[gmx-users] treatment of electrostatics in vaccum

Justin Lemkul jalemkul at vt.edu
Tue Aug 5 18:17:58 CEST 2014

On 8/5/14, 7:39 AM, Sanku M wrote:
> Hi
>    I need to run MD of a charged macromolecule in gas-phase or in vaccum. I was wondering if I use  no periodic boundary condition ( i.e. setting pbc=no  and ns_type=simple), can I get away with non-ewald type electrostatics method ( i.e. by using a very large cut-off like 3 or 4 nm for electrostatics  ) ? In this case, I wanted to minimize the computing expense associated with PME electrostatics.

Infinite cutoffs would be more common.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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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