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We have computed the two and three-particle contribution to the entropy of aWeeks-Chandler-Andersen fluid via molecular dynamics simulations. Thethree-particle correlation function and entropy were computed with a new methodwhich simplified calculation. Results are qualitatively similar toLennard-Jones systems. We observed a numerical instability in thethree-particle contribution. This phenomenon has been previously detected whenthe traditional method is used, thus it is likely to be intrinsic in thecomputation. While the effect of statistical fluctuations can be removedthrough an extrapolation procedure, the discretization error due to finite binsize is more difficult to characterize. With a correct choice of the bin size,a good estimate of the three-particle entropy contribution can be achieved atany state, even close to the freezing point. We observed that, despite the factthat the magnitude of the three-particle contribution increases significantlycompared to the two-particle contribution as freezing is approached, the errorinduced from overestimation of the excess entropy by the two and three-bodyterms exceeds that induced by approximating the excess entropy with the twobody term alone.

Computation of the equilibrium three-particle entropy for dense atomic fluids by molecular dynamics simulation