[gmx-users] Question about "gmx traj" command
Chang Woon Jang
changwoonjang at gmail.com
Mon Oct 16 15:36:13 CEST 2017
Dear Gromacs Users,
I have a question about the gmx traj in order to calculate the force
I used the following command. > gmx traj -f topol_new.trr -s topol_new.tpr
-af force_all_z_l9.xvg -z yes
It produced "force_all_z_l9.xvg" file. In the file, there are four columns.
The first column should be the atom ID.
My question is what is the rest of columns? For example, some of the values
are negative and the other values are positive.
-z yes means the plot of Z-component in the manual. I do not know what the
exact meaning of three columns. Would you please give me a comment on that?
# This file was created Mon Oct 16 21:53:33 2017
# Created by:
# :-) GROMACS - gmx traj, 2016.4-dev-20170620-8d2584c-unknown (-:
# Executable: /home/chang/Packages/votca/bin/gmx
# Data prefix: /home/chang/Packages/votca
# Working dir: /home/chang/2017_NU_PROJECT/1_FIRST_PROJECT/1_Less_5Million/
# Command line:
# gmx traj -f topol_new.trr -s topol_new.tpr -af force_all_z_l9.xvg -z yes
# gmx traj is part of G R O M A C S:
# Gromacs Runs One Microsecond At Cannonball Speeds
@ title "average force"
@ xaxis label "Atom"
@ yaxis label "Spatial component"
1 -11.866 42.002 29.565
2 22.660 -11.028 -21.749
3 -0.232 -3.681 4.181
4 -9.308 -31.931 -22.545
5 -27.221 -21.572 7.099
6 11.648 4.523 -8.757
7 32.491 0.888 17.891
More information about the gromacs.org_gmx-users