On 11/6/13 5:47 AM, Kavyashree M wrote:
Dear users,
Sorry for repeating the same question. I just wanted to know
whether is it ok if I have rlist > rcoulomb in ligand-water and
prot-lig-water rerun md (with RF-0) while having rlist = rcoulomb
in the original simulation using PME?
The energies are inherently going to be different because you are evaluating
nonbonded energies with different methods. Typically, I think people just use
long cutoffs for the recalculation.
-Justin
--
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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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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