[gmx-users] gmx select

[Pandya, Akash]

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?

Akash