[gmx-users] Probability of number of atomic contacts

Mahsa ebadi.mahsa at gmail.com
Sun Feb 17 13:21:54 CET 2019

Dear Gromacs users,

I want to get histograms of the number of polymer-ion contacts average
across the simulation. For this I used,

gmx mindist -f md.xtc -s topol.tpr -n index_traj.ndx -d 0.3 -od mindist.xvg
-on numcont.xvg -or mindistres.xvg -group

and from the index file, I chose the ion first and then the polymer group.
The generated file numcont.xvg which is more related to what I am looking
for, gives number of contacts vs time. How can I get the information which
I look for from this analysis?

Best regards,

More information about the gromacs.org_gmx-users mailing list