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Molecular dynamics simulations of polymers: Methods for optimal Fortran programming
Author(s) -
Noid D. W.,
Sumpter B. G.,
Wunderlich B.,
Pfeffer G. A.
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110209
Subject(s) - fortran , code (set theory) , computer science , statement (logic) , chain rule (probability) , molecular dynamics , closure (psychology) , trajectory , chain (unit) , programming language , mathematics , mathematical optimization , computational science , computational chemistry , chemistry , physics , artificial intelligence , set (abstract data type) , posterior probability , astronomy , law of total probability , bayesian probability , political science , economics , law , market economy
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.