[gmx-users] LR electrostatics in single point energy calculations

Justin Lemkul jalemkul at vt.edu
Wed Jan 15 15:11:02 CET 2014

On 1/15/14, 7:14 AM, rajat desikan wrote:
> Hi All,
> I was wondering about the long range electrostatics while calculating
> single point energies. I did a cursory calculation for a protein in water
> (PME) and found that the LR electrostatic terms were zero. I know that the
> per-particle decomposition of the LR electrostatics is non trivial. I was
> wondering if there is a way to do it in Gromacs?

Was the Coul-recip term actually zero, or were you looking at Coul-LR?  The two 
terms mean very different things.



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


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