Consistent implementation of the electronegativity equalization method in molecular mechanics and molecular dynamics
- 1 January 1996
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 92 (13) , 2469-2474
- https://doi.org/10.1039/ft9969202469
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.Keywords
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