From: Axel Kohlmeyer (
Date: Wed Jun 24 2009 - 09:07:14 CDT

hi everybody,

due to special needs for an upcoming plugin addition to VMD,
i've been working on improving and generalizing the BigDCD
script a bit more. we have now a version that is safer to use,
can handle repeated calls and even concurrent bigdcd invocations.
it also is generalized in a way, that it can be used as a
plugin and thus bundled with VMD.

before doing so, i'd like to ask the VMD community to run
tests with it, so that it is guaranteed that it is still
compatible with existing uses of BigDCD. if this works
sufficiently well, there is now an option to add more
sophisticated APIs, e.g. add files to be processed while
the analysis is still running, schedule bigdcd to run on
a specific molecule and not the current top molecule.

you can download the script and a usage example at:

since BigDCD is very popular, it is very important
that many of you give it a try, so that potential
bugs are found. also if you have a special need or
use a modified version of the script, please let
me know the changes you did so that they can be
incorporated if possible.

thanks in advance,

Axel Kohlmeyer
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.