On the force bias Monte Carlo simulation of simple Iiquids

The Monte Carlo procedure of MetropOliS et al. 1,2 is widely used to determine the equilibrium structural and ther:modynamic properties of gases, liquids, solids, and mesophases. In a previous paper we introduced a modification of the usual Metropolis procedure that gives more rapid convergence and thereby much more efficient Monte Carlo runs. In this new procedure each particle move is chosen with greater probability in the direction of the instantaneous force on the particle than in other directions. The particle moves therefore usually lead to a lowering of the overall potential energy and thereby to a higher acceptance probability than in the usual MetropoliS procedure. The new procedure, appropriately called the force bias method, was then applied to a study of ST-2 water to very good effect.