[gmx-users] Non-bonded interaction energy

Justin Lemkul jalemkul at vt.edu
Wed May 31 02:08:13 CEST 2017

On 5/29/17 11:03 PM, Мижээ Батсайхан wrote:
> Dear gmx users,
> I would like to calculate non-bonded interaction energy between two groups.
> I performed mdrun -rerun for the groups. How reliable is sum of LJ and
> Coulombic energies? Please, is there any suggestion and discussion?

If the force field was parametrized such that it is based on some real quantity 
(e.g. how CHARMM considers individual water interactions specifically based on 
QM so a molecule's interaction energy with water should be a real 
representation), it can be useful.  If the force field did not do this, then I 
don't see any physical meaning in the interaction energy.



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


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