[gmx-users] Carboxylate OPLS-AA parameters

Justin Lemkul jalemkul at vt.edu
Sat Jan 25 21:48:43 CET 2014

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 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 at outerbanks.umaryland.edu | (410) 706-7441


More information about the gromacs.org_gmx-users mailing list