A collection of functions written in Python to analyze pairing and clustering of molecular systems. The algorithms implemented are from Sevick et al. (DOI: 10.1063/1.454720)
If you use this package, please cite this repo and the paper in which we demonstrated its utility. The BibTex reference for this repo is
@misc{pairing_thompson_2019,
author = "Thompson, Matthew W. and Matsumoto, Ray",
title = "pairing",
year = "2019",
doi = "10.5281/zenodo.2822762",
version = "0.0",
url = "https://doi.org/10.5281/zenodo.2822762"
}
and the paper is
@article{matsumoto2019,
author = "Matsumoto, Ray A. and Thompson, Matthew W. and Cummings, Peter T.",
title = "Ion Pairing Controls Physical Properties of Ionic Liquid-Solvent Mixtures",
journal = "The Journal of Physical Chemistry B",
year = "2019",
doi = "10.1021/acs.jpcb.9b08509",
url = "https://doi.org/10.1021/acs.jpcb.9b08509",
}
Copyright (c) 2018, Matthew W. Thompson, Ray Matsumoto
Project based on the Computational Chemistry Python Cookiecutter