[gmx-users] Additional repulsive terms for LJ

Justin Lemkul jalemkul at vt.edu
Tue Aug 26 18:26:21 CEST 2014

On 8/26/14, 9:14 AM, Dr. Timothy Click wrote:
> Again, thank you for the insight. Can Gromacs handle the 1-4 LJ interactions in the nbfix.itp like in CHARMM and NAMD? Or, is it limited to a two-column definition?

Special 1-4 interactions are specified in [pairs], not [nonbond_params].



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

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


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