.75463e+02 2.98435e+02 7.90550e+01 -2.42616e+03
Pressure (bar)
-7.15827e+02
Step Time
347 347.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.01168e+00 2.96371e+01 1.91467e+01 2.18471e+01 -4.72206e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50099e+03 -3.75511e+02 2.97383e+02 7.92455e+01 -2.42695e+03
Pressure (bar)
-7.96076e+02
Step Time
348 348.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.37590e+00 3.03006e+01 1.91209e+01 2.18443e+01 -4.72779e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50180e+03 -3.75606e+02 2.97756e+02 7.87667e+01 -2.42697e+03
Pressure (bar)
-7.06718e+02
Step Time
349 349.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.53915e+00 2.95425e+01 1.91958e+01 2.19068e+01 -4.72115e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50087e+03 -3.75657e+02 2.96340e+02 7.90667e+01 -2.42766e+03
Pressure (bar)
-8.21864e+02
Step Time
350 350.00000
Step Time
351 351.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.65955e+00 2.97917e+01 1.91697e+01 2.18945e+01 -4.72523e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50144e+03 -3.75701e+02 2.96758e+02 7.87639e+01 -2.42883e+03
Pressure (bar)
-7.54832e+02
Step Time
352 352.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.13493e+00 2.94524e+01 1.92666e+01 2.19977e+01 -4.72074e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50082e+03 -3.75905e+02 2.94755e+02 7.86972e+01 -2.42914e+03
Pressure (bar)
-8.46973e+02
Step Time
353 353.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.73251e+00 2.97889e+01 1.92252e+01 2.19749e+01 -4.72658e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50164e+03 -3.75955e+02 2.95437e+02 7.82875e+01 -2.43088e+03
Pressure (bar)
-7.49426e+02
Step Time
354 354.00000
Step Time
355 355.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.05896e+00 2.94258e+01 1.92748e+01 2.20219e+01 -4.72323e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50117e+03 -3.76025e+02 2.94444e+02 7.83653e+01 -2.43133e+03
Pressure (bar)
-8.10517e+02
Step Time
356 356.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.83289e+00 2.98192e+01 1.92526e+01 2.20158e+01 -4.72745e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50177e+03 -3.76090e+02 2.94756e+02 7.80249e+01 -2.43188e+03
Pressure (bar)
-7.43374e+02
Step Time
357 357.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.46114e+00 2.93460e+01 1.93165e+01 2.20735e+01 -4.72258e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50108e+03 -3.76160e+02 2.93501e+02 7.81858e+01 -2.43208e+03
Pressure (bar)
-8.30835e+02
Step Time
358 358.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.06912e+00 2.99122e+01 1.92777e+01 2.20553e+01 -4.72862e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50194e+03 -3.76227e+02 2.94111e+02 7.77433e+01 -2.43272e+03
Pressure (bar)
-7.32893e+02
Step Time
359 359.00000
Step Time
360 360.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.73709e+00 2.94144e+01 1.93190e+01 2.20905e+01 -4.72510e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50144e+03 -3.76260e+02 2.93309e+02 7.78852e+01 -2.43367e+03
Pressure (bar)
-7.93916e+02
Step Time
361 361.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.23820e+00 2.99298e+01 1.93181e+01 2.21139e+01 -4.72955e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50207e+03 -3.76417e+02 2.93088e+02 7.73893e+01 -2.43414e+03
Pressure (bar)
-7.30444e+02
Step Time
362 362.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.00164e+00 2.92689e+01 1.93755e+01 2.21619e+01 -4.72447e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50136e+03 -3.76456e+02 2.91982e+02 7.76053e+01 -2.43515e+03
Pressure (bar)
-8.17701e+02
Step Time
363 363.00000
Step Time
364 364.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.68177e+00 2.95294e+01 1.93589e+01 2.21572e+01 -4.72761e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50180e+03 -3.76508e+02 2.92196e+02 7.73508e+01 -2.43576e+03
Pressure (bar)
-7.67717e+02
Step Time
365 365.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.29165e+00 2.91861e+01 1.94167e+01 2.22143e+01 -4.72405e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50131e+03 -3.76603e+02 2.90988e+02 7.73910e+01 -2.43614e+03
Pressure (bar)
-8.34719e+02
Step Time
366 366.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.76072e+00 2.95564e+01 1.93880e+01 2.22009e+01 -4.72854e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50194e+03 -3.76658e+02 2.91415e+02 7.70593e+01 -2.43694e+03
Pressure (bar)
-7.61874e+02
Step Time
367 367.00000
Step Time
368 368.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.77863e+00 2.92325e+01 1.94231e+01 2.22331e+01 -4.72594e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50157e+03 -3.76701e+02 2.90700e+02 7.71302e+01 -2.43750e+03
Pressure (bar)
-8.08340e+02
Step Time
369 369.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.83363e+00 2.95657e+01 1.94146e+01 2.22400e+01 -4.72922e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50204e+03 -3.76792e+02 2.90691e+02 7.68075e+01 -2.43800e+03
Pressure (bar)
-7.59185e+02
Step Time
370 370.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.98280e+00 2.91317e+01 1.94621e+01 2.22824e+01 -4.72547e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50151e+03 -3.76840e+02 2.89738e+02 7.69301e+01 -2.43855e+03
Pressure (bar)
-8.25559e+02
Step Time
371 371.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.99701e+00 2.96252e+01 1.94371e+01 2.22751e+01 -4.73013e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50217e+03 -3.76918e+02 2.90050e+02 7.65555e+01 -2.43888e+03
