InforLorV4, Hal, Corpus, bibRecord, 001774

Computing Molecular Potential Energy Surface with DIET

Identifieur interne : 001774 ( Hal/Corpus ); précédent : 001773; suivant : 001775

Computing Molecular Potential Energy Surface with DIET

Auteurs : Emmanuel Jeannot ; Gerard Monard

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

Links to Exploration step

Hal:inria-00000286

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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Computing Molecular Potential Energy Surface with DIET

Computing Molecular Potential Energy Surface with DIET

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Abstract

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