[Beowulf] Parallel software for chemists

Joe Landman landman at scalableinformatics.com
Thu Dec 11 08:40:21 EST 2008


Dr Cool Santa wrote:
> Currently in the lab we use Schrodinger and we are looking into NWchem. 
> We'd be interested in knowing about software that a chemist could use 
> that makes use of a parallel supercomputer. And better if it is linux.

Depends upon the calculations you wish to do.

GAMESS for electronic structure is a very nice parallel code, though 
setting up the parallel system can be a little challenging for the 
un-initiated.

There are quite a few others (Amber, Charmm, ...)  What types of 
calculation do you want to do?




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Joseph Landman, Ph.D
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