On the Sampling Method for Grand Canonical Monte Carlo Simulations

Abstract

A bulk Lennard-Jones fluid was simulated using the grand canonical Monte Carlo method. Three different sampling methods were used in the transition matrix, namely the Metropolis, Barker and a third novel method. While it can be shown that the Metropolis method will give the most accurate ensemble averages in the limit of an infinitely long run, the new method termed “Modified Barker Sampling” (MBS), is shown to be superior for the runs of practical length for the particular system studied.