Molecular modeling with Star-P

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Interactive Supercomputing’s web site carried a story earlier this week about how some of its MIT customers are using Star-P in computational molecular modeling.

Using Interactive Supercomputing Inc.’s (ISC) Star-P software, researchers at MIT’s Department of Chemistry discovered a new method for calculating thermochemical properties derived from first principles, fundamental laws of chemistry that are not derived from any other source. The method is significant because, until now, scientists have struggled to calculate the energy surfaces, equilibrium and reaction rates of molecules at varying temperatures because they lacked accurate models. Instead, research has relied on conventional approximations of molecular behavior. A technical paper about the method was published last month in the Journal of Computational Chemistry.

Star-P is interesting because it allows researchers unfamiliar with the byzantine complexities and general user-unfriendliness of supercomputers get at the power of parallel computing through a Matlab interface. More HPC, used by more people, is better. (Say it with me.)

Full details here.