[gmx-users] How To Turn Off Electrostatics Linearly in TI Simulations
jalemkul at vt.edu
Sun Jul 13 16:47:32 CEST 2014
On 7/13/14, 10:10 AM, Yip Yew Mun wrote:
> Hi all, I’m planning to run thermodynamic integration (TI) simulations with a few lambda values. I read articles and found out that the one of the better ways to deal with these lambda simulations is:
> 1. Disable all electrostatics linearly.
> 2. Disable LJ terms by soft core.
> Therefore, what I wish to ask is how do I disable electrostatics “linearly” in the mdp files of these lambda values?
Linear decoupling of Coulombic interactions is the default behavior; please read
the description of the options in the manual (sc-coul being the most directly
relevant to this issue).
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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