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