Statistical thermodynamics in the classical molecular dynamics ensemble. II. Application to computer simulation

The statistical thermodynamics of the classical molecular dynamics ensemble is applied to computer simulation. The general formalism [J. Chem. Phys. 100, 3048 (1994)] is worked out for pairwise additive intermolecular potentials. Specific use is made of the multicenter n/m-Mie interaction. Cutoff corrections for arbitrary thermodynamic functions are devised.