Note that the group scheme does not reproduce the (AFAIK unpublished) CHARMM switching scheme, either.
Mark On Fri, Sep 20, 2013 at 4:26 AM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 9/19/13 9:55 PM, akk5r wrote: >> >> Thanks Justin. I was told that the "vdwtype = switch" was an essential >> component of running Charmm36. Is that not the case? >> > > It is, but I suppose one can achieve a similar effect with the Verlet > scheme. You can certainly use the traditional CHARMM settings if you use the > group scheme, instead. The vdw-modifier setting should give you a > comparable result, but I have never tried it myself. > > > -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 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > > ================================================== > -- > 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
