SIMBEX: a portal for the a priori simulation of crossed beam experiments

Authors:
O. Gervasi;A. Laganà
Affiliations:
Department of Mathematics and Computer Science, University of Perugia, Via Vanvitelli, 1, I-06124 Perugia, Italy;Department of Chemistry, University of Perugia, Via Elce di Sotto, 8, I-06123 Perugia, Italy
Venue:
Future Generation Computer Systems - Special issue: Computational chemistry and molecular dynamics
Year:
2004

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Abstract

The architecture and the computational kernels of Simulation of Crossed Molecular Beam Experiments, an Internet portal managing the simulation of elementary bimolecular processes as those occurring in crossed beam apparatuses, is discussed. The construction of this portal is our contribution to project 003/001 of the COST in Chemistry action D23 (METACHEM: Metalaboratories for complex computational applications in chemistry). The portal is specifically designed to support the collaborative efforts of various Computational Chemistry and Computer Science European laboratories aimed at building an a priori molecular simulator based on a Grid infrastructure. Such an environment makes use of free-software packages and was implemented using Web technologies.