Molecular dynamics simulations of polymers: Methods for optimal Fortran programming
- 1 March 1990
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 11 (2) , 236-241
- https://doi.org/10.1002/jcc.540110209
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.Keywords
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