[gmx-users] Cyclohexane simulation problem
jalemkul at vt.edu
Sat May 30 16:27:56 CEST 2015
Please keep the discussion on the mailing list.
On 5/30/15 8:44 AM, mohsen shahlaei wrote:
> Dear Justin,
> Thanks, could you please explain what is difference between Cut-off and PME in
> calculation of electrostatic interactions
Simply, a cutoff is what it says it is - a plain truncation at a finite
distance. For electrostatics, this is very crude and shouldn't be used in
modern simulations. For your system, which has no charges, it doesn't matter.
PME takes long-range interactions into account. The full description of PME and
why people generally use it is way beyond what I'm will to type out, so suffice
it to say you should be reading the description of the algorithm in the manual
and the citations provided therein.
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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