Scientific Workflow Infrastructure for Computational Chemistry on the Grid

  • Wibke Sudholt
  • Ilkay Altintas
  • Kim Baldridge
Part of the Lecture Notes in Computer Science book series (LNCS, volume 3993)


We present ongoing research in the Resurgence (RESearch sURGe ENabled by CyberinfrastructurE) project. This infrastructure shall enable the flexible combination of computational chemistry tools from a unified interface, with the focus on automated high-throughput processing. The implementation is based on the idea that the time-consuming parts of the calculations can be distributed onto computational Grids using the Kepler scientific workflow system and the Nimrod toolkit for distributed parametric modeling. We describe an example workflow that allows preparing, running, and displaying jobs on different molecules, employing the GAMESS quantum chemical program package.


Computational Grid Grid Infrastructure Parameter Sweep Synchronous Data Flow Local Execution 
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 2006

Authors and Affiliations

  • Wibke Sudholt
    • 1
  • Ilkay Altintas
    • 2
  • Kim Baldridge
    • 1
    • 2
  1. 1.Institute of Organic ChemistryUniversity of ZurichZurichSwitzerland
  2. 2.San Diego Supercomputer Center (SDSC)UC San DiegoLa JollaUSA

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