InforLorV4, Main, Exploration, bibRecord, 006541

Computing Molecular Potential Energy Surface with DIET

Identifieur interne : 006541 ( Main/Exploration ); précédent : 006540; suivant : 006542

Computing Molecular Potential Energy Surface with DIET

Auteurs : Emmanuel Jeannot [France] ; Gerard Monard [France]

Source :

RBID : Hal:inria-00000286

Abstract

New developments in the field of theoretical chemistry require the computation of numerous Molecular Potential Energy Surfaces (PESs) to generate adequate quantum force field parameters. Because workstations alone cannot fulfill the requirements of these modern chemical advances, we present in this paper how we have tackled this problem using several up-to-date computer science technology such as grid-computing middleware, molecular databases, script interfacing, etc. An example on the optimization of semiempirical parameters for water shows the potential power of our approach and the benefit theoretical chemistry can gain with it.

Url:

https://hal.inria.fr/inria-00000286

Affiliations:

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

to stream Hal, to step Corpus: 001774
to stream Hal, to step Curation: 001774
to stream Hal, to step Checkpoint: 004973
to stream Main, to step Merge: 006868
to stream Main, to step Curation: 006541

Le document en format XML

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<front><div type="abstract" xml:lang="en">New developments in the field of theoretical chemistry require the computation of numerous Molecular Potential Energy Surfaces (PESs) to generate adequate quantum force field parameters. Because workstations alone cannot fulfill the requirements of these modern chemical advances, we present in this paper how we have tackled this problem using several up-to-date computer science technology such as grid-computing middleware, molecular databases, script interfacing, etc. An example on the optimization of semiempirical parameters for water shows the potential power of our approach and the benefit theoretical chemistry can gain with it.</div>
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{{Explor lien
   |wiki=    Wicri/Lorraine
   |area=    InforLorV4
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   |clé=     Hal:inria-00000286
   |texte=   Computing Molecular Potential Energy Surface with DIET
}}

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Computing Molecular Potential Energy Surface with DIET

Computing Molecular Potential Energy Surface with DIET

Source :

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