[gmx-developers] interface for externally calculated forces

Rene Staritzbichler Rene.Staritzbichler at biophys.mpg.de
Wed May 4 10:02:45 CEST 2011

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

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