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:
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.