Dear gmx experts, I would calculate to energetically favoured conformation of my ligand with protein for 100ns MD traj. I guess I have to use gmx cluster ,Any assistance on how to proceed . I need to get at least 10 most favoured conformations.
gmx cluster -f input.xtc -s input.tpr -method gromos -cl out.pdb -g out.log is it okay? Thanks Alex -- 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.
