[MMTK] modeling arbitrary structures

Ben Cornett acornet@emory.edu
Mon, 6 Aug 2001 18:14:35 -0400

On Mon, Aug 06, 2001 at 01:26:31PM -0700, DeLano, Warren wrote:
> Ben,
> 	As the author of PyMOL, I am very interested in this issue.  I
> currently do a substantial amount of modeling of arbitrary structures
> using PyMOL with batchmin (commercial) as the back-end.  It would be
> great if MMTK could be modified to take arbitrary geometries straight
> out of PyMOL in the same way.
> - Warren

I'm familar with batchmin.  In fact, it was a macromodel/batchmin related issue
that prompted my first posting.  I was in the process of writing a small
conformational filtering application for structures produced by batchmin, by
first writing a mmod file reader (easy using Scientific.FortranFormat) and then
building up MMTK.Molecule objects, when I realized I didn't know how to do the
latter.  Of course, what I would really like is to have batchmin's
conformational search capabilities available as an MMTK application, but that's
a bigger project.