[MMTK] DCD to XYZ conversion

Kaihsu Tai kaihsu at biop.ox.ac.uk
Mon Dec 13 17:17:28 CET 2004


Dear All,

BioSimGrid needs to read in trajectories in CHARMM DCD
format.  This sounds trivial, but actually is quite
complicated to make reliable.

After trying a few things, it seems the most reliable way is
to convert the DCD files into XYZ format one frame per file,
and then read them back in (we are doing exactly this for
Gromacs).

Does anybody have an API in the C language (or Python) that
can do something like this?  (Web searches have been
fruitless.)

http://bugs.biosimgrid.org/show_bug.cgi?id=176

Many thanks.



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