Gesellschaft für Informatik e.V.

Lecture Notes in Informatics

Software Engineering 2010 -Workshopband (inkl. Doktorandensymposium) P-160, 177-184 (2010).

Gesellschaft für Informatik, Bonn

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Grid-Workflows in Molecular Science

Georg Birkenheuer , Sebastian Breuers , André Brinkmann , Dirk Blunk , Gregor Fels , Sandra Gesing , Sonja Herres-Pawlis , Oliver Kohlbacher , Jens Krüger and Lars Packschies


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.

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Gesellschaft für Informatik, Bonn
ISBN 978-3-88579-254-3

Last changed 04.10.2013 18:30:18