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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

Chapter:
(p.201) 12 Practical Models for Intermolecular Potentials
Source:
The Theory of Intermolecular Forces
Author(s):

Anthony J. Stone

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780199672394.003.0012

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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