[gmx-users] Re: generating user-defined topologies for surfaces
jalemkul at vt.edu
Tue Jul 30 16:01:54 CEST 2013
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 A. Lemkul, Ph.D.
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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