[gmx-users] GROMACS API?

[Ben FrantzDale]

On 2/6/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
>
> 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...
>

Thanks for the response. Any suggestions as to which source file(s) to start
with to do this?

In response to the last question, I am doing multiscale modeling, linking
atomistic to continuum. In that context, the cost of initializing a parallel
run, especially using files, can become prohibitive. For example, I want to
ask for the forces on all atoms, then programatically move the atoms a
little, then ask for the forces again.

Thanks.

—Ben
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