[gmx-users] atomtypes

[Justin Lemkul]

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
> epsilon?
>
> [ 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

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

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