Scientific workflow infrastructure for computational chemistry on the grid

Authors:
Wibke Sudholt;Ilkay Altintas;Kim Baldridge
Affiliations:
Institute of Organic Chemistry, University of Zurich, Zurich, Switzerland;San Diego Supercomputer Center (SDSC), UC San Diego, La Jolla, CA;Institute of Organic Chemistry, University of Zurich, Zurich, Switzerland
Venue:
ICCS'06 Proceedings of the 6th international conference on Computational Science - Volume Part III
Year:
2006

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Abstract

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.