Pressure (bar)
-7.52164e+02
Step Time
372 372.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.39396e+00 2.90488e+01 1.95012e+01 2.23303e+01 -4.72471e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50141e+03 -3.76968e+02 2.88790e+02 7.67624e+01 -2.43927e+03
Pressure (bar)
-8.47234e+02
Step Time
373 373.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.35292e+00 2.97644e+01 1.94565e+01 2.23078e+01 -4.73137e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50235e+03 -3.77044e+02 2.89467e+02 7.62866e+01 -2.43949e+03
Pressure (bar)
-7.39828e+02
Step Time
374 374.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.21541e+00 2.90088e+01 1.95437e+01 2.23805e+01 -4.72354e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50125e+03 -3.77091e+02 2.87796e+02 7.66227e+01 -2.43950e+03
Pressure (bar)
-8.76038e+02
Step Time
375 375.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.12468e+00 3.00454e+01 1.94722e+01 2.23382e+01 -4.73309e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50259e+03 -3.77171e+02 2.88958e+02 7.59915e+01 -2.43957e+03
Pressure (bar)
-7.20075e+02
Step Time
376 376.00000
Step Time
377 377.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.72297e+00 2.90812e+01 1.95306e+01 2.23846e+01 -4.72744e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50180e+03 -3.77192e+02 2.87838e+02 7.62517e+01 -2.44191e+03
Pressure (bar)
-8.14534e+02
Step Time
378 378.00000
Step Time
379 379.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.95379e+00 2.94602e+01 1.95280e+01 2.24009e+01 -4.73097e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50230e+03 -3.77324e+02 2.87610e+02 7.58532e+01 -2.44255e+03
Pressure (bar)
-7.64069e+02
Step Time
380 380.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.91908e+00 2.89593e+01 1.95756e+01 2.24420e+01 -4.72693e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50173e+03 -3.77361e+02 2.86659e+02 7.60004e+01 -2.44327e+03
Pressure (bar)
-8.34162e+02
Step Time
381 381.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.17312e+00 2.95387e+01 1.95493e+01 2.24347e+01 -4.73192e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50244e+03 -3.77453e+02 2.86946e+02 7.55937e+01 -2.44338e+03
Pressure (bar)
-7.56275e+02
Step Time
382 382.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.33179e+00 2.88684e+01 1.96148e+01 2.24899e+01 -4.72609e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50162e+03 -3.77492e+02 2.85663e+02 7.58283e+01 -2.44404e+03
Pressure (bar)
-8.57151e+02
Step Time
383 383.00000
Step Time
384 384.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.64453e+00 2.91140e+01 1.95897e+01 2.24762e+01 -4.72966e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50212e+03 -3.77535e+02 2.86022e+02 7.55760e+01 -2.44496e+03
Pressure (bar)
-7.98661e+02
Step Time
385 385.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.81610e+00 2.87917e+01 1.96670e+01 2.25574e+01 -4.72562e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50156e+03 -3.77698e+02 2.84231e+02 7.55113e+01 -2.44541e+03
Pressure (bar)
-8.79569e+02
Step Time
386 386.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.69387e+00 2.91249e+01 1.96276e+01 2.25333e+01 -4.73073e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50228e+03 -3.77747e+02 2.84832e+02 7.51715e+01 -2.44677e+03
Pressure (bar)
-7.94121e+02
Step Time
387 387.00000
Step Time
388 388.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.98050e+00 2.88010e+01 1.96698e+01 2.25733e+01 -4.72775e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50186e+03 -3.77805e+02 2.83919e+02 7.52254e+01 -2.44722e+03
Pressure (bar)
-8.48231e+02
Step Time
389 389.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.76452e+00 2.91552e+01 1.96472e+01 2.25639e+01 -4.73146e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50238e+03 -3.77866e+02 2.84182e+02 7.49379e+01 -2.44773e+03
Pressure (bar)
-7.89107e+02
Step Time
390 390.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.31040e+00 2.87285e+01 1.97026e+01 2.26142e+01 -4.72713e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50178e+03 -3.77924e+02 2.83025e+02 7.50582e+01 -2.44799e+03
Pressure (bar)
-8.66540e+02
Step Time
391 391.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.93614e+00 2.92375e+01 1.96647e+01 2.25932e+01 -4.73245e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50253e+03 -3.77987e+02 2.83562e+02 7.46872e+01 -2.44857e+03
Pressure (bar)
-7.80087e+02
Step Time
392 392.00000
Step Time
393 393.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.72419e+00 2.88088e+01 1.97011e+01 2.26246e+01 -4.72932e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50209e+03 -3.78014e+02 2.82823e+02 7.47979e+01 -2.44935e+03
Pressure (bar)
-8.34261e+02
Step Time
394 394.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.06365e+00 2.92602e+01 1.96937e+01 2.26369e+01 -4.73323e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50264e+03 -3.78155e+02 2.82598e+02 7.43722e+01 -2.44990e+03
Pressure (bar)
-7.77858e+02
Step Time
395 395.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.95042e+00 2.86857e+01 1.97446e+01 2.26802e+01 -4.72870e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50201e+03 -3.78186e+02 2.81579e+02 7.45428e+01 -2.45074e+03
Pressure (bar)
-8.55624e+02
Step Time
396 396.00000
Step Time
397 397.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.65607e+00 2.89238e+01 1.97274e+01 2.26727e+01 -4.73148e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50240e+03 -3.78233e+02 2.81766e+02 7.43274e+01 -2.45129e+03
Pressure (bar)
