Grid-Workflows in Molecular Science

Zusammenfassung
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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Birkenheuer, G., Breuers, S., Brinkmann, A., Blunk, D., Fels, G., Gesing, S., Herres-Pawlis, S., Kohlbacher, O., Krüger, J. & Packschies, L., (2010). Grid-Workflows in Molecular Science. In: Engels, G., Luckey, M., Pretschner, A. & Reussner, R. (Hrsg.), Software Engineering 2010 – Workshopband (inkl. Doktorandensymposium). Bonn: Gesellschaft für Informatik e.V.. (S. 177-184).
@inproceedings{mci/Birkenheuer2010,
author = {Birkenheuer, Georg AND Breuers, Sebastian AND Brinkmann, André AND Blunk, Dirk AND Fels, Gregor AND Gesing, Sandra AND Herres-Pawlis, Sonja AND Kohlbacher, Oliver AND Krüger, Jens AND Packschies, Lars},
title = {Grid-Workflows in Molecular Science},
booktitle = {Software Engineering 2010 – Workshopband (inkl. Doktorandensymposium)},
year = {2010},
editor = {Engels, Gregor AND Luckey, Markus AND Pretschner, Alexander AND Reussner, Ralf} ,
pages = { 177-184 },
publisher = {Gesellschaft für Informatik e.V.},
address = {Bonn}
}
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ISBN: 978-3-88579-254-3
ISSN: 1617-5468
Datum: 2010
Sprache: en (en)
Typ: Text/Conference Paper
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