A priori molecular virtual reality on EGEE grid

Computer simulations of the properties of processes and materials are becoming increasingly necessary in several technological and environmental studies. This implies a growing demand of computing resources that severely exploits Grid environments in terms of sustainability and reliability of the infrastructure. For this purpose, we have established a Virtual Organization, called CompChem, committed to deploy on the EGEE production Grid applications relevant to the activities of the Molecular and Matter Sciences and Technologies Community. These applications are based on a distributed usage of distributed suites of programs. CompChem has started its Grid activities with the assemblage of an atom diatom reactive scattering prototype simulator for molecular beam apparatuses. At present, the simulator is being extended to deal with large systems. This has prompted a dramatic change in the used theoretical approaches and computational algorithms as well as a development of new paradigms to describe and represent molecular and matter structures and properties. Furthermore, we have implemented a Web Service aimed at interfacing the simulation environment running on the Grid with a Virtual Reality client environment, in which the user can set up the operating conditions of the simulation and exploit its outcomes.