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. (C) 2004 Wiley Periodicals, Inc.
A tessellationless integration grid for the polarizable continuum model reaction field RID E-4986-2010
POMELLI, CHRISTIAN SILVIO
2004-01-01
Abstract
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. (C) 2004 Wiley Periodicals, Inc.File in questo prodotto:
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