[gmx-users] How To Turn Off Electrostatics Linearly in TI Simulations

Justin Lemkul 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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