The OpenFF Evaluator is a scalable framework for the automated estimation of physical property data sets from molecular simulation and molecular simulation data.

See the documentation for more information.

Please cite the JCTC paper or use this BibTeX reference:

@article{boothroyd2022open,
  title={Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation},
  author={Boothroyd, Simon and Wang, Lee-Ping and Mobley, David L and Chodera, John D and Shirts, Michael R},
  journal={Journal of Chemical Theory and Computation},
  volume={18},
  number={6},
  pages={3566--3576},
  year={2022},
  publisher={ACS Publications}
}

The best place to get acquainted with the framework is through the mini-tutorial series.

• Tutorial 01 - Loading Data Sets
• Tutorial 02 - Estimating Data Sets
• Tutorial 03 - Analysing Data Sets

• Tutorial 04 - Optimizing Force Fields

To install the OpenFF Evaluator from conda, simply run

conda install -c conda-forge openff-evaluator

MIT. See the License File for more information.

Copyright (c) 2019, Open Force Field Consortium

Project structure based on the Computational Molecular Science Python Cookiecutter.