On 1/25/14, 3:17 PM, rankinb wrote:
I obtained the charges from the oplsaanb.itp file in the gromacs/share/top directory. Do you know of a reference that provides the OPLS-AA parameters for Asp or Glu?
The aminoacids.rtp file has them. The charges in ffnonbonded.itp are never used for anything; don't pay much attention to them.
-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 [email protected] | (410) 706-7441 ================================================== -- 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 [email protected].
