You should define the proper groups in your index file. Then put their names into pull_group0 and pull_group1 of the mdp file.
On Thu, Jun 30, 2011 at 9:21 AM, sreelakshmi ramesh < sree.laks...@research.iiit.ac.in> wrote: > Dear all, > i wanted to do umbrella sampling on petide which is > completely folded.now in mdp file there is a option pull_group0 and > pull_group1 i just know the ref group and the one to which pulling > force has to be applied in pdb file their atom numbers are 201 adn 61 > .how should i mention this in mdp file. for pull_group0 and > pull_group1 . > > regards, > sree. > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
