[MMTK] Normal Modes for protein complexes

Konrad Hinsen hinsen@cnrs-orleans.fr
27 Feb 2002 18:31:04 +0100

Kenneth Geisshirt <kenneth@geisshirt.dk> writes:

> So the normal mode calculation will only run on a single processor?

Yes. I'd need to use some parallel eigenvalue routine in order to
parallelize this. Perhaps ScaLapack, but I haven't done anything
with that one yet.

My own real-life normal mode calculations all use C-alpha models, so
they take only a few minutes. There isn't much need for
parallelization there.

> > 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.
> Great - I'll report!

Thanks, that will be interesting for me as well!

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