MultiState Iterative Boltzmann Inversion (MS-IBI)

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A package to help you manage and run pair potential optimizations using multistate iterative Boltzmann inversion.

Install from source:

git clone https://github.com/cmelab/msibi.git
cd msibi
conda env create -f environment.yml
conda activate msibi
pip install .

Citation

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" 
}