You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
42 lines
1.2 KiB
42 lines
1.2 KiB
2 years ago
|
# This file was created Tue Jun 7 16:54:27 2022
|
||
|
|
# Created by:
|
||
|
|
# :-) GROMACS - gmx msd, 2020.6-Debian-2020.6-2 (-:
|
||
|
|
#
|
||
|
|
# Executable: /usr/bin/gmx
|
||
|
|
# Data prefix: /usr
|
||
|
|
# Working dir: /home/student/adit/CMMDE_launching/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:
|
||
|
|
#
|
||
|
|
# Getting the Right Output Means no Artefacts in Calculating Stuff
|
||
|
|
#
|
||
|
|
@ 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)] = 12.3555 (+/- 8.7627) (1e-5 cm^2/s)
|
||
|
|
0 0
|
||
|
|
0.25 0.0133805
|
||
|
|
0.5 0.036392
|
||
|
|
0.75 0.0579278
|
||
|
|
1 0.0743596
|
||
|
|
1.25 0.0966733
|
||
|
|
1.5 0.112928
|
||
|
|
1.75 0.146919
|
||
|
|
2 0.181349
|
||
|
|
2.25 0.206685
|
||
|
|
2.5 0.223924
|
||
|
|
2.75 0.245809
|
||
|
|
3 0.259067
|
||
|
|
3.25 0.270479
|
||
|
|
3.5 0.277921
|
||
|
|
3.75 0.291355
|
||
|
|
4 0.295729
|
||
|
|
4.25 0.307507
|
||
|
|
4.5 0.322355
|
||
|
|
4.75 0.352738
|
||
|
|
5 0.400328
|