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A combined electronegativity equalization and electrostatic potential fit method for the determination of atomic point charges

✍ Scribed by Imre Berente; Eszter Czinki; Gábor Náray-szabó

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
276 KB
Volume
28
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

We report an approach for the determination of atomic monopoles of macromolecular systems using connectivity and geometry parameters alone. The method is appropriate also for the calculation of charge distributions based on the quantum mechanically determined wave function and does not suffer from the mathematical instability of other electrostatic potential fit methods. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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