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@RiesBen
RiesBen authored Feb 26, 2024
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# ABFE_workflow
[![build-package](https://github.com/bigginlab/ABFE_workflow/actions/workflows/build-package.yml/badge.svg?branch=main)](https://github.com/bigginlab/ABFE_workflow/actions/workflows/build-package.yml)
[![build-package](https://github.com/bigginlab/ABFE_workflow/actions/workflows/build-package.yml/badge.svg)](https://github.com/bigginlab/ABFE_workflow/actions/workflows/build-package.yml)

A snakemake based workflow for ABFE calculations using GMX. The workflow can be scaled on Slurm Queuing systems.
The here provided Cyclophilin D Test systems and experimental values originate from:
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