Huh. Most of my work has been with OPLS-AA, so I took that for granted. Where would the actual charges be, then?
Alex On Wed, Aug 2, 2017 at 12:32 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 8/2/17 2:18 PM, Alex wrote: > >> Hi all, >> >> I am not entirely sure it's a question for the Gromacs community, as this >> is regarding CHARMM36, but it appears that the original forcefield is >> fine, >> while I am confused by its Gromacs version. >> >> Namely this: the MacKerell website distributes a Gromacs version of >> CHARMM36 where ffnonbonded.itp has pretty much all default charges set to >> zero. Is this called for?? >> >> I apologize in advance if this is a dumb or misdirected question, as I've >> never worked with CHARMM before. >> >> > Charges in ffnonbonded.itp are never used by any force field. It's > nothing to do with CHARMM, just a relic of old GROMACS formats and likely a > desire to catalog "default" charges for certain groups. But they serve no > functional purpose. > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Ruth L. Kirschstein NRSA Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 629 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > http://mackerell.umaryland.edu/~jalemkul > > ================================================== > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/Support > /Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.