[gmx-users] position restrains

Justin Lemkul jalemkul at vt.edu
Sun Jan 15 18:57:09 CET 2017

On 1/15/17 12:19 PM, RAHUL SURESH wrote:
> when can I use  position restraints algorithm?

Whenever you deem it necessary.  Usually that's during equilibration.

> can I use position restrain algorithm if the ligand is not available as a
> complex initially?

Yes, but to what end?



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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