[gmx-users] How To Turn Off Electrostatics Linearly in TI Simulations
Yip Yew Mun
yipy0005 at gmail.com
Mon Jul 14 04:59:30 CEST 2014
I read the mdp options for sc-coul, and I understand that by setting to the default option, I’m not applying the soft core energy to the Coulomb interaction. However, if I were to linearly decouple the Coulombic interactions, does it mean I slowly reduce the cut-off for Coulombic interaction to 0 angstroms? If not, what is the technical action to execute in the mdp file?
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
Yip Yew Mun (Mr) | PhD Research Scholar | Division of Chemistry & Biological Chemistry
School of Physical & Mathematical Sciences | Nanyang Technological University | Singapore 639798
Tel: (+65) 97967803 | Email: yipy0010 at e.ntu.edu.sg | GMT+8h
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