[gmx-users] GROMACS API?
martin.hoefling at gmx.de
Wed Feb 7 10:18:49 CET 2007
Am Dienstag, 6. Februar 2007 schrieb Ben FrantzDale:
> I am interested in using GROMACS as a library. I get the impression from
> its use in Folding at Home that this is possible, but I don't see any
> documentation on the subject. Is there a C/C++ API for GROMACS so that I
> could initialize GROMACS with an MPI communicator then send it jobs to
> process? If so, did I just not find the documentation?
Since you're refering to Folding at home, what exactly do you have in mind?
Sending a job sounds to me as if you wanna send a run to a specific machine
(or set of machines). For these tasks (running a job) the mdrun mpi version
should be all you need, except for mpi specific stuff. To send the job
itself, i wouldn't recommend to use mpi since this part hasn't to be fast.
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