[gmx-users] Dihedral convention
jalemkul at vt.edu
Thu Apr 14 02:21:20 CEST 2016
On 4/13/16 2:51 PM, Parvez Mh wrote:
> Dear all:
> I would like to use a harmonic type potential for dihedral. Should i use
> angle value (-180 to 180 ) or (0 to 360) convention. My equilibrium angle
> is -64 degree. then what would be the angle -64 or (-64+360=)296 degree?
Unless you're writing your own code for new functions, there is no such thing as
a harmonic dihedral. See the manual, Chapter 4, for available functional forms.
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
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
More information about the gromacs.org_gmx-users