Hybrid Monte Carlo simulation of polymer chains

A. Irbäck

doi:10.1063/1.467787

Hybrid Monte Carlo simulation of polymer chains

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We develop the hybrid Monte Carlo method for simulations of single off-lattice polymer chains. We discuss implementation and choice of simulation parameters in some detail. The performance of the algorithm is tested on models for homopolymers with short- or long-range self-repulsion, using chains with 16≤N≤512 monomers. Without excessive fine tuning, we find that the computational cost grows as N^2+z′ with 0.641N∼N^ν(ln N)^-α.

Originalspråk	engelska
Sidor (från-till)	1661-1667
Antal sidor	7
Tidskrift	Journal of Chemical Physics
Volym	101
Nummer	2
DOI	https://doi.org/10.1063/1.467787
Status	Published - 1994

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title = "Hybrid Monte Carlo simulation of polymer chains",

abstract = "We develop the hybrid Monte Carlo method for simulations of single off-lattice polymer chains. We discuss implementation and choice of simulation parameters in some detail. The performance of the algorithm is tested on models for homopolymers with short- or long-range self-repulsion, using chains with 16≤N≤512 monomers. Without excessive fine tuning, we find that the computational cost grows as N2+z′ with 0.641N∼Nν(ln N)-α.",

author = "A. Irb{\"a}ck",

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AB - We develop the hybrid Monte Carlo method for simulations of single off-lattice polymer chains. We discuss implementation and choice of simulation parameters in some detail. The performance of the algorithm is tested on models for homopolymers with short- or long-range self-repulsion, using chains with 16≤N≤512 monomers. Without excessive fine tuning, we find that the computational cost grows as N2+z′ with 0.641N∼Nν(ln N)-α.

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Hybrid Monte Carlo simulation of polymer chains

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