[gmx-users] LJ-SR and LJ-14
jalemkul at vt.edu
Tue Aug 16 02:17:12 CEST 2016
On 8/15/16 6:56 PM, Stella Nickerson wrote:
> If you want the "total" Lennard-Jones potential between two groups, would
> you simply add LJ-SR + LJ-14? If so, what is the utility of calculating
> both potentials separately?
LJ-SR are normal nonbonded interactions within the short-range cutoff. LJ-14
are, by definition, intramolecular interactions occurring between 1-4 pairs.
Whether or not such a decomposition has any physical meaning depends on whether
or not the force field parametrization assigns them any meaning.
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