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The Theory of Intermolecular Forces$
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Anthony Stone

Print publication date: 2013

Print ISBN-13: 9780199672394

Published to Oxford Scholarship Online: May 2013

DOI: 10.1093/acprof:oso/9780199672394.001.0001

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Practical Models for Intermolecular Potentials

Practical Models for Intermolecular Potentials

(p.201) 12 Practical Models for Intermolecular Potentials
The Theory of Intermolecular Forces

Anthony J. Stone

Oxford University Press

For almost all applications of the theory of intermolecular forces, it is necessary to represent the interaction potential in a simple analytical form, as the direct evaluation of the energy and forces from first principles every time they are needed is often much too time-consuming. Moreover, analytical representations that are suitable for small molecules may be too elaborate for the study of proteins, so a variety of forms has emerged. We explore the types of intermolecular potential that have been proposed, and the methods that have been used to construct them.

Keywords:   analytical potentials, model potentials, Lennard-Jones, Born-Mayer, atom—atom potentials, molecular mechanics, water potentials, energy derivatives, forces, torques

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