-8.11203e+02
Step Time
398 398.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.20131e+00 2.86131e+01 1.97772e+01 2.27221e+01 -4.72828e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50195e+03 -3.78318e+02 2.80618e+02 7.43418e+01 -2.45172e+03
Pressure (bar)
-8.71328e+02
Step Time
399 399.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.70812e+00 2.89503e+01 1.97488e+01 2.27062e+01 -4.73225e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50251e+03 -3.78369e+02 2.81000e+02 7.40617e+01 -2.45244e+03
Pressure (bar)
-8.06405e+02
Step Time
400 400.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.64839e+00 2.85558e+01 1.98110e+01 2.27644e+01 -4.72759e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50186e+03 -3.78444e+02 2.79646e+02 7.41628e+01 -2.45244e+03
Pressure (bar)
-8.91191e+02
Step Time
401 401.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.86010e+00 2.90341e+01 1.97663e+01 2.27363e+01 -4.73331e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50266e+03 -3.78502e+02 2.80309e+02 7.37894e+01 -2.45340e+03
Pressure (bar)
-7.96741e+02
Step Time
402 402.00000
Step Time
403 403.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.82693e+00 2.86093e+01 1.98061e+01 2.27712e+01 -4.72993e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50219e+03 -3.78533e+02 2.79481e+02 7.38998e+01 -2.45406e+03
Pressure (bar)
-8.55688e+02
Step Time
404 404.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.00772e+00 2.90902e+01 1.97842e+01 2.27654e+01 -4.73409e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50278e+03 -3.78625e+02 2.79624e+02 7.35455e+01 -2.45432e+03
Pressure (bar)
-7.91314e+02
Step Time
405 405.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.12785e+00 2.85177e+01 1.98396e+01 2.28128e+01 -4.72920e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50209e+03 -3.78658e+02 2.78502e+02 7.37231e+01 -2.45495e+03
Pressure (bar)
-8.75985e+02
Step Time
406 406.00000
Step Time
407 407.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.63769e+00 2.87459e+01 1.98180e+01 2.28007e+01 -4.73218e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50251e+03 -3.78699e+02 2.78775e+02 7.35115e+01 -2.45565e+03
Pressure (bar)
-8.27310e+02
Step Time
408 408.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.48676e+00 2.84447e+01 1.98795e+01 2.28652e+01 -4.72874e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50203e+03 -3.78832e+02 2.77233e+02 7.34499e+01 -2.45623e+03
Pressure (bar)
-8.95221e+02
Step Time
409 409.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.66901e+00 2.87576e+01 1.98458e+01 2.28438e+01 -4.73303e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50263e+03 -3.78878e+02 2.77716e+02 7.31684e+01 -2.45725e+03
Pressure (bar)
-8.23881e+02
Step Time
410 410.00000
Step Time
411 411.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.89237e+00 2.84771e+01 1.98810e+01 2.28777e+01 -4.73050e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50228e+03 -3.78929e+02 2.76903e+02 7.32007e+01 -2.45771e+03
Pressure (bar)
-8.69708e+02
Step Time
412 412.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.71384e+00 2.87795e+01 1.98615e+01 2.28690e+01 -4.73362e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50272e+03 -3.78988e+02 2.77083e+02 7.29559e+01 -2.45818e+03
Pressure (bar)
-8.20232e+02
Step Time
413 413.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.14388e+00 2.84068e+01 1.99083e+01 2.29124e+01 -4.72996e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50221e+03 -3.79039e+02 2.76047e+02 7.30389e+01 -2.45852e+03
Pressure (bar)
-8.85840e+02
Step Time
414 414.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.82596e+00 2.88418e+01 1.98754e+01 2.28931e+01 -4.73443e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50284e+03 -3.79099e+02 2.76469e+02 7.27286e+01 -2.45904e+03
Pressure (bar)
-8.13195e+02
Step Time
415 415.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.61843e+00 2.83518e+01 1.99382e+01 2.29490e+01 -4.72913e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50209e+03 -3.79148e+02 2.75148e+02 7.28925e+01 -2.45907e+03
Pressure (bar)
-9.06818e+02
Step Time
416 416.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.09748e+00 2.89761e+01 1.98865e+01 2.29153e+01 -4.73558e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50300e+03 -3.79213e+02 2.75904e+02 7.24836e+01 -2.45969e+03
Pressure (bar)
-8.00897e+02
Step Time
417 417.00000
Step Time
418 418.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.75317e+00 2.84352e+01 1.99285e+01 2.29510e+01 -4.73174e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50246e+03 -3.79233e+02 2.75048e+02 7.26247e+01 -2.46069e+03
Pressure (bar)
-8.66372e+02
Step Time
419 419.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.31905e+00 2.90467e+01 1.99078e+01 2.29501e+01 -4.73644e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50313e+03 -3.79369e+02 2.74988e+02 7.21781e+01 -2.46084e+03
Pressure (bar)
-7.96087e+02
Step Time
420 420.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.06322e+00 2.83187e+01 1.99672e+01 2.30001e+01 -4.73090e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50235e+03 -3.79391e+02 2.73800e+02 7.23937e+01 -2.46193e+03
Pressure (bar)
-8.90469e+02
Step Time
421 421.00000
Step Time
422 422.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.67671e+00 2.86156e+01 1.99424e+01 2.29855e+01 -4.73426e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50282e+03 -3.79439e+02 2.74095e+02 7.21573e+01 -2.46252e+03
Pressure (bar)
-8.35688e+02
Step Time
