[MMTK] modeling arbitrary structures

Ben Cornett acornet@emory.edu
Sat, 4 Aug 2001 12:01:39 -0400


I mainly do small-molecule molecular modeling and I'd like to know if MMTK
could be useful for any of this work.  I still don't have a firm grasp on the
source code yet, so perhaps I am mistaken in thinking that there is little
support for this sort of thing?  I'd like to be able construct Molecule objects
directly from structure files, do some manipulations on them, and then write
them back out into a file -- the usual routine.  What I'm wondering is if MMTK
is too tied to the Database method of constructing molecules to easily support
the reading of arbitrary structure files?  I realize that one can read PDB
files directly, but even in that case (if I read the code correctly) there is
still a pretty heavy reliance on Database definitions.  I'm hoping that this is
really not a problem at all and that I will be able to start using and building
a more intelligent set of tools based on MMTK, but I just thought I would ask
before I spent too much time digging around the code.  


Best Regards,