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 SLV.ndx -o msd_SLV.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_SLV)] = 6.4232 (+/- 1.9949) (1e-5 cm^2/s)
0 0
0.25 0.0096222
0.5 0.0203094
0.75 0.0339887
1 0.0499902
1.25 0.0581352
1.5 0.0635697
1.75 0.0687521
2 0.0769021
2.25 0.0810643
2.5 0.0943307
2.75 0.107156
3 0.116171
3.25 0.12999
3.5 0.142552
3.75 0.155407
4 0.165951
4.25 0.169858
4.5 0.169497
4.75 0.175091
5 0.191759