[gmx-users] atomtypes

[Alexander Alexander]

Thanks.
Then no matter which program or package has been used to drive them? then I
can take them and use in Gromacs.
Also,
No matter if they have been derived for a bulk crystal of the element or
its surface or even a complex molecule?
Cheers,
Alex

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
>> 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
>
> ==================================================
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>