COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond

Authors:
Antonio Laganà;Alessandro Costantini;Osvaldo Gervasi;Noelia Faginas Lago;Carlo Manuali;Sergio Rampino
Affiliations:
Department of Chemistry, University of Perugia, Perugia, Italy;Department of Mathematics and Informatics, University of Perugia, Perugia, Italy;Department of Mathematics and Informatics, University of Perugia, Perugia, Italy;Department of Chemistry, University of Perugia, Perugia, Italy;Department of Mathematics and Informatics, University of Perugia, Perugia, Italy;Department of Chemistry, University of Perugia, Perugia, Italy
Venue:
Journal of Grid Computing
Year:
2010

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Abstract

Foundations and structure of the building blocks of GEMS, the ab initio molecular simulator designed for implementation on the EGEE computing Grid, are analyzed. The impact of the computational characteristics of the codes composing its blocks (the calculation of the ab initio potential energy values, the integration of the dynamics equations of the nuclear motion, and the statistical averaging of microscopic information to evaluate the relevant observable properties) on their Grid implementation when using rigorous ab initio quantum methods are discussed. The requests prompted by this approach for new computational developments are also examined by considering the present implementation of the simulator that is specialized in atom diatom reactive exchange processes.