[gmx-users] Using -all flag in g_angle command
mark.j.abraham at gmail.com
Wed Jan 14 09:13:19 CET 2015
gmx angle -h suggests -ov -all generates multiple graphs, only the first of
which is the average. What's in the rest of your output file?
On Wed, Jan 14, 2015 at 7:21 AM, GAYATHRI S <gayathri.s at iitb.ac.in> wrote:
> Hello everyone,
> I simulated an NADH molecule. I want to check how each of the dihedral
> angles changes during the simulation. In other words, I want to plot a
> graph of individual (not average) dihedral angles versus time.
> To do so, I created an index file using the following command:
> $ mk_angndx -s full.tpr -n angle.ndx -type dihedral
> Next, I used the g_angle command as follows:
> $ g_angle -f full.xtc -n angle.ndx -type dihedral -all
> However, this command generated only one output file angdist.xvg. The -ov
> flag generates angles in degrees; but, it gives values in average and I
> want the same plot for individual angles.
> Please suggest how to proceed.
> Thank you.
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