[gmx-users] can GMX be used to simulate metal or alloy melting and solidification

David van der Spoel spoel at xray.bmc.uu.se
Fri Sep 5 16:01:26 CEST 2008

Santan William wrote:
> Hi users,
>           I checked the mailing list and website, and didn't find any 
> information about metal or alloy MD simulation by Gromacs. Can GMX be 
> used to simulate metal or alloy melting and solidification? 
> Best regards,
> William

Not likely since you would probably need more complicated potentials 
than what is implemented in GMX, although you can use tabulated 
potentials, but pair potentials only.
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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