Welcome to the UmbrellaPipeline documentation!
What is the UmbrellaPipeline?
The tool automatically creates a ligand unbinding pathway based on the sterics of a protein/enzyme. It then creates starting conformations along this pathway and runs umbrella sampling. The trajectories can then be analysed using this tool and PMF Values can be calculated.
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License
The UmbrellaPipeline is made available under the MIT License.