423 423.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.40841e+00 2.82594e+01 1.99952e+01 2.30358e+01 -4.73029e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50227e+03 -3.79507e+02 2.72873e+02 7.22217e+01 -2.46271e+03
Pressure (bar)
-9.07988e+02
Step Time
424 424.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.77583e+00 2.86799e+01 1.99564e+01 2.30104e+01 -4.73514e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50295e+03 -3.79561e+02 2.73414e+02 7.19095e+01 -2.46350e+03
Pressure (bar)
-8.28093e+02
Step Time
425 425.00000
Step Time
426 426.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.79382e+00 2.83235e+01 1.99905e+01 2.30410e+01 -4.73225e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50254e+03 -3.79589e+02 2.72669e+02 7.19898e+01 -2.46406e+03
Pressure (bar)
-8.78496e+02
Step Time
427 427.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.87245e+00 2.87212e+01 1.99706e+01 2.30344e+01 -4.73577e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50304e+03 -3.79674e+02 2.72743e+02 7.16863e+01 -2.46442e+03
Pressure (bar)
-8.23986e+02
Step Time
428 428.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.03564e+00 2.82392e+01 2.00182e+01 2.30763e+01 -4.73160e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50246e+03 -3.79705e+02 2.71737e+02 7.18201e+01 -2.46497e+03
Pressure (bar)
-8.96446e+02
Step Time
429 429.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.08556e+00 2.88211e+01 1.99809e+01 2.30544e+01 -4.73667e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50317e+03 -3.79780e+02 2.72171e+02 7.14654e+01 -2.46511e+03
Pressure (bar)
-8.15151e+02
Step Time
430 430.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.52909e+00 2.81755e+01 2.00473e+01 2.31116e+01 -4.73064e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50232e+03 -3.79809e+02 2.70818e+02 7.16837e+01 -2.46550e+03
Pressure (bar)
-9.19455e+02
Step Time
431 431.00000
Step Time
432 432.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.63123e+00 2.84062e+01 2.00168e+01 2.30907e+01 -4.73428e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50284e+03 -3.79848e+02 2.71246e+02 7.14548e+01 -2.46657e+03
Pressure (bar)
-8.58585e+02
Step Time
433 433.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.63693e+00 2.81199e+01 2.00830e+01 2.31641e+01 -4.73085e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50236e+03 -3.80025e+02 2.69322e+02 7.12981e+01 -2.46749e+03
Pressure (bar)
-9.29438e+02
Step Time
434 434.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.77725e+00 2.85506e+01 2.00385e+01 2.31331e+01 -4.73613e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50310e+03 -3.80078e+02 2.69963e+02 7.09738e+01 -2.46848e+03
Pressure (bar)
-8.40845e+02
Step Time
435 435.00000
Step Time
436 436.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.85770e+00 2.81723e+01 2.00753e+01 2.31663e+01 -4.73298e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50266e+03 -3.80107e+02 2.69152e+02 7.10612e+01 -2.46902e+03
Pressure (bar)
-8.95743e+02
Step Time
437 437.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.89118e+00 2.86070e+01 2.00495e+01 2.31532e+01 -4.73681e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50320e+03 -3.80183e+02 2.69350e+02 7.07632e+01 -2.46931e+03
Pressure (bar)
-8.35103e+02
Step Time
438 438.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.15733e+00 2.80967e+01 2.01009e+01 2.31986e+01 -4.73224e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50256e+03 -3.80213e+02 2.68257e+02 7.09097e+01 -2.46978e+03
Pressure (bar)
-9.14423e+02
Step Time
439 439.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.14302e+00 2.87277e+01 2.00574e+01 2.31705e+01 -4.73776e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50334e+03 -3.80284e+02 2.68808e+02 7.05462e+01 -2.46991e+03
Pressure (bar)
-8.24939e+02
Step Time
440 440.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.76289e+00 2.80473e+01 2.01292e+01 2.32326e+01 -4.73116e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50241e+03 -3.80311e+02 2.67342e+02 7.07857e+01 -2.47015e+03
Pressure (bar)
-9.39117e+02
Step Time
441 441.00000
Step Time
442 442.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.63072e+00 2.82729e+01 2.00946e+01 2.32077e+01 -4.73514e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50297e+03 -3.80349e+02 2.67840e+02 7.05467e+01 -2.47146e+03
Pressure (bar)
-8.72106e+02
Step Time
443 443.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.54015e+00 2.79981e+01 2.01573e+01 2.32791e+01 -4.73199e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50253e+03 -3.80536e+02 2.65870e+02 7.03541e+01 -2.47260e+03
Pressure (bar)
-9.38611e+02
Step Time
444 444.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.95971e+00 2.85519e+01 2.01081e+01 2.32443e+01 -4.73779e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50335e+03 -3.80596e+02 2.66568e+02 7.00023e+01 -2.47325e+03
Pressure (bar)
-8.41674e+02
Step Time
445 445.00000
Step Time
446 446.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.76637e+00 2.80805e+01 2.01461e+01 2.32777e+01 -4.73431e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50286e+03 -3.80614e+02 2.65760e+02 7.01171e+01 -2.47406e+03
Pressure (bar)
-9.01099e+02
Step Time
447 447.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.13299e+00 2.86197e+01 2.01212e+01 2.32683e+01 -4.73852e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50346e+03 -3.80725e+02 2.65772e+02 6.97459e+01 -2.47426e+03
Pressure (bar)
-8.36459e+02
Step Time
