A Python 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
- Gillan's method
Copyright (c) 2023, Abdullah Ahmad