[gmx-users] GROMACS API?

Ben FrantzDale benfrantzdale at gmail.com
Wed Feb 7 01:12:41 CET 2007

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.


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