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Medientyp: E-Artikel Titel: Quantum chemical meta‐workflows in MoSGrid Beteiligte: Herres‐Pawlis, Sonja; Hoffmann, Alexander; Balaskó, Ákos; Kacsuk, Peter; Birkenheuer, Georg; Brinkmann, André; de la Garza, Luis; Krüger, Jens; Gesing, Sandra; Grunzke, Richard; Terstyansky, Gabor; Weingarten, Noam Erschienen: Wiley, 2015 Erschienen in: Concurrency and Computation: Practice and Experience, 27 (2015) 2, Seite 344-357 Sprache: Englisch DOI: 10.1002/cpe.3292 ISSN: 1532-0626; 1532-0634 Entstehung: Anmerkungen: Beschreibung: SummaryQuantum chemical workflows can be built up within the science gateway Molecular Simulation Grid. Complex workflows required by the end users are dissected into smaller workflows that can be combined freely to larger meta‐workflows. General quantum chemical workflows are described here as well as the real use case of a spectroscopic analysis resulting in an end‐user desired meta‐workflow. All workflow features are implemented via Web Services Parallel Grid Runtime and Developer Environment and submitted to UNICORE. The workflows are stored in the Molecular Simulation Grid repository and ported to the SHIWA repository. Copyright © 2014 John Wiley & Sons, Ltd.