Erik, 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?
—Ben On 2/7/07, Erik Lindahl <[EMAIL PROTECTED]> 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 [EMAIL PROTECTED] 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 [EMAIL PROTECTED] 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 _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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