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Updated: Oct 1, 2025

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
Published on: July 4, 2016
Hard-disk dipoles and non-reversible Markov chains
Philipp Höllmer1, A C Maggs2, Werner Krauth3
1Physikalisches Institut and Bethe Center for Theoretical Physics, University of Bonn, Nussallee 12, 53115 Bonn, Germany.
Abstract:
We benchmark event-chain Monte Carlo (ECMC) algorithms for tethered hard-disk dipoles in two dimensions in view of application of ECMC to water models in molecular simulation. We characterize the rotation dynamics of dipoles through the integrated autocorrelation times of the polarization. The non-reversible straight, reflective, forward, and Newtonian ECMC algorithms are all event-driven and only move a single hard disk at any time. They differ only in their update rules at event times. We show that they realize considerable speedups with respect to the local reversible Metropolis algorithm with single-disk moves. We also find significant speed differences among the ECMC variants. Newtonian ECMC appears particularly well-suited for overcoming the dynamical arrest that has plagued straight ECMC for three-dimensional dipolar models with Coulomb interactions.
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