A grid molecular simulator for e-science

Authors:
Osvaldo Gervasi;Cristian Dittamo;Antonio Laganà
Affiliations:
Department of Mathematics and Computer Science, University of Perugia, Perugia, Italy;Department of Mathematics and Computer Science, University of Perugia, Perugia, Italy;Department of Chemistry, University of Perugia, Perugia, Italy
Venue:
EGC'05 Proceedings of the 2005 European conference on Advances in Grid Computing
Year:
2005

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Abstract

The implementation of GEMS, a Grid-based molecular simulator, on the EGEE Grid environment is presented. We discuss the main issues related to the porting of the application on the EGEE Grid platform and the creation of the VO CompChem for the community of Computational Chemists. The real-time visualization of some reaction's magnitudes on Virtual Monitors is also discussed.