[gmx-users] gmx select

Pandya, Akash akash.pandya.15 at ucl.ac.uk
Tue Feb 19 19:43:19 CET 2019

Hi all,

I am running the gmx select command to obtain all my ligand molecules that are within a cut-off distance from the COM of a protein residue as a function of time. The output from the command below comes with just the atom positions of my ligand.

gmx select -f protein_gly.gro -s protein.tpr -n mindist1.ndx -dt 100 -oi index.dat -select 'resname LIG and within 3 of res_com of resnr 183' -resnr index

Is there a way to only output the residue number instead of the atom numbers?


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