[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!

Konrad.
-- 
-------------------------------------------------------------------------------
Konrad Hinsen                            | E-Mail: hinsen@cnrs-orleans.fr
Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-2.38.25.56.24
Rue Charles Sadron                       | Fax:  +33-2.38.63.15.17
45071 Orleans Cedex 2                    | Deutsch/Esperanto/English/
France                                   | Nederlands/Francais
-------------------------------------------------------------------------------