alexanderwien2k at gmail.com
Wed Apr 20 20:01:52 CEST 2016
Then no matter which program or package has been used to drive them? then I
can take them and use in Gromacs.
No matter if they have been derived for a bulk crystal of the element or
its surface or even a complex molecule?
On Wed, Apr 20, 2016 at 7:52 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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
>> [ 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
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> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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