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Conformationally invariant modeling of atomic charges

โœ Scribed by F. Colonna; E.M. Evleth

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
443 KB
Volume
212
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A method is proposed for determining conformationally invariant fitted atom-centered charges. This method incorporates atomic polarizability effects into the charge fitting procedure. For the two systems investigated, glycol and a dipeptide model, it is shown that the fitted charge variations are reduced on including atomic polarizabilities in the fitting procedure. At the same time the accuracy of the model is improved.

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