[gmx-users] Constraints and Energy Minimization

Justin Lemkul jalemkul at vt.edu
Sun Apr 26 21:42:44 CEST 2015

On 4/26/15 3:40 PM, Eric Smoll wrote:
> Hello Dr Lemkul,
> Thank you for the clarification. To summarize: If I have a bond between two
> atoms and one of the atoms has a topology "atom" field that begins with the
> letter "H," "constraints=h-bonds" will transform it into a constraint.


> I have another question. When specifying this "constrained bond," I have an
> equilibrium distance but I do not have a force-constant. Is it irrelevant
> what value I choose for the force constant if I apply constraints to that
> bond?




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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