fe

A comprehensive toolkit for predicting free energies

Modules:

• atm –

  Automated BFE calculations using the alchemical transfer method

• config –

  Common configuration models.

• corrections –

  Compute analytical corrections to free energies.

• ddg –

  Estimate ddG values from sampled data.

• fep –

  Modify OpenMM systems to depend on FEP lambdas.

• inputs –

  Helpers for loading inputs from a standard directory structure.

• reference –

  Utilities for automatically selecting 'reference' atoms for alignment.

• septop –

  Automated BFE calculations using the seperated topology method

• tests –
• utils –

  Common utilities.

• uwham –

  Estimate free energies using the UWHAM method [1]