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

DOI10.1016/J.CPC.2009.12.012zbMATH Open1205.82032arXiv0912.2009OpenAlexW2120669486MaRDI QIDQ615143FDOQ615143

Authors: Daniel Reith, Peter Virnau 

Publication date: 5 January 2011

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

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.

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

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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)

Cites Work

• A guide to Monte Carlo simulations in statistical physics.
• The pivot algorithm: a highly efficient Monte Carlo method for the self-avoiding walk.
• Monte Carlo methods for the self-avoiding walk
• Title not available (Why is that?)

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• 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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