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Treatment of Multibody Interactions in Molecular Simulations of Systems with General Bond Networks by Tuzun, Robert E.; Noid, Donald W.; Sumpter, Bobby G. is a Chemistry article available to read on EtoBox.

What is Treatment of Multibody Interactions in Molecular Simulations of Systems with General Bond Networks about?

One of the most formidable difficulties in the computer programming of molecular simulations is the sometimes complicated bookkeeping required for keeping track of internal coordinates and their Ž . derivatives. A completely general method for keeping track of stretch two-body , Ž . bend three-body , and torsion, wag, and other four-body interactions for ANY bond network is presented. Computer code using this method for calculating internal coordinates and their derivatives can be used for completely different types of bond networks, no matter how complex, with little or no modification. The method is designed to incorporate recent improved formulas for calculating internal coordinates and their derivatives to ensure the most optimal calculation sequence.

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Author

Tuzun, Robert E.; Noid, Donald W.; Sumpter, Bobby G.

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

1997

Language

EN

Field

Chemistry (Physical Sciences)