list of features of pyOZ ======================== released: 24. July 2009 version: 0.2.2 * general features o bulk calculations for simple atomic/ionic systems (no atomic details in molecules and molecular ions) on McMillan-Mayer level o simple iteration scheme (direct Picard iteration) o improved iteration scheme (Newton-Raphson/conjugate gradients) for HNC closure o graphics output using Matplotlib * supported closure relations o Hypernetted Chain (HNC) o Percus-Yevick (PY) * supported interatomic potentials o hard spheres potential o Coulomb potential (used together with Ng-renormalization) o charge-induced dipole interaction o Lennard-Jones potential with σ and ε o potential of mean force from external file * supported thermodynamic properties o osmotic coefficient o isothermal compressibility o excess chemical potential o Kirkwood-Buff factor