448 448.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.05736e+00 2.79829e+01 2.01752e+01 2.33153e+01 -4.73348e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50275e+03 -3.80744e+02 2.64652e+02 6.99243e+01 -2.47512e+03
Pressure (bar)
-9.22532e+02
Step Time
449 449.00000
Step Time
450 450.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.65077e+00 2.82479e+01 2.01509e+01 2.32991e+01 -4.73652e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50318e+03 -3.80787e+02 2.64932e+02 6.97209e+01 -2.47570e+03
Pressure (bar)
-8.72826e+02
Step Time
451 451.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.38782e+00 2.79293e+01 2.01989e+01 2.33465e+01 -4.73288e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50267e+03 -3.80856e+02 2.63707e+02 6.97514e+01 -2.47594e+03
Pressure (bar)
-9.39530e+02
Step Time
452 452.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.71367e+00 2.83009e+01 2.01615e+01 2.33198e+01 -4.73726e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50329e+03 -3.80905e+02 2.64213e+02 6.94821e+01 -2.47674e+03
Pressure (bar)
-8.66706e+02
Step Time
453 453.00000
Step Time
454 454.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.82032e+00 2.79891e+01 2.01926e+01 2.33487e+01 -4.73463e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50292e+03 -3.80934e+02 2.63485e+02 6.95414e+01 -2.47721e+03
Pressure (bar)
-9.13038e+02
Step Time
455 455.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.77269e+00 2.83326e+01 2.01709e+01 2.33371e+01 -4.73776e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50336e+03 -3.81001e+02 2.63606e+02 6.92935e+01 -2.47758e+03
Pressure (bar)
-8.63589e+02
Step Time
456 456.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.07515e+00 2.79165e+01 2.02145e+01 2.33770e+01 -4.73394e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50282e+03 -3.81032e+02 2.62624e+02 6.93963e+01 -2.47798e+03
Pressure (bar)
-9.30300e+02
Step Time
457 457.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.90170e+00 2.84039e+01 2.01780e+01 2.33524e+01 -4.73845e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50346e+03 -3.81094e+02 2.63052e+02 6.91004e+01 -2.47830e+03
Pressure (bar)
-8.57093e+02
Step Time
458 458.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.57601e+00 2.78633e+01 2.02387e+01 2.34069e+01 -4.73297e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50269e+03 -3.81124e+02 2.61747e+02 6.92730e+01 -2.47844e+03
Pressure (bar)
-9.52442e+02
Step Time
459 459.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.18564e+00 2.85431e+01 2.01827e+01 2.33660e+01 -4.73943e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50360e+03 -3.81189e+02 2.62541e+02 6.88921e+01 -2.47882e+03
Pressure (bar)
-8.45823e+02
Step Time
460 460.00000
Step Time
461 461.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.73211e+00 2.79644e+01 2.02240e+01 2.34018e+01 -4.73552e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50305e+03 -3.81202e+02 2.61677e+02 6.90300e+01 -2.47996e+03
Pressure (bar)
-9.12027e+02
Step Time
462 462.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.33217e+00 2.85826e+01 2.01991e+01 2.33950e+01 -4.74002e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50368e+03 -3.81344e+02 2.61500e+02 6.85939e+01 -2.48017e+03
Pressure (bar)
-8.44857e+02
Step Time
463 463.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.08726e+00 2.78442e+01 2.02576e+01 2.34459e+01 -4.73446e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50290e+03 -3.81358e+02 2.60298e+02 6.87949e+01 -2.48127e+03
Pressure (bar)
-9.38961e+02
Step Time
464 464.00000
Step Time
465 465.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.66748e+00 2.81389e+01 2.02304e+01 2.34268e+01 -4.73774e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50336e+03 -3.81402e+02 2.60616e+02 6.85833e+01 -2.48184e+03
Pressure (bar)
-8.85118e+02
Step Time
466 466.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.47998e+00 2.77947e+01 2.02796e+01 2.34746e+01 -4.73373e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50280e+03 -3.81460e+02 2.59383e+02 6.86431e+01 -2.48194e+03
Pressure (bar)
-9.57262e+02
Step Time
467 467.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.73950e+00 2.81942e+01 2.02384e+01 2.34439e+01 -4.73842e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50346e+03 -3.81509e+02 2.59950e+02 6.83662e+01 -2.48278e+03
Pressure (bar)
-8.79215e+02
Step Time
468 468.00000
Step Time
469 469.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.83884e+00 2.78546e+01 2.02709e+01 2.34741e+01 -4.73557e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50306e+03 -3.81534e+02 2.59192e+02 6.84358e+01 -2.48327e+03
Pressure (bar)
-9.28979e+02
Step Time
470 470.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.80408e+00 2.82282e+01 2.02462e+01 2.34593e+01 -4.73888e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50353e+03 -3.81600e+02 2.59351e+02 6.81845e+01 -2.48360e+03
Pressure (bar)
-8.76299e+02
Step Time
471 471.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.12428e+00 2.77842e+01 2.02915e+01 2.35009e+01 -4.73481e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50296e+03 -3.81628e+02 2.58329e+02 6.82981e+01 -2.48399e+03
Pressure (bar)
-9.47030e+02
Step Time
472 472.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.95583e+00 2.83110e+01 2.02514e+01 2.34723e+01 -4.73958e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50363e+03 -3.81690e+02 2.58814e+02 6.79969e+01 -2.48426e+03
Pressure (bar)
-8.69222e+02
Step Time
