Hey :) A sed oneliner to generate position_restraints for the first moleculetype in a file, using an fc of 200:
sed -n -e '/\[ *atoms *\]/,/^ *\[/{/^\( *[0-9]\+\) .*/s//\1 1 200 200 200/p}' -e '/\[ *atoms *\]/i[ position_restraints ]' molecule.itp Cheers, Tsjerk On Wed, Mar 28, 2012 at 3:33 PM, Jernej Zidar <jernej.zi...@gmail.com> wrote: > True. Even more so if the position restraints file can be generated with > basic Bash commands in under a minute. > > Jernej > > On 28. mar. 2012, at 20:16, gmx-users-requ...@gromacs.org wrote: > >> It's pretty rare to have more than a handful of [moleculetype] sections, >> each of which would want customized [position_restraints]. pdb2gmx will >> write all-heavy-atom [position_restraints] sections which serve most >> purposes. It would not be hard to modify genrestr to be useful in the >> general case, but until a developer needs it badly enough, it'll be a >> low priority :-) >> >> Mark > > > -- > 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 -- Tsjerk A. Wassenaar, Ph.D. post-doctoral researcher Molecular Dynamics Group * Groningen Institute for Biomolecular Research and Biotechnology * Zernike Institute for Advanced Materials University of Groningen The Netherlands -- 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