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P160 - Software Engineering 2010 – Workshopband (inkl. Doktorandensymposium)

https://dl.gi.de/handle/20.500.12116/20141
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Auflistung P160 - Software Engineering 2010 – Workshopband (inkl. Doktorandensymposium) nach Autor:in "Breuers, Sebastian"

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  • Konferenzbeitrag
    Grid-Workflows in Molecular Science
    (Software Engineering 2010 – Workshopband (inkl. Doktorandensymposium), 2010) Birkenheuer, Georg; Breuers, Sebastian; Brinkmann, André; Blunk, Dirk; Fels, Gregor; Gesing, Sandra; Herres-Pawlis, Sonja; Kohlbacher, Oliver; Krüger, Jens; Packschies, Lars
    Computational Chemistry gathers information about properties of molecules based on compute intensive simulations. In this area, workflows are an essential instrument for managing complex simulations cascades. The aim of the MoSGrid project is an easy to use Grid integration of such workflows based on a portal that covers the complexity. This paper presents an initial general description of workflows for molecular science and details the result based on two examples for the integration of Gaussian and Gromacs.