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Grid-Workflows in Molecular Science

dc.contributor.authorBirkenheuer, Georg
dc.contributor.authorBreuers, Sebastian
dc.contributor.authorBrinkmann, André
dc.contributor.authorBlunk, Dirk
dc.contributor.authorFels, Gregor
dc.contributor.authorGesing, Sandra
dc.contributor.authorHerres-Pawlis, Sonja
dc.contributor.authorKohlbacher, Oliver
dc.contributor.authorKrüger, Jens
dc.contributor.authorPackschies, Lars
dc.contributor.editorEngels, Gregor
dc.contributor.editorLuckey, Markus
dc.contributor.editorPretschner, Alexander
dc.contributor.editorReussner, Ralf
dc.date.accessioned2019-02-20T09:31:59Z
dc.date.available2019-02-20T09:31:59Z
dc.date.issued2010
dc.description.abstractComputational 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.en
dc.identifier.isbn978-3-88579-254-3
dc.identifier.pissn1617-5468
dc.identifier.urihttps://dl.gi.de/handle/20.500.12116/20151
dc.language.isoen
dc.publisherGesellschaft für Informatik e.V.
dc.relation.ispartofSoftware Engineering 2010 – Workshopband (inkl. Doktorandensymposium)
dc.relation.ispartofseriesLecture Notes in Informatics (LNI) - Proceedings, Volume P-160
dc.titleGrid-Workflows in Molecular Scienceen
dc.typeText/Conference Paper
gi.citation.endPage184
gi.citation.publisherPlaceBonn
gi.citation.startPage177
gi.conference.date22.-26. Februar 2010
gi.conference.locationPaderborn
gi.conference.sessiontitleRegular Research Papers

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