Data to support the paper: "Toward Computing the Configurational Entropy of Molecular Mixtures"

This dataset accompanies the article "Toward Computing the Configurational Entropy of Molecular Mixtures" by G. C. Sosso. It contains the numerical data shown in every figure of the article (Figs. 1–6) and of its Supplementary Material (Figs. S1–S17 and Tables S1–S2), as CSV files with one folder per figure. The main system is a set of water–methanol mixtures: rigid TIP4P/2005 water and CGenFF methanol, 1000 molecules, methanol mole fractions 0, 0.2, 0.4, 0.6, 0.8 and 1, from 180 to 320 K at 1 bar. For these mixtures the dataset provides: liquid, harmonic, anharmonic and configurational entropies, computed with both 2PT and thermodynamic-integration anchors at 320 K; species-resolved self-diffusion coefficients, mean squared displacements and self-intermediate scattering functions; the Adam–Gibbs and Arrhenius analyses; bootstrap replicates of the entropy curves. The pure-water benchmarks (TIP4P/2005, q-TIP4P/F and SPC) are included as well. The GROMACS 2022.3 inputs of the water–methanol simulations are also provided: topologies, .mdp files, starting structures and the production .tpr files, together with the inputs of the 320 K thermodynamic-integration windows. Literature data shown in the figures for comparison are not redistributed. Trajectories are available from the author on request. The README describes every file, the units and the conventions. SHA256SUMS.txt lists checksums for all files.