speeding up QM/MM

Noam Bernstein no... at bollweevil.gdbg.org
Fri Apr 15 19:26:31 CEST 2011


Hi all - I have a bunch of patches to cp2k that improve the overall speed and
parallelism of QM/MM calculations, especially in the  relatively large
QM region regime.

Is this of interest to the developers?  If so, how should I go about
contributing
them?  I have a patch file and some associated documentation.

             Noam



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