Hi, 2013/10/30 Justin Lemkul <jalem...@vt.edu>
> > > On 10/30/13 12:00 PM, Guillaume Chevrot wrote: > >> Hi, >> >> I was wondering if there is an option or a way to use the algorithm SHAKE >> for the water molecules (instead of SETTLE). >> >> > Never tried it, but I would assume > > define = -DFLEXIBLE > constraint-algorithm = shake > > thanks for the trick, I'll try. > would do the trick. Of course, that assumes that your water model was not > parametrized to stay rigid with SETTLE (which most were) Does that mean changing [ settle ] by [ constraints ] in the file spce.itp is sufficient? Thanks again! Guillaume > and that you're OK using SHAKE for everything else in your system, since > you can only use one constraint algorithm. > > -Justin > > -- > ==============================**==================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalemkul@outerbanks.umaryland.**edu <jalem...@outerbanks.umaryland.edu> | > (410) > 706-7441 > > ==============================**==================== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<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
