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

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.