Implementation and performance analysis of bridging Monte Carlo moves for off-lattice single chain polymers in globular states

DOI10.1016/J.CPC.2009.12.012MaRDI QIDQ615143zbMATH OpenOpenAlexFDO

Authors Daniel Reith, Peter Virnau

Publication date 5 January 2011

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0912.2009

zbMATH Keywords

knotsglobular polymersoff-lattice Monte Carlo simulations

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20) Statistical mechanics of polymers (82D60)

Abstract: Bridging algorithms are global Monte Carlo moves which allow for an efficient sampling of single polymer chains. In this manuscript we discuss the adaptation of three bridging algorithms from lattice to continuum models, and give details on the corrections to the acceptance rules which are required to fulfill detailed balance. For the first time we are able to compare the efficiency of the moves by analyzing the occurrence of knots in globular states. For a flexible homopolymer chain of length N=1000, independent configurations can be generated up to two orders of magnitude faster than with slithering snake moves.

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Cites work

• scientific article; zbMATH DE number 2050847 (Why is no real title available?)
• A guide to Monte Carlo simulations in statistical physics.
• Monte Carlo methods for the self-avoiding walk
• The pivot algorithm: a highly efficient Monte Carlo method for the self-avoiding walk.

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(3)

• Advanced multicanonical Monte Carlo methods for efficient simulations of nucleation processes of polymers
• Polymers with spatial or topological constraints: theoretical and computational results
• Multi-GPU accelerated multi-spin Monte Carlo simulations of the 2D Ising model

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