On the Maximum Displacement Parameter in Monte Carlo Simulations of Mixtures

When using the Monte Carlo Method in Condensed Matter Physics, the trial configurations of the systems are generated in a Markovian way through configuration space. The particles are moved (conventionally one at a time) an arbitrary distance from their current position to new positions equally distributed on a cube of side 2δ centered on their current positions. This quantity δ, is called the Maximum Displacement Allowed to particles (MDA). Usually this value is adjusted in order to give an average probability of accepting a trial configuration of 0.5 [1]. Chapman and Quirke [2] have studied whether this choice really represents an optimum figure using a Lennard-Jones system. More recently, the influence of the MDA on the mean square displacement for a system in which only one kind of particle moves has been considered [3].