A package to help you manage and run pair potential optimizations using multistate iterative Boltzmann inversion.
Install from source:
git clone https://github.com/mosdef-hub/msibi.git
cd msibi
pip install .
Details of the underlying method and its validation can be found here.
If you use this package, please cite the above paper. The BibTeX reference is
@article{Moore2014,
author = "Moore, Timothy C. and Iacovella, Christopher R. and McCabe, Clare",
title = "Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion",
journal = "The Journal of Chemical Physics",
year = "2014",
volume = "140",
number = "22",
doi = "http://dx.doi.org/10.1063/1.4880555"
}