Defining Relative Hydration Free Energy Calculations#

Relative hydration free energy calculations are very similar to relative binding free energy calculations. The main difference is that there is no protein component.

You can easily set up an AlchemicalNetwork for an RHFE with the RHFEAlchemicalNetworkPlanner.

Just as with the RBFE, the RHFE involves setting up a LigandNetwork and a ChemicalSystem for each ligand, and then using these (along with the provided Protocol) to create the associated AlchemicalNetwork.

To customize beyond what the RHFE planner can do, many of the same documents that help with customizing RBFE setups are also relevant: