This repository contain examples of running hydration free energy (HFE) in OpenMM. The notebook calculates the HFE for ethanol in TIP3P waterbox with GAFF force field parameters. The calculation of HFE (or ), is split into the electrostatic and van der Waals (vdW) contributions:
The vdW interaction between ethanol and the solvent is decoupled while the electrostatics are annihilated. Thus requires an extra calculation in vacuum
The final HFE are: