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Theoretical Basis and Accuracy of a Non-iterative Polarization Protocol in Molecular Mechanics Energy Function Calculations by Kim Palmo; Samuel Krimm is a Physics and Astronomy article available to read on EtoBox.

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The theory of dipole polarization as used in molecular mechanics energy functions is analyzed, and the difference in induction energy between an iterative (self-consistent) and non-iterative (one-step) scheme is derived. It is concluded that this difference is bound to be small in most cases, so that a non-iterative polarization model can be expected to give a satisfactory representation of the induction energy. This is demonstrated with examples of configurations of water molecules. The advantages of a one-step procedure are discussed.

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Author

Kim Palmo; Samuel Krimm

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

2004

Language

EN

Field

Physics and Astronomy (Physical Sciences)