[gmx-developers] Re: Python interface connecting Gromacs and BioSimGrid
kaihsu at biop.ox.ac.uk
Fri Oct 17 15:39:57 CEST 2003
Thank you for the response, David. Is it possible for me to
get the code for your Python interface? I could write some
drivers for our database (BioSimGrid) based on your code,
and send patches if necessary. Cheers.
David van der Spoel, 2003-10-17 12:31:06+0200:
> On Fri, 2003-10-17 at 12:11, Kaihsu Tai wrote:
> > Gentlemen -- Should I carry on alone with my Python parsers
> > etc.? Or is there hope of collaboration? Thank you.
> > Kaihsu Tai, 2003-10-14 16:56:34+0100:
> > > Seriously, I would really appreciate if someone could please
> > > provide parsers for '.gro' and '.xtc' files in Python. That
> > > will speed up the BioSimGrid work greatly.
> > >
> > > (By the way, I think my colleague Stuart Murdock talked with
> > > David van der Spoel at Cecam. Hope that bettered our mutual
> > > understanding.)
> The more the merrier!
> Yes I am working (slowly) on these things, together with Konrad
> Piwowarczyk from Krakow. Things being worked on include:
> - Python interface to the most important files in gromacs (.xtc, .edr,
> trr, .gro). Others, like .g96 have already been implemented in
> openbabel, although it wouldn't be a big problem to do so.
> - GUI using tkinter (or more fancy maybe) where the dialog boxes for all
> the programs are *generated* from the program code. We then only have to
> make one glueing python script
> - if all that works we can interface with other programs like MMTK
> - if all that works we can open up the gromacs libraries for python
> I would like to suggest that we discuss these things further on the
> gromacs developers mailing list (please subscribe at:
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