On 8/12/14, 11:57 AM, Johnny Lu wrote:
Hi. I'm a first year PhD student, and wonder if we have to set the equivalent of scnb and scee (1-4 nonbond scaling facor for vdw and for electrostatic) in the gromacs mdp file when we use the Amber99SB force field in gromacs?
You don't. These values are specified in the [defaults] directive in forcefield.itp.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA 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 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.
