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• W2010911777 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." @default.
• W2010911777 created "2016-06-24" @default.
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• W2010911777 date "1996-01-01" @default.
• W2010911777 modified "2023-10-03" @default.
• W2010911777 title "Consistent implementation of the electronegativity equalization method in molecular mechanics and molecular dynamics" @default.
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• W2010911777 doi "https://doi.org/10.1039/ft9969202469" @default.
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