Molecular simulation and analysis code for excess entropy computed by integrating the radial distribution function, using the Wang–Frenkel (WF) potential.
This is the code behind the study of finite-size effects in excess entropy obtained from RDF integration. The WF parameters used here are α = 1 and λ = 0.5.
MC/— Monte Carlo simulation inputs and run scriptsWF/— Wang–Frenkel potential definition and parametersGRintegrate/— excess entropy by direct integration of g(r)GRintegrate-derivatives/— derivative-based variant of the integrationGRanalytical/— analytical reference expressions for g(r)test/— test cases
The excess entropy of a fluid can be obtained from the pair distribution function via the two-body term of the entropy expansion. Because g(r) is computed in a finite periodic box, the resulting excess entropy carries a system-size dependence. This repository contains the simulations and integration routines used to quantify and correct that dependence.
Raju, D.; et al. Finite-size effects of the excess entropy computed from integrating the radial distribution function. Molecular Physics (2025). https://doi.org/10.1080/00268976.2025.2456115
MIT — see LICENSE.