The Effect of the Combined Volume on the Efficiency of Gibbs Ensemble Simulations

Abstract

Simulation in the Gibbs ensemble, introduced [1,2] and recently reviewed [3] by Panagiotopoulos, combines simulation techniques in the canonical, isobaric and grand-canonical ensembles (all at constant temperature). It has been immediately recognized that the method will face similar limitations at liquid densities as the grand-canonical ensemble simulations, the difficulty of inserting a new molecule into the liquid phase [4]. Accordingly, the cavity biased inserting, originally developed in the grand-canonical ensemble [5,6] was shown to improve the simulation efficiency [7] and improvements in the insertion success rate were also obtained with an orientational biasing technique [8].

Key Words:

• Gibbs ensemble
• benzene
• OPLS
• cavity bias