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Efficient Computation of Polymer Conformation Energy

Stellman, Steven D.; Froimowitz, Mark; Gans, Paul J.

Calculation of intramolecular energy of a polymer due to interactions of non-bonded atoms can be speeded up using simple geometric inequalities. This "zippering" method reduces time dependence of computation from n^2 to n^1.25, where n is the chain length. This technique is especially useful in applications of the pivot algorithm.

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Also Published In

Title
Journal of Computational Physics
DOI
https://doi.org/10.1016/0021-9991(71)90058-1

More About This Work

Academic Units
Epidemiology
Published Here
February 14, 2014