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A global‐update simulation method for polymer systems
Author(s) -
Heermann Dieter W.,
Yixue Li
Publication year - 1993
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1993.040020301
Subject(s) - observable , monte carlo method , statistical physics , hybrid monte carlo , autocorrelation , mean squared displacement , discretization , dynamic monte carlo method , molecular dynamics , monte carlo molecular modeling , monte carlo method in statistical physics , hamiltonian (control theory) , algorithm , physics , computer science , mathematics , markov chain monte carlo , mathematical optimization , statistics , mathematical analysis , quantum mechanics
We describe a hybrid Monte Carlo algorithm, combining molecular dynamics with the Monte Carlo method, applied to the simulation of polymer systems. It is shown that observables are independent of the discretization error, and the performance, i.e., autocorrelation times of observables, is analyzed. For a dense system representing a polyethylene melt, we present data for the pair distribution function and the mean square displacement of a chain in the bulk. We also investigate the possibility of using a scaled Hamiltonian in the algorithm.