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Molecular dynamics simulations of polymers: Methods for optimal Fortran programming

✍ Scribed by D. W. Noid; B. G. Sumpter; B. Wunderlich; G. A. Pfeffer

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 488 KB
Volume: 11
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540110209

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✦ Synopsis

Abstract

The structure of the general classical trajectory FORTRAN code is discussed for use in molecular dynamics simulations of polymer processes. Substantial reductions in the number of mathematical operations in the code are achieved by using statement functions, modifying the ususal chain rule derivatives, applying appropriate vector identities, and using closure relationships among the required derivatives of the potential.

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