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 <True/False [OPTIONAL, default=False]> <Temp [OPTIONAL]>

The second argument allows you to define whether pyRISM outputs the correlation functions to files. The third argument allows you to override the temperature set in the .toml file. 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.