The ~alchemlyb.estimators.MBAR estimator is a light wrapper around the reference implementation of MBAR [Shirts2008] from pymbar (pymbar.mbar.MBAR). As a generalization of BAR, it uses information from all sampled states to generate an estimate for the free energy difference between each state.
A more robust version of ~alchemlyb.estimators.MBAR is provided as ~alchemlyb.estimators.AutoMBAR, where the class will iteratively try different means of solving the MBAR estimate to avoid unconverged results. The process of iterating different methods is documented in the logger alchemlyb.estimators.AutoMBAR.
alchemlyb.estimators.MBAR
alchemlyb.estimators.AutoMBAR