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A Grid Execution Model for Computational Chemistry Applications Using the GC3Pie Framework and the AppPot VM Environment

  • Alessandro Costantini
  • Riccardo Murri
  • Sergio Maffioletti
  • Antonio Laganà
Part of the Lecture Notes in Computer Science book series (LNCS, volume 7333)

Abstract

This paper describes and discusses the implementation, in a high-throughput computing setting, of a chemoinformatics tool oriented to quantum mechanics scattering calculations.

The developed workflow tackles some technical problems, typical of some legacy applications, that cannot be solved with a static workflow specification and are therefore unsuitable for running on the most common workflow engines.

The tool has been validated by re-running published calculations carried out using those same applications and procedures, and the outcomes have been discussed and compared with previous attempts at porting the same applications on computational grids.

Keywords

Virtual Machine Potential Energy Surface Composition Operator Grid Infrastructure Grid Platform 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Alessandro Costantini
    • 1
    • 2
    • 3
  • Riccardo Murri
    • 4
  • Sergio Maffioletti
    • 4
  • Antonio Laganà
    • 5
  1. 1.INFN-CNAF — National Institute of Nuclear PhysicsBolognaItaly
  2. 2.IGI — Italian Grid InfrastructureItaly
  3. 3.Department of Mathematics and InformaticsUniversity of PerugiaPerugiaItaly
  4. 4.Grid Computing Competence CentreUniversity of ZürichSwitzerland
  5. 5.Department of ChemistryUniversity of PerugiaPerugiaItaly

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