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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.]

/*  Dale Southard Jr.  dsouth@llnl.gov  925-422-1463 fax 422-9429  */
/*  Computer Scientist, Advanced Simulation and Computing Program  */
/*  L-073,  Lawrence Livermore National Lab,  Livermore CA  94551  */

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