A tessellationless integration grid for the polarizable continuum model reaction field | Zendy

Pomelli Christian Silvio | Zendy

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A tessellationless integration grid for the polarizable continuum model reaction field

Author(s) -

Pomelli Christian Silvio

Publication year - 2004

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.20076

Subject(s) - grid , polarizability , statistical physics , surface (topology) , position (finance) , field (mathematics) , polarizable continuum model , computer science , physics , mathematics , geometry , molecule , quantum mechanics , pure mathematics , finance , economics , solvation

A new integration grid for the Polarizable Continuum Model reaction field is presented. In this scheme (called TsLess) the molecular surface is not partitioned in tesserae, but a set of sampling points is chosen. These points are weighted according to they position on the surface. The new procedure is tested against the GEPOL tesselation method. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1532–1541, 2004

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