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TOFF (Topologies from Open Force Fields) is a Python package initially developed to get topologies from the OpenFF initiative. Now it is possible to get GAFF and Espaloma topological parameters as well. It was strongly inspired in this Aniket's script.
Since version 0.1.0 it is also possible to get GAFF and Espaloma.
You can try it out prior to any installation on Binder.
The installation instructions, documentation and tutorials can be found online on ReadTheDocs.
If you have found a bug, please open an issue on the GitHub Issues.
If you have questions on how to use TOFF, or if you want to give feedback or share ideas and new features, please head to the GitHub Discussions.
Please refer to the citation page on the documentation.
This project received funding from Marie Skłodowska-Curie Actions. It was developed in the Computational Biophysics Group of Saarland University.