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

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.