In:
Concurrency and Computation: Practice and Experience, Wiley, Vol. 27, No. 2 ( 2015-02), p. 344-357
Abstract:
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. Copyright © 2014 John Wiley & Sons, Ltd.
Type of Medium:
Online Resource
ISSN:
1532-0626
,
1532-0634
Language:
English
Publisher:
Wiley
Publication Date:
2015
detail.hit.zdb_id:
2052606-4
SSG:
11
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