[Beowulf] Parallel software for chemists

Joe Landman landman at scalableinformatics.com
Thu Dec 11 05:40:21 PST 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 

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

Joseph Landman, Ph.D
Founder and CEO
Scalable Informatics LLC,
email: landman at scalableinformatics.com
web  : http://www.scalableinformatics.com
phone: +1 734 786 8423 x121
fax  : +1 866 888 3112
cell : +1 734 612 4615

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