[gmx-users] GROMACS API?

[Erik Lindahl]

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