[gmx-developers] define eam potential in gromacs

David van der Spoel spoel at xray.bmc.uu.se
Thu Jan 31 19:13:07 CET 2013

On 2013-01-31 18:03, Christoph Junghans wrote:
> 2013/1/31 Hamid Mosaddeghi <hamid592004m at yahoo.com>:
>> Dear Developers
>> I need to use metal potential in gromacs.
>> how use EAM potential in gromacs? is it possible or not?
> No, EAM is not possible right now and as it is effectively a 3-body
> potential, it will also be relatively hard to implement in Gromacs.
This is quite high on my to-do list for Gromacs 5.0.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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