CyberinfraV1, Main, Exploration, bibRecord, 001044

Scientific Workflow Infrastructure for Computational Chemistry on the Grid

Identifieur interne : 001044 ( Main/Exploration ); précédent : 001043; suivant : 001045

Scientific Workflow Infrastructure for Computational Chemistry on the Grid

Auteurs : Wibke Sudholt [Suisse] ; Ilkay Altintas [États-Unis] ; Kim Baldridge [Suisse, États-Unis]

Source :

Lecture Notes in Computer Science [ 0302-9743 ] ; 2006.

RBID : ISTEX:B5749C68B7C84CF72FF629D860967C6BF7F8BDEE

Descripteurs français

Pascal (Inist)
- Calcul réparti, Chimie informatique, Collecticiel, Grille, Modélisation, Outil logiciel, Système réparti, Traitement automatique, Workflow.

English descriptors

KwdEn :
- Automatic processing, Computational chemistry, Distributed computing, Distributed system, Grid, Groupware, Modeling, Software tool, Workflow.

Abstract

Abstract: We present ongoing research in the Resurgence (RESearch sURGe ENabled by CyberinfrastructurE) project. This infrastructure shall enable the flexible combination of computational chemistry tools from a unified interface, with the focus on automated high-throughput processing. The implementation is based on the idea that the time-consuming parts of the calculations can be distributed onto computational Grids using the Kepler scientific workflow system and the Nimrod toolkit for distributed parametric modeling. We describe an example workflow that allows preparing, running, and displaying jobs on different molecules, employing the GAMESS quantum chemical program package.

Url:

https://api.istex.fr/document/B5749C68B7C84CF72FF629D860967C6BF7F8BDEE/fulltext/pdf

DOI: 10.1007/11758532_11

Affiliations:

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Scientific Workflow Infrastructure for Computational Chemistry on the Grid

Scientific Workflow Infrastructure for Computational Chemistry on the Grid

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri

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