473 473.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.67510e+00 2.77381e+01 2.03145e+01 2.35293e+01 -4.73378e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50282e+03 -3.81715e+02 2.57456e+02 6.81823e+01 -2.48437e+03
Pressure (bar)
-9.69878e+02
Step Time
474 474.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.29782e+00 2.84744e+01 2.02538e+01 2.34833e+01 -4.74063e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50378e+03 -3.81781e+02 2.58328e+02 6.77927e+01 -2.48467e+03
Pressure (bar)
-8.56761e+02
Step Time
475 475.00000
Step Time
476 476.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.73218e+00 2.78419e+01 2.02969e+01 2.35211e+01 -4.73649e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50320e+03 -3.81791e+02 2.57425e+02 6.79386e+01 -2.48597e+03
Pressure (bar)
-9.26547e+02
Step Time
477 477.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.47535e+00 2.85257e+01 2.02685e+01 2.35110e+01 -4.74124e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50387e+03 -3.81940e+02 2.57228e+02 6.74833e+01 -2.48606e+03
Pressure (bar)
-8.55603e+02
Step Time
478 478.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.11553e+00 2.77204e+01 2.03298e+01 2.35648e+01 -4.73536e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50304e+03 -3.81950e+02 2.55971e+02 6.76956e+01 -2.48733e+03
Pressure (bar)
-9.54704e+02
Step Time
479 479.00000
Step Time
480 480.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.68577e+00 2.80399e+01 2.03000e+01 2.35431e+01 -4.73882e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50353e+03 -3.81996e+02 2.56322e+02 6.74788e+01 -2.48790e+03
Pressure (bar)
-8.97630e+02
Step Time
481 481.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.53173e+00 2.76759e+01 2.03498e+01 2.35911e+01 -4.73458e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50294e+03 -3.82044e+02 2.55091e+02 6.75570e+01 -2.48792e+03
Pressure (bar)
-9.73075e+02
Step Time
482 482.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.78392e+00 2.81123e+01 2.03053e+01 2.35569e+01 -4.73954e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50364e+03 -3.82094e+02 2.55707e+02 6.72731e+01 -2.48873e+03
Pressure (bar)
-8.90515e+02
Step Time
483 483.00000
Step Time
484 484.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.83073e+00 2.77412e+01 2.03386e+01 2.35877e+01 -4.73653e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50321e+03 -3.82115e+02 2.54939e+02 6.73529e+01 -2.48927e+03
Pressure (bar)
-9.42631e+02
Step Time
485 485.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.86813e+00 2.81558e+01 2.03117e+01 2.35709e+01 -4.74003e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50371e+03 -3.82186e+02 2.55096e+02 6.70895e+01 -2.48954e+03
Pressure (bar)
-8.87134e+02
Step Time
486 486.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.12922e+00 2.76697e+01 2.03584e+01 2.36137e+01 -4.73573e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50310e+03 -3.82207e+02 2.54054e+02 6.72160e+01 -2.49000e+03
Pressure (bar)
-9.61346e+02
Step Time
487 487.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.06249e+00 2.82560e+01 2.03151e+01 2.35818e+01 -4.74077e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50381e+03 -3.82272e+02 2.54575e+02 6.69053e+01 -2.49013e+03
Pressure (bar)
-8.79114e+02
Step Time
488 488.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.71545e+00 2.76261e+01 2.03806e+01 2.36412e+01 -4.73464e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50295e+03 -3.82291e+02 2.53176e+02 6.71062e+01 -2.49033e+03
Pressure (bar)
-9.84886e+02
Step Time
489 489.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.49043e+00 2.84490e+01 2.03154e+01 2.35905e+01 -4.74187e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50397e+03 -3.82359e+02 2.54117e+02 6.67055e+01 -2.49040e+03
Pressure (bar)
-8.65464e+02
Step Time
490 490.00000
Step Time
491 491.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.71341e+00 2.77410e+01 2.03604e+01 2.36301e+01 -4.73750e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50335e+03 -3.82366e+02 2.53178e+02 6.68610e+01 -2.49197e+03
Pressure (bar)
-9.38758e+02
Step Time
492 492.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.66392e+00 2.84904e+01 2.03319e+01 2.36224e+01 -4.74246e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50406e+03 -3.82550e+02 2.52730e+02 6.63376e+01 -2.49217e+03
Pressure (bar)
-8.66650e+02
Step Time
493 493.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.12762e+00 2.76053e+01 2.03957e+01 2.36790e+01 -4.73627e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50319e+03 -3.82556e+02 2.51422e+02 6.65602e+01 -2.49369e+03
Pressure (bar)
-9.70170e+02
Step Time
494 494.00000
Step Time
495 495.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.71576e+00 2.79550e+01 2.03637e+01 2.36547e+01 -4.73990e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50370e+03 -3.82602e+02 2.51802e+02 6.63378e+01 -2.49421e+03
Pressure (bar)
-9.09929e+02
Step Time
496 496.00000
Step Time
497 497.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.74777e+00 2.76771e+01 2.03886e+01 2.36785e+01 -4.73768e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50339e+03 -3.82622e+02 2.51190e+02 6.63862e+01 -2.49468e+03
Pressure (bar)
-9.48564e+02
Step Time
498 498.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.74993e+00 2.79697e+01 2.03706e+01 2.36692e+01 -4.74022e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50374e+03 -3.82695e+02 2.51135e+02 6.61577e+01 -2.49513e+03
Pressure (bar)
-9.09108e+02
Step Time
499 499.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.93758e+00 2.76048e+01 2.04057e+01 2.37024e+01 -4.73705e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50330e+03 -3.82718e+02 2.50298e+02 6.62343e+01 -2.49557e+03
