absolv

Absolute solvation free energy calculations using OpenMM

Modules:

• config –

  Configure free energy calculations.

• fep –

  Prepare OpenMM systems for FEP calculations.

• neq –

  Run non-equilibrium forward and reverse sampling.

• runner –

  Run calculations defined by a config.

• setup –

  Setup systems ready for calculations.

• tests –
• utils –

  Common utils