A prototype of a Problem Solving Environment for an a priori Molecular Simulator on the Grid

Article type: Research Article

Authors: Gervasi, Osvaldo^{a; 1} | Laganà, Antonio^{b; 2} | Sportolari, Francesco^{c; 3}

Affiliations: [a] Department of Mathematics and Informatics, University of Perugia, via Vanvitelli, 1, I-06124 Perugia, Italy | [b] Department of Chemistry, University of Perugia, via Elce di Sotto, 8, I-06123 Perugia, Italy | [c] CASI, University of Perugia, via G.Duranti 1/A, I-06125 Perugia, Italy

Note: [1] E-mail [email protected].

Note: [2] E-mail [email protected].

Note: [3] E-mail [email protected].

Abstract: We discuss a prototype of a Problem Solving Environment for an a priori Molecular Simulator for the study of Chemical reactivity implemented on a computational Grid. The Environment is implemented using Web technologies and makes use of Freesoftware packages.

Keywords: Molecular Simulator, Computer Grid, Reaction Dynamics, Quasiclassical Methods

DOI: 10.3233/JCM-2002-23-411

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 2, no. 3-4, pp. 377-383, 2002