Sample simulation files for "Finite-size effects of the excess entropy computed from integrating the radial distribution function." Please read the README file for more information, and refer to the main manuscript for more details.
The data set consists of sample simulation files to compute excess entropy from Monte Carlo simulations using the Wang–Ramirez–Dobnikar–Frenkel (WF) pair interaction potential by thermodynamic integration and by integration of the radial distribution function. The thermodynamic integration can be performed by performing simulations by varying the value of lambda from 0 to 1 in the WF potential. It can be shown that excess entropy computed by integrating the radial distribution function is identical to that of excess entropy computed from thermodynamic integration at low densities, provided the radial distribution function is extrapolated to the thermodynamic limit (van der Vegt correction). At higher densities, differences up to 20% are observed.