Mode excitation Monte Carlo simulations of mesoscopically large membranes

TL;DR

This paper introduces a Monte Carlo simulation method with collective lipid moves that significantly accelerates the relaxation of long wavelength fluctuations in large membrane models, enabling more efficient mesoscopic membrane simulations.

Contribution

The paper presents a novel Monte Carlo algorithm with collective moves that drastically reduces relaxation times in large membrane simulations.

Findings

Relaxation time reduced by two orders of magnitude.

Efficient simulation of mesoscopically large membranes.

Applicable to solvent-free coarse-grained membrane models.

Abstract

Solvent-free coarse grained models represent one of the most promising approaches for molecular simulations of mesoscopically large membranes. In these models, the size of the simulated membrane is limited by the slow relaxation time of longest bending mode. Here, we present a Monte Carlo algorithm with update moves in which all the lipids are displaced simultaneously. These collective moves result in fast excitation and relaxation of the long wavelength thermal fluctuations. We apply the method to simulations of a bilayer membrane of linear size $\sim 50 {\rm nm}$ and show reduction of the relaxation time by two orders of magnitudes when compared to conventional Monte Carlo.