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. © Springer-Verlag Berlin Heidelberg 2006.
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CITATION STYLE
Sudholt, W., Altintas, I., & Baldridge, K. (2006). Scientific workflow infrastructure for computational chemistry on the grid. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 3993 LNCS-III, pp. 69–76). Springer Verlag. https://doi.org/10.1007/11758532_11
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