[gmx-users] GROMACS API?

Ben FrantzDale benfrantzdale at gmail.com
Wed Feb 7 17:31:47 CET 2007

Interesting. I may want to get involved with that. I've worked on extending
the API for LAMMPS and much of my MS thesis will be about appropriate API
functionality for MD code. Is there an OpenMM mailing list?


On 2/7/07, Erik Lindahl <lindahl at cbr.su.se> wrote:
> Hi Ben,
> On Feb 6, 2007, at 11:57 PM, Ben FrantzDale wrote:
> > 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?
> >
> At the moment there isn't really an standardized (read: stable) API.
> It changes as functionality is added to the calls, which in turn
> aren't really well-documented either.
> For F at H we're simply using a normal Gromacs binary I ported to
> windows a couple of years ago, and then add a couple of data
> encryption routines. Thus, it's called on a script rather than API
> level.
> However, there is some good news: We recently started working on a
> standard "OpenMM" interface that will not only be well documented,
> but we will also make the entire specification public so that it can
> be implemented by anybody, much like OpenGL. And just like OpenGL we
> can hopefully convince people to use it by supporting hardware
> acceleration.
> Cheers,
> Erik
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