On 7/30/13 9:58 AM, Valentina wrote:
A follow up question - does searching for neighbouring atoms to bond to
according to specbond.dat slow down calculation and if so how significantly.
I've never seen specbond.dat affect pdb2gmx by more than a few seconds, but it
depends on the size of the structure. Only one way to find out...
-Justin
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Justin A. Lemkul, Ph.D.
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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