[gmx-users] Use of LINCS during production run

Justin Lemkul jalemkul at vt.edu
Mon Apr 17 13:39:17 CEST 2017

On 4/14/17 1:55 PM, Saumyak Mukherjee wrote:
> Dear users,
> Can you please inform me, which LINCS condition (h-bond, all bonds etc.)
> should be used during final production run to get the most realistic
> results?

The constraints should be assigned based on what the force field prescribes, 
because this is a parametrization convention that will be important for the 
validity of bonded parameters like angles and dihedrals.



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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