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

TL;DR

This paper adapts bridging Monte Carlo moves from lattice to continuum models for off-lattice polymers, demonstrating significantly improved sampling efficiency and knot analysis in globular states.

Contribution

It introduces and compares three bridging algorithms in continuum models, including necessary acceptance rule corrections, and evaluates their efficiency in globular polymer states.

Findings

Bridging moves are up to 100 times more efficient than slithering snake moves.

First comparison of bridging algorithms' efficiency in off-lattice globular polymers.

Analysis of knot occurrence provides insights into polymer configurations.

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.