Electrostatics in molecular mechanics

The molecular mechanics program MM2 and its recent successor model electrostatic interaction with bond dipoles, supplemented as necessary with monopoles (for ions) and atomic dipoles (for lone pairs). The MM3 parameterization places increased emphasis on compatibility of intra- and intermolecular van der Waals and electrostatic parameters. This compatibility is needed to allow concurrent molecular structure and intermolecular structure optimization, such as finding optimum molecular conformation in a crystal, for instance. The reader should consult other reviews - for detailed discussions of intramolecular electrostatic interaction in various types of molecules. 

Head-Gordon, and D. J. Fox,y. Chetn. Phys., 90, 5622 (1989). Gaussian-1 Theory A General Procedure for Prediction of Molecular Energies. 

Williams, Acta Crystallogr., Sect. A, 30, 71 (1974). Coulombic Interactions in Crystalline Hydrocarbons. 

Politzer and K. C. Daiker, The Force Concept in Chemistry. B. M. Deb, Ed., Van Nostrand, New York, 1981. See also, P. Politzer and J. S. Murray, this volume. Molecular Electrostatic Potentials and Chemical Reactivity. 

Kollman and L. C. Allen, Chem. Rev., 72, 283 (1972). The Theory of the Hydrogen Bond. See also, S. Scheiner, this volume. Calculating the Properties of Hydrogen Bonds by ab Initio Methods. 

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