Pressure (bar)
-9.64185e+02
Step Time
500 500.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.84040e+00 2.80250e+01 2.03745e+01 2.36800e+01 -4.74074e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50382e+03 -3.82777e+02 2.50588e+02 6.59885e+01 -2.49584e+03
Pressure (bar)
-9.04381e+02
Step Time
501 501.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.29944e+00 2.75481e+01 2.04235e+01 2.37259e+01 -4.73622e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50318e+03 -3.82800e+02 2.49471e+02 6.61155e+01 -2.49614e+03
Pressure (bar)
-9.82864e+02
Step Time
502 502.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.04773e+00 2.81377e+01 2.03759e+01 2.36888e+01 -4.74153e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50393e+03 -3.82859e+02 2.50090e+02 6.58088e+01 -2.49638e+03
Pressure (bar)
-8.95401e+02
Step Time
503 503.00000
Step Time
504 504.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.70308e+00 2.76585e+01 2.04096e+01 2.37196e+01 -4.73830e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50348e+03 -3.82869e+02 2.49349e+02 6.59109e+01 -2.49734e+03
Pressure (bar)
-9.50048e+02
Step Time
505 505.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.11678e+00 2.81465e+01 2.03893e+01 2.37154e+01 -4.74192e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50399e+03 -3.83023e+02 2.48843e+02 6.54930e+01 -2.49805e+03
Pressure (bar)
-8.97828e+02
Step Time
506 506.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.98718e+00 2.75419e+01 2.04373e+01 2.37594e+01 -4.73735e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50335e+03 -3.83035e+02 2.47807e+02 6.56400e+01 -2.49895e+03
Pressure (bar)
-9.74998e+02
Step Time
507 507.00000
Step Time
508 508.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.65553e+00 2.77942e+01 2.04139e+01 2.37418e+01 -4.74003e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50373e+03 -3.83074e+02 2.48044e+02 6.54688e+01 -2.49942e+03
Pressure (bar)
-9.30907e+02
Step Time
509 509.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.28350e+00 2.74950e+01 2.04529e+01 2.37813e+01 -4.73672e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50326e+03 -3.83123e+02 2.46964e+02 6.55015e+01 -2.49964e+03
Pressure (bar)
-9.90136e+02
Step Time
510 510.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.70193e+00 2.78399e+01 2.04179e+01 2.37536e+01 -4.74056e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50380e+03 -3.83166e+02 2.47412e+02 6.52810e+01 -2.50030e+03
Pressure (bar)
-9.26310e+02
Step Time
511 511.00000
Step Time
512 512.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.80494e+00 2.75591e+01 2.04441e+01 2.37790e+01 -4.73821e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50347e+03 -3.83187e+02 2.46748e+02 6.53273e+01 -2.50074e+03
Pressure (bar)
-9.67284e+02
Step Time
513 513.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.74363e+00 2.78665e+01 2.04224e+01 2.37647e+01 -4.74091e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50385e+03 -3.83246e+02 2.46830e+02 6.51200e+01 -2.50109e+03
Pressure (bar)
-9.24312e+02
Step Time
514 514.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.02698e+00 2.74968e+01 2.04591e+01 2.38001e+01 -4.73756e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50338e+03 -3.83270e+02 2.45937e+02 6.51978e+01 -2.50147e+03
Pressure (bar)
-9.82549e+02
Step Time
515 515.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.84503e+00 2.79316e+01 2.04247e+01 2.37738e+01 -4.74146e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50393e+03 -3.83323e+02 2.46306e+02 6.49558e+01 -2.50176e+03
Pressure (bar)
-9.18793e+02
Step Time
516 516.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.44799e+00 2.74502e+01 2.04761e+01 2.38225e+01 -4.73669e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50326e+03 -3.83347e+02 2.45124e+02 6.50875e+01 -2.50194e+03
Pressure (bar)
-1.00161e+03
Step Time
517 517.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.07834e+00 2.80586e+01 2.04246e+01 2.37809e+01 -4.74230e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50405e+03 -3.83403e+02 2.45824e+02 6.47788e+01 -2.50225e+03
Pressure (bar)
-9.08849e+02
Step Time
518 518.00000
Step Time
519 519.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.72886e+00 2.75537e+01 2.04599e+01 2.38136e+01 -4.73889e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50357e+03 -3.83412e+02 2.45043e+02 6.48853e+01 -2.50324e+03
Pressure (bar)
-9.66369e+02
Step Time
520 520.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.19821e+00 2.80985e+01 2.04330e+01 2.38007e+01 -4.74275e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50412e+03 -3.83539e+02 2.44787e+02 6.45088e+01 -2.50358e+03
Pressure (bar)
-9.08377e+02
Step Time
521 521.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.03433e+00 2.74509e+01 2.04832e+01 2.38472e+01 -4.73792e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50344e+03 -3.83549e+02 2.43701e+02 6.46646e+01 -2.50455e+03
Pressure (bar)
-9.89978e+02
Step Time
522 522.00000
Step Time
523 523.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.66377e+00 2.77182e+01 2.04578e+01 2.38273e+01 -4.74075e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50384e+03 -3.83587e+02 2.43973e+02 6.44910e+01 -2.50504e+03
Pressure (bar)
-9.43223e+02
Step Time
524 524.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.36107e+00 2.74089e+01 2.04979e+01 2.38681e+01 -4.73726e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50335e+03 -3.83633e+02 2.42867e+02 6.45334e+01 -2.50518e+03
