Issue 13, 1996
From the journal:

Journal of the Chemical Society, Faraday Transactions

Consistent implementation of the electronegativity equalization method in molecular mechanics and molecular dynamics

Konstantin S. Smirnov  and  Bastiaan van de Graaf  

Abstract

An approach for the inclusion of geometry-dependent charges in molecular mechanics (MM) and molecular dynamics (MD) calculations on the basis of the electronegativity equalization method (EEM) is proposed and tested. It is shown that for a consistent implementation of EEM, the force field has to be extended with charge-dependent intraatomic terms. This extension simplifies MD and MM calculations on both molecular and supramolecular systems. Compared with calculations with fixed charges the present approach leads only to a modest increase in the computational overhead.

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Article information

DOI
https://doi.org/10.1039/FT9969202469
Article type
Paper

J. Chem. Soc., Faraday Trans., 1996,92, 2469-2474

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Consistent implementation of the electronegativity equalization method in molecular mechanics and molecular dynamics

K. S. Smirnov and B. van de Graaf, J. Chem. Soc., Faraday Trans., 1996, 92, 2469 DOI: 10.1039/FT9969202469

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