[MMTK] is MMTK a superset of MDTools?

Eugene Leitl eugene.leitl@lrz.uni-muenchen.de
Tue, 15 Jun 1999 11:34:36 -0700 (PDT)


Konrad Hinsen writes:

 > The hard part would be to use the data from a PSF file for something
 > useful. The internal model of molecules in MMTK and X-Plor is very
 > different. Anyway, no one asked for such a feature until now :-)

It would be definitely very nice to be able to do away with
proprietary X-PLOR and to run NAMD2 and EGO stand-alone, using MMTK as 
structure builder/magic file generator. (Let's face it: X-PLOR _is_
ugly). I've got lots of phospholipid parameter files from my EGO 
days I'd love to use with MMTK. Alternatively, a parallel CHARMm 
force field engine would be a fantastic thing to have.