Another addition to the superb MayaChemTools
OpenFECalculateRelativeBindingFreeEnergySepTop.py to calculate Relative Binding Free Energy using a Separated Topologies (SepTop) approach. The script relies on the availability of OpenFE and OpenMM in your environment. The script is quite flexible and allows you to customize a variety of parameters for running the calculations. Many thanks to the developers of OpenFE and OpenMM package for their work enabling the development of the script and the funding organisations for supporting these projects.
