[gmx-users] OPLS force field issue....
jalemkul at vt.edu
Tue Dec 17 02:16:02 CET 2013
On Mon, Dec 16, 2013 at 8:09 PM, Sidath Wijesinghe <swijesi at g.clemson.edu>wrote:
> Thank you for the reply. so that means i need to place the parameters in
> atomname2type.n2t file?
Yes, per the format shown on that site. I will warn you that it can be
difficult to define non-overlapping parameters for large, complex systems.
g_x2top was designed to deal with simpler molecules.
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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