[gmx-users] GROMACS API?

[Mark Abraham]

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?

Well, from an engineering point of view, of course libgmx can be used 
"as a library". You just have to work out how to call it intelligently. 
The only available documentation for this is reading the source code to 
see what the data types are and understanding the algorithms as well. 
You would have to write a bunch of stuff to be able to "initialize 
GROMACS with an MPI communicator then send it jobs" and you'd have to 
ask yourself why you'd bother doing that when you could just start a new 
mdrun process each time you have something new to do...

Mark