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A Method for Handling Branch Points in Monte Carlo Simulations
Author(s) -
Xu Guoqiang,
Mattice Wayne L.
Publication year - 2002
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 - 10.1002/1521-3919(20020801)11:6<649::aid-mats649>3.0.co;2-m
Subject(s) - monte carlo method , square lattice , lattice (music) , statistical physics , mean squared displacement , dynamic monte carlo method , monte carlo molecular modeling , hybrid monte carlo , relaxation (psychology) , physics , monte carlo method in statistical physics , mathematics , markov chain monte carlo , molecular dynamics , quantum mechanics , statistics , psychology , social psychology , acoustics , ising model
A general procedure is described for introducing branch point relaxation into a Metropolis Monte Carlo simulation of molecules expressed on the discrete space of a lattice. The lattice may be of any type. When applied to regular tri‐ and tetrafunctional stars represented by self‐avoiding walks on a high‐coordination lattice, the method produces the expected behavior for the mean‐square dimensions, displacement of the center of the mass, and the times for internal relaxation of the branches. The method is easily generalized to branch points of higher functionality and molecules that contain multiple branch points.