Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry.

Arshad, Junaid; Hoffmann, Alexander; Gesing, Sandra; Grunzke, Richard; Krüger, Jens; Kiss, Tamas; Herres-Pawlis, Sonja; Terstyanszky, Gabor

Arshad, Junaid; Hoffmann, Alexander; Gesing, Sandra; Grunzke, Richard; Krüger, Jens; Kiss, Tamas; Herres-Pawlis, Sonja; Terstyanszky, Gabor.

Afiliación

Arshad J; Centre for Parallel Computing, School of Computer Science, University of Westminster, 115 New Cavendish Street, London, W1W 6UW UK.
Hoffmann A; Institut für Anorganische Chemie, Lehrstuhl für Bioanorganische Chemie, RWTH Aachen University, Landoltweg 1, 52074 Aachen, Germany.
Gesing S; University of Notre Dame, 123 Information Technology Center, Notre Dame, IN 46556 USA.
Grunzke R; Center for Information Services and High Performance Computing, Technische Universität Dresden, Zellescher Weg 12-14, 01062 Dresden, Germany.
Krüger J; Applied Bioinformatics Tübingen, University of Tübingen, Sand 14, 72076 Tübingen, Germany.
Kiss T; Centre for Parallel Computing, School of Computer Science, University of Westminster, 115 New Cavendish Street, London, W1W 6UW UK.
Herres-Pawlis S; Institut für Anorganische Chemie, Lehrstuhl für Bioanorganische Chemie, RWTH Aachen University, Landoltweg 1, 52074 Aachen, Germany.
Terstyanszky G; Centre for Parallel Computing, School of Computer Science, University of Westminster, 115 New Cavendish Street, London, W1W 6UW UK.

J Cheminform ; 8: 58, 2016.

Article en En | MEDLINE | ID: mdl-27818709

Palabras clave

Atomic workflow; Meta-workflow; Quantum chemistry; Scientific workflows; Workflow repository

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Cheminform Año: 2016 Tipo del documento: Article