On the structuring of a molecular simulator as a grid service

Computer design of processes and materials which have become nowadays indispensable for several technological and environmental advances are often based on the calculation of the efficiency of chemical reactions. The possibility of offering as a Service on the Grid the calculation of the reactive properties of the intervening elementary processes is of paramount importance. To cope with this demand we have established a Virtual Organization, called COMPCHEM, committed to deploy on the EGEE production Grid the relevant applications. As a case study we consider here some atom diatom reactive scattering programs.

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