On 2/6/07, Mark Abraham <[EMAIL PROTECTED]> wrote:
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? 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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