Hi all, I am running the gmx select command to create a file with all my ligand molecules that are within the cut-off distance specified from the COM of a protein residue as a function of time. Here is the command I am using:
gmx select -f traj2.gro -s protein.tpr -dt 100 -on index.ndx -select 'resname LIG and within 0.5 of res_com of resnr 183' -resnr number The file currently outputs atom numbers for my ligand molecules. If I only wanted the resid of my ligands (as named in the trajectory file, e.g. resid 130 LIG) instead of the atom id to be written, how would I do this? Akash -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
