[gmx-users] How to define two different constraint algorithms for different group

Justin Lemkul jalemkul at vt.edu
Wed Sep 28 16:31:25 CEST 2016

On 9/28/16 2:58 AM, Md. Imrul Reza Shishir wrote:
> Dear all
> I want to define LINCS algorithms for my system and SETTLE algorithms for
> my solvent. How we should define that. Is there any tutorial or guideline
> for this.

This is the default behavior with constraint-algorithm = lincs.  Use of SETTLE 
is defined in the water topology unless you turn it off in the .mdp file.



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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