[gmx-users] GROMACS API?
lindahl at cbr.su.se
Wed Feb 7 16:54:51 CET 2007
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
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
More information about the gromacs.org_gmx-users