Pressure (bar)
-1.00551e+03
Step Time
525 525.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.72386e+00 2.77745e+01 2.04603e+01 2.38373e+01 -4.74132e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50392e+03 -3.83675e+02 2.43363e+02 6.43082e+01 -2.50587e+03
Pressure (bar)
-9.37841e+02
Step Time
526 526.00000
Step Time
527 527.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.81763e+00 2.74740e+01 2.04873e+01 2.38637e+01 -4.73884e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50357e+03 -3.83694e+02 2.42682e+02 6.43608e+01 -2.50632e+03
Pressure (bar)
-9.80857e+02
Step Time
528 528.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.77814e+00 2.78090e+01 2.04635e+01 2.38471e+01 -4.74169e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50398e+03 -3.83753e+02 2.42786e+02 6.41488e+01 -2.50664e+03
Pressure (bar)
-9.35280e+02
Step Time
529 529.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.05801e+00 2.74130e+01 2.05016e+01 2.38840e+01 -4.73816e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50348e+03 -3.83774e+02 2.41868e+02 6.42358e+01 -2.50703e+03
Pressure (bar)
-9.96504e+02
Step Time
530 530.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.90611e+00 2.78869e+01 2.04645e+01 2.38548e+01 -4.74228e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50406e+03 -3.83827e+02 2.42278e+02 6.39877e+01 -2.50725e+03
Pressure (bar)
-9.29000e+02
Step Time
531 531.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.51875e+00 2.73703e+01 2.05181e+01 2.39060e+01 -4.73724e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50335e+03 -3.83847e+02 2.41055e+02 6.41314e+01 -2.50744e+03
Pressure (bar)
-1.01620e+03
Step Time
532 532.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.19557e+00 2.80350e+01 2.04630e+01 2.38603e+01 -4.74316e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50419e+03 -3.83903e+02 2.41818e+02 6.38141e+01 -2.50765e+03
Pressure (bar)
-9.18084e+02
Step Time
533 533.00000
Step Time
534 534.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.72494e+00 2.74780e+01 2.05000e+01 2.38948e+01 -4.73957e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50368e+03 -3.83911e+02 2.41006e+02 6.39280e+01 -2.50880e+03
Pressure (bar)
-9.78560e+02
Step Time
535 535.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.33324e+00 2.80785e+01 2.04711e+01 2.38809e+01 -4.74362e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50425e+03 -3.84051e+02 2.40650e+02 6.35199e+01 -2.50911e+03
Pressure (bar)
-9.18274e+02
Step Time
536 536.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.05677e+00 2.73702e+01 2.05236e+01 2.39300e+01 -4.73853e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50354e+03 -3.84059e+02 2.39520e+02 6.36850e+01 -2.51025e+03
Pressure (bar)
-1.00389e+03
Step Time
537 537.00000
Step Time
538 538.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.68321e+00 2.76597e+01 2.04963e+01 2.39080e+01 -4.74151e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50396e+03 -3.84097e+02 2.39817e+02 6.35069e+01 -2.51073e+03
Pressure (bar)
-9.54379e+02
Step Time
539 539.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.40379e+00 2.73315e+01 2.05372e+01 2.39495e+01 -4.73784e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50344e+03 -3.84135e+02 2.38717e+02 6.35652e+01 -2.51081e+03
Pressure (bar)
-1.01940e+03
Step Time
540 540.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.76740e+00 2.77303e+01 2.04969e+01 2.39158e+01 -4.74212e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50405e+03 -3.84178e+02 2.39254e+02 6.33336e+01 -2.51147e+03
Pressure (bar)
-9.47964e+02
Step Time
541 541.00000
Step Time
542 542.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.81006e+00 2.74011e+01 2.05248e+01 2.39430e+01 -4.73951e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50368e+03 -3.84194e+02 2.38564e+02 6.33949e+01 -2.51197e+03
Pressure (bar)
-9.92954e+02
Step Time
543 543.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.83927e+00 2.77724e+01 2.04993e+01 2.39250e+01 -4.74251e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50410e+03 -3.84256e+02 2.38653e+02 6.31703e+01 -2.51224e+03
Pressure (bar)
-9.45166e+02
Step Time
544 544.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.06235e+00 2.73382e+01 2.05388e+01 2.39633e+01 -4.73879e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50358e+03 -3.84274e+02 2.37718e+02 6.32680e+01 -2.51270e+03
Pressure (bar)
-1.00926e+03
Step Time
545 545.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.00599e+00 2.78652e+01 2.04991e+01 2.39313e+01 -4.74313e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50419e+03 -3.84329e+02 2.38155e+02 6.30111e+01 -2.51280e+03
Pressure (bar)
-9.38156e+02
Step Time
546 546.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.55499e+00 2.72972e+01 2.05549e+01 2.39849e+01 -4.73782e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50344e+03 -3.84345e+02 2.36898e+02 6.31677e+01 -2.51307e+03
Pressure (bar)
-1.02954e+03
Step Time
547 547.00000
Step Time
548 548.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.64575e+00 2.74967e+01 2.05249e+01 2.39592e+01 -4.74095e+00
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
-2.50388e+03 -3.84373e+02 2.37309e+02 6.30032e+01 -2.51406e+03
Pressure (bar)
-9.76653e+02
Steepest Descents converged to Fmax < 100 in 549 steps
Potential Energy = -2.5140598e+03
Maximum force = 9.4244507e+01 on atom 154
Norm of force = 2.5658440e+01
Finished mdrun on rank 0 Tue Jun 7 16:54:16 2022