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? 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.
