[MMTK] is MMTK a superset of MDTools?

Andrew Dalke dalke@bioreason.com
Tue, 15 Jun 1999 09:11:45 -0600


Konrad Hinsen <hinsen@cnrs-orleans.fr> said:
> it seems that [MDTools] is no longer maintained (the current
> version is dated 1996).

As I recall, Jim has stopped working on it.  He graduated and
now has a job developing NAMD proper.  I believe they were
thinking of using Tcl instead of Python for the control
language, but I haven't talked to him for a while.  They
are definitely not developing non-trivial Python code any more.

> Judging from the feature list that you posted, the only
> MDTools feature missing in MMTK is reading PSF files and NAMD
> output files.

The PSF files aren't too hard, except for figuring out how
the exclusion terms work.  The NAMD output trajectory file
is in the DCD format, and that code is the basis for MMTK's
DCD reader/writer.

						Andrew Dalke
						dalke@bioreason.com