[gmx-users] Re: Limitations of simulations?
jalemkul at vt.edu
Thu Jul 25 13:35:36 CEST 2013
On 7/25/13 12:44 AM, Jonathan Saboury wrote:
> Hm, I am probably completely wrong about this, but can you do implicit
> solvent and Periodic Box Conditions?
That's not typical. I suppose one could do an NVT simulation, but the only
stable way I have found to run in implicit solvent is to use infinite cutoffs,
which precludes the use of PBC. Even "long" cutoffs typically do not produce
reasonable energy conservation, at least in my hands. Then there's the matter
of unscreened long-range interactions.
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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