On Wed, Mar 28, 2012 at 16:17, <gmx-users-requ...@gromacs.org> wrote: > See the warning in genrestr -h. > > If all you're doing is adding a single atom of position restraint per > moleculetype, you can do that by hand faster than using make_ndx and > genrestr and adding the #include. > > Mark
This in turn means genrestr is useless if one has more than one molecule type. While I could set the restraints manually, doing it by hand is not really an option if one has more than 100 entries. Ah well, bash magic to the rescue. Thanks, Jernej Zidar For posterity reasons here's the warning: WARNING: position restraints only work for the one molecule at a time. Position restraints are interactions within molecules, therefore they should be included within the correct [ moleculetype ] block in the topology. Since the atom numbers in every moleculetype in the topology start at 1 and the numbers in the input file for genrestr number consecutively from 1, genrestr will only produce a useful file for the first molecule. -- 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
