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Published in:
2006 | OriginalPaper | Chapter
Scientific Workflow Infrastructure for Computational Chemistry on the Grid
Authors : Wibke Sudholt, Ilkay Altintas, Kim Baldridge
Published in: Computational Science – ICCS 2006
Publisher: Springer Berlin Heidelberg
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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.