Ok, thanks 2012/1/31 Mark Abraham <mark.abra...@anu.edu.au>: > On 31/01/2012 7:14 PM, Андрей Гончар wrote: >> >> So for every residue I need to specify their atoms, am I right? > > > Yeah. One way is to use make_ndx to select the atoms in the residues and > make an index file group, then genrestr, then #include the generated .itp > file. > > Mark > > >> >> 2012/1/31 Mark Abraham<mark.abra...@anu.edu.au>: >>> >>> On 31/01/2012 7:06 PM, Андрей Гончар wrote: >>>> >>>> Hi! >>>> Is it possible to specify which residues to restrain during MD >>>> simulation? >>>> For example I have a protein, but I don't want to restrain all the >>>> molecule, but a part. >>>> How can I do this? >>>> >>> See http://www.gromacs.org/Documentation/How-tos/Position_Restraints. You >>> need to choose the atoms and create a suitable [position_restraints] >>> section. >>> >>> 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 >> >> >> > > -- > 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
-- Андрей Гончар -- 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
