Quantum chemical meta-workflows in MoSGrid

Herres-Pawlis, S and Hoffmann, A and Balaskó, Ákos and Kacsuk, Péter and Birkenheuer, G (2015) Quantum chemical meta-workflows in MoSGrid. CONCURRENCY AND COMPUTATION: PRACTICE AND EXPERIENCE, 27 (2). pp. 344-357. ISSN 1532-0626 10.1002/cpe.3292

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Quantum 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. © 2014 John Wiley & Sons, Ltd.

Item Type: Article
Uncontrolled Keywords: Workflows; Service grids; Quantum chemistry; MoSGrid; DCIs
Subjects: Q Science > QA Mathematics and Computer Science > QA75 Electronic computers. Computer science / számítástechnika, számítógéptudomány
Divisions: Laboratory of Parallel and Distributed Systems
SWORD Depositor: MTMT Injector
Depositing User: MTMT Injector
Date Deposited: 06 Feb 2016 15:02
Last Modified: 06 Feb 2016 15:02
URI: https://eprints.sztaki.hu/id/eprint/8624

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