[gmx-users] gmx select

Pandya, Akash akash.pandya.15 at ucl.ac.uk
Thu Apr 25 17:13:37 CEST 2019

Hi all,

I'm trying to work out how many molecules of ligand and water I have within a certain distance. I used the gmx select command below:

gmx select -f trajectory.gro -s trajectory.tpr -oi index.dat -select 'resname LIG and within 0.5 of whole_res_com of resnr 1' -dt 100

However, this only outputs atomic positions. How can I get the number of "whole molecules"? If that makes sense? Or is there another command I can use?


More information about the gromacs.org_gmx-users mailing list