[gmx-users] restraint one part of protein

Justin Lemkul jalemkul at vt.edu
Tue May 26 13:40:38 CEST 2015

On 5/26/15 6:58 AM, Vy Phan wrote:
> Dear All,
> I got the pdb file from protein Data Bank with some missing loop. I use
> swissmodel to add the missing loop. In energy minimization step, I want to
> relax these loops and restraint  the crystal structure. How can I generate
> the restraint file?
> Could someone help for this jobs?

genrestr with a suitable index group.



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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