A pedagogical implementation of the RISM equations

• XRISM and DRISM for neat liquids and solute-solvent systems

• Lennard-Jones Potential
• Coulomb Potential
• Long-Range Coulomb Potential

• Hyper-Netted Chain (HNC)
• Percus-Yevick (PY)
• Kovalenko-Hirata (KH)
• Partial Series Expansion (PSE-n)

Pass the input file as an argument to rism_ctrl.py

python rism_ctrl.py INPUT.toml

Example input files are provided in pyrism\data with references in pyrism\data\README.md

• More potentials (Hard-sphere, AB-form LJ)
• MDIIS solver

Copyright (c) 2021, Abdullah Ahmad

Project based on the Computational Molecular Science Python Cookiecutter version 1.2.