GriF: A Grid framework for a Web Service approach to reactive scattering

Abstract Grid empowered calculations are becoming an important advanced tool indispensable for scientific advances. The possibility of simplifying and harmonizing the work carried out by computational scientists using a Web Service approach is considered here. To this end, a new Collaborative Grid Framework has been developed and tested. As a study case a three dimensional reactive scattering code dealing with atom–diatom systems has been considered. To this end an extended study of the energy dependence of the electronically adiabatic reactivity of N + N 2 has been performed on the EGEE Grid.

[1]  Antonio Laganà,et al.  GriF: A new collaborative framework for a web service approach to grid empowered calculations , 2011, Future Gener. Comput. Syst..

[2]  Ernesto Garcia,et al.  A detailed comparison of centrifugal sudden and J-shift estimates of the reactive properties of the N + N2 reaction. , 2009, Physical chemistry chemical physics : PCCP.

[3]  Antonio Laganà,et al.  Implementation of the ABC Quantum Mechanical Reactive Scattering Program on the EGEE Grid Platform , 2008, ICCSA.

[4]  D. Manolopoulos,et al.  ABC: a quantum reactive scattering program , 2000 .

[5]  Ernesto Garcia,et al.  Modeling the global potential energy surface of the N + N2 reaction from ab initio data. , 2008, Physical chemistry chemical physics : PCCP.

[6]  C. Loomis.  Scientific User Communities in the EGI Era , 2009 .

[7]  Antonio Laganà,et al.  A Web Based Application to Fit Potential Energy Functionals to ab Initio Values , 2006, ICCSA.

[8]  Antonio Laganà,et al.  The largest angle generalization of the rotating bond order potential: The H+H2 and N+N2 reactions , 1995 .

[9]  Bin Liu,et al.  An accurate three‐dimensional potential energy surface for H3 , 1978 .

[10]  Antonio Laganà,et al.  On the structuring of a molecular simulator as a grid service , 2009 .

[11]  Ian T. Foster,et al.  Scaling System-Level Science: Scientific Exploration and IT Implications , 2006, Computer.

[12]  Antonio Laganà,et al.  Computing Molecular Energy Surfaces on a Grid , 2006, ICCSA.

[13]  Osvaldo Gervasi,et al.  On the Structuring of the Computational Chemistry Virtual Organization COMPCHEM , 2006, ICCSA.

[14]  Antonio Laganà,et al.  Deactivation of vibrationally excited nitrogen molecules by collision with nitrogen atoms , 1987 .