6533b7d0fe1ef96bd125b5d7
RESEARCH PRODUCT
Quantum chemical meta-workflows in MoSGrid
Noam WeingartenGabor TerstyanskyÁKos BalaskóJens KrügerSonja Herres-pawlisGeorg BirkenheuerAndré BrinkmannPéter KacsukRichard GrunzkeLuis De La GarzaAlexander HoffmannSandra Gesingsubject
Quantum chemicalComputer Networks and CommunicationsComputer scienceInformationSystems_INFORMATIONSYSTEMSAPPLICATIONSDistributed computingGridcomputer.software_genrePortingComputer Science ApplicationsTheoretical Computer ScienceWorkflowComputational Theory and MathematicsWeb servicecomputerSoftwaredescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2014-05-21 | Concurrency and Computation: Practice and Experience |