A Fixed-Volume Variant of Gibbs-Ensemble Monte Carlo Yields Significant Speedup in Binodal Calculation

TL;DR

This paper introduces a fixed-volume Gibbs-Ensemble Monte Carlo variant that significantly accelerates binodal calculations for molecular models by eliminating slow volume exchange, maintaining accuracy while reducing computational time.

Contribution

The authors develop a fixed-volume GEMC method that removes volume exchange, enabling faster binodal calculations without sacrificing accuracy.

Findings

Enormous speedup in binodal calculation times.

Maintains accuracy of phase boundary predictions.

Applicable to Lennard-Jones and patchy particle models.

Abstract

Gibbs-ensemble Monte Carlo (GEMC) is a powerful method for calculating the gas-liquid binodals of simple models and small molecules, but is too demanding computationally for realistic models of proteins. Here we discover that the main reason for long simulations is that volume exchange is very slow to achieve, and develop a variant GEMC without volume exchange. The key is to determine an appropriate initial density. Test of this fixed-volume GEMC method on Lennard-Jones and patchy particles shows enormous speedup without any loss of accuracy in predicted binodals. The fast speed of fixed-volume GEMC promises many applications.