[gmx-developers] interface for externally calculated forces

Gerrit Groenhof ggroenh at gwdg.de
Wed May 4 12:34:48 CEST 2011

  On 05/04/2011 10:28 AM, David van der Spoel wrote:
> 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?

It was in fact loosely based on the QM/MM interface

Maybe it can replace the existing QM interfaces, provided some 
bookkeeping routines split up the QM and MM parts. Coming to think of 
it, the user could provide a script that calls the QM routine, scans the 
QM output and dumps a file with the forces in the rigth format. May make 
the QM/MM business a lot more simple.



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