[gmx-users] regarding pdb
jalemkul at vt.edu
Sun Jul 13 16:48:10 CEST 2014
On 7/13/14, 7:52 AM, pratibha kapoor wrote:
> I would like to simulate apo form (without metal ions) of my protein for
> which no pdb is available.
> Would it be correct if I just remove the metal ions manually from the
> metallated pdb file and then simulate?
Provided you simulate for adequate time to allow for whatever the necessary
structural rearrangements are, it's a reasonable approach.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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