[gmx-users] Use of LINCS during production run
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
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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