Molecular dynamics simulation of polymer chains with excluded volume

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Abstract
Molecular dynamics simulation techniques have been used to study the equilibrium configurational properties of freely moving polymer chains constructed from linked elastic spheres. The mean square end-to-end distance and radius of gyration are found to vary exponentially with chain length, and the results are similar to those obtained in Monte Carlo and self-avoiding walk studies. It is suggested that molecular dynamics is capable of yielding results of the same quality as Monte Carlo, while avoiding the inherent sampling problems.

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