[MMTK] Normal Modes for protein complexes

Konrad Hinsen hinsen@cnrs-orleans.fr
27 Feb 2002 14:40:30 +0100


Kenneth Geisshirt <kenneth@geisshirt.dk> writes:

> How well parallellized is MMTK? And Konrad, do you have a 64 bits port?

Parallelization is still limited to energy evaluation, so it gives an
advantage only for MD and minimization. And it's done by data
replication, which means only a small number of processors.

I have been planning more systematic parallelization for a long time,
but only recently I found the time to look at this seriously. The
first result is the BSP module in Scientific Python. I hope to build a
parallel MMTK on top of that. Unfortunately, I also need to produce
papers to stay alive in science.

As for 64 bit ports, well, it's C code, just compile it... MMTK works
fine on Alphas, for example. I haven't tried the Itanium though.

Konrad.
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