A web based application to fit potential energy functionals to ab initio values

Authors:
Leonardo Arteconi;Antonio Laganà;Leonardo Pacifici
Affiliations:
Department of Chemistry, University of Perugia, Perugia, Italy;Department of Chemistry, University of Perugia, Perugia, Italy;Department of Mathematics and Computer Science, University of Perugia, Perugia, Italy
Venue:
ICCSA'06 Proceedings of the 6th international conference on Computational Science and Its Applications - Volume Part I
Year:
2006

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Abstract

The implementation of a prototype Internet portal devoted to the fitting of ab initio potential energy values for three atom reactions is discussed. The application has been designed to run as a part of a Grid simulator of molecular processes.