Re: Molecular modeling program for debian beowulf
It happens that one of our lab is currently using a MS Windows based
solution called "HyperChem", nothing wrong with MS based solutions
;).. but since we are trying to integrate all of the kind of
cluster-aware tools from the departments over to the cluster I was
wondering if anyone of you use this kind of molecular modeling program
on beowulf enviroments. I have already done the google way and there
are a bunch of gpl tools out there that seems to fit on our needs. I
would apretiate to hear opinions from people with more expertise on
this topic than me.
Short answer is yes, and there are a lot of websites dedicated to
this. See also:
To give a longer answer would require knowing exactly what type
of computational chemistry you are doing. It's a very large field
and tools appropriate for some areas are inappropriate for others.
HyperChem is somewhat of a minor player. [Gaussian is probably
the gold standard -- it runs on most OS's (including linux) and
has some support of distributed memory parallelism via linda.
For GUI viewing and editing of molecules, JMol is popular, but
there are others.]
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/* Computer Scientist, Advanced Simulation and Computing Program */
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