Chemistry Letters, Vol.31, No.4, 442-443, 2002
An efficient method for the direct evaluation of the excess entropy for two-center-Lennard-Jones liquids using the average of scaled acceptance ratios
We present a direct evaluation of the excess entropy for two-center-Lennard-Jones liquids from the canonical ensemble average of scaled acceptance ratios during a single Monte Carlo or molecular dynamics simulation. The scaled acceptance ratios are averaged over virtual random configurations generated by separate parallel Monte Carlo procedures, No reference system is needed except the ideal gas and so the absolute excess entropy is obtained. The method is extremely efficient.