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:
http://zeus.polsl.gliwice.pl/~nikodem/linux4chemistry.html http://openscience.org/
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. [EMAIL PROTECTED] 925-422-1463 fax 422-9429 */ /* Computer Scientist, Advanced Simulation and Computing Program */ /* L-073, Lawrence Livermore National Lab, Livermore CA 94551 */
