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

Daniel Reith; Peter Virnau

doi:10.1016/j.cpc.2009.12.012

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arXiv · 0912.2009

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

Daniel Reith·Peter Virnau

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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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Daniel Reith, Peter Virnau. 2009-12-10. Implementation and performance analysis of bridging Monte Carlo moves for off-lattice single chain polymers in globular states. https://doi.org/10.1016/j.cpc.2009.12.012

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