A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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2 years ago
# This file was created Thu Apr 28 23:06:14 2022
# Created by:
# :-) GROMACS - gmx msd, 2021.3 (-:
#
# Executable: /home/adit/opt/gromacs-2021.3/build/bin/gmx
# Data prefix: /home/adit/opt/gromacs-2021.3 (source tree)
# Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan
# Command line:
# gmx msd -f nvep.trr -s nvep.tpr -n URA.ndx -o msd_URA.xvg
# gmx msd is part of G R O M A C S:
#
# GROtesk MACabre and Sinister
#
@ title "Mean Square Displacement"
@ xaxis label "Time (ps)"
@ yaxis label "MSD (nm\S2\N)"
@TYPE xy
# MSD gathered over 5 ps with 1 restarts
# Diffusion constants fitted from time 0.5 to 4.5 ps
# D[(resname_URA)] = 3.9640 (+/- 3.7993) (1e-5 cm^2/s)
0 0
0.25 0.00908764
0.5 0.0186648
0.75 0.0266412
1 0.0334288
1.25 0.0384099
1.5 0.0487507
1.75 0.063285
2 0.0724394
2.25 0.0743349
2.5 0.082415
2.75 0.0883465
3 0.101314
3.25 0.103967
3.5 0.109389
3.75 0.110158
4 0.102565
4.25 0.101962
4.5 0.104766
4.75 0.114225
5 0.132007