From: Axel Kohlmeyer (
Date: Wed May 30 2012 - 19:40:45 CDT

hi everybody,

over the last weeks, i have been working on a small
Tcl package that would allow people to use MPI library
calls for parallel computing from regular Tcl scripts.

the code has since been successfully tested on
a variety of platforms and has reached a degree
of maturity that should make fit for being used
by non-experts.

which brings me to the reason for posting here:
i am now looking for people that are willing to
give it a try and one possible application would
be to try and parallelize time consuming VMD
analysis scripts (to be run in text/batch mode).
in principle, this is already possible with the
current VMD code, but you have to recompile
all of VMD for this. with the TclMPI plugin, this
is not needed. of course there is a downside,
TclMPI has no direct access to VMD's internal
data structures, so all data has to be passed
along through Tcl script code.

You can find the package and its documentation here:

comments, bug reports, suggestions for improvement,
and proposals for parallel VMD scripts are welcome.
those who propose interesting problems for using
TclMPI in VMD i will help in parallelizing their scripts.

thanks for your attention,

Dr. Axel Kohlmeyer
College of Science and Technology
Temple University, Philadelphia PA, USA.