A snakemake-based workflow for binding free energy calculations using GROMACS.
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Description
BindFlow is a snakemake-based workflow for ABFE calculations using GROMACS.
Documentation
The installation instructions, documentation and tutorials can be found online on ReadTheDocs.
Issues
If you have found a bug, please open an issue on the GitHub Issues.
Discussion
If you have questions on how to use BindFlow, or if you want to give feedback or share ideas and new features, please head to the GitHub Discussions.
Citing BindFlow
Please refer to the citation page on the documentation.
Funding
This project received funding from Marie Skłodowska-Curie Actions. It was developed in the Computational Biophysics Group of Saarland University.
Acknowledgment
This project was forked from ABFE_workflow.
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