OpenFF Evaluator

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.

How To Cite:

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}
}

Getting Started

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

Beginner Tutorials:

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

Intermediate Tutorials:

• Tutorial 04 - Optimizing Force Fields

Quick Installation

To install the OpenFF Evaluator from conda, simply run

conda install -c conda-forge openff-evaluator

License

MIT. See the License File for more information.

Copyright

Copyright (c) 2019, Open Force Field Consortium

Acknowledgements

Project structure based on the Computational Molecular Science Python Cookiecutter.