jalemkul at vt.edu
Wed Apr 20 19:52:49 CEST 2016
On 4/20/16 1:50 PM, Alexander Alexander wrote:
> Dear GMXuser,
> Suppose I have the *.gro file for the (111) surface of for example Ni or
> Pt or Au, then, I was wondering that where I can find the required
> information in [ atomtypes ] section for this surface, especially sigma and
> [ atomtypes ]
> ; name mass charge ptype sigma epsilon
> Ni 58.69 0 A ?
If there's not already a published, reliable force field, you have to derive one
yourself. The LJ terms are often the hardest.
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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