[gmx-developers] interface for externally calculated forces

[David van der Spoel]

On 2011-05-04 10.02, Rene Staritzbichler wrote:
> Dear Gromacs Team,
>
> I have been implementing an interface for external programs into an
> older version of Gromacs with the help of Gerrit Groenhof.
>
> The interface should allow to do these steps:
> - write atom coordinates into a xyz file
> - call an external program or script
> - read externally calculated forces, energy and virial from file and sum
> them to internally calculated ones
>
> Ideally one would have a line in the option file:
> external_forces   =   call.sh   coordinates.xyz   forces.dat
>
> Gerrit agreed that this would be of general interest and that it would
> be great to have it included into the main Gromacs release.
> Carsten from his lab mentioned that Gromacs is currently transferred to
> C++ and that I should ask here in this forum when it could be included.
>
> Best wishes,
>
> René Staritzbichler
>
>
>
>
Could this replace the QM-MM interfaces?


-- 
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