Protocol : FAH Nonequilibrium Cycling

OpenFreeEnergy / alchemiscale-fah

protocols and compute service for using alchemiscale with Folding@Home

MIT License

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Protocol : FAH Nonequilibrium Cycling #3

Closed dotsdl closed 1 month ago

dotsdl commented 2 years ago

Implement a FAH-oriented NonEquilibriumCyclingProtocol, based on that in choderalab/feflow.

dotsdl commented 2 years ago

This protocol reflects the technique currently used for Covid Moonshot.

dotsdl commented 2 years ago

Implementing a gufe Protocol subclass in perses.protocols that will be used as the basis for the FAH-specific protocol in fah-alchemy.protocols. This first implementation will only support OpenMM.

dotsdl commented 1 month ago

Closed by #7.