diff --git a/src/alchemlyb/convergence/convergence.py b/src/alchemlyb/convergence/convergence.py index 41b9b9f9..d109e1ee 100644 --- a/src/alchemlyb/convergence/convergence.py +++ b/src/alchemlyb/convergence/convergence.py @@ -166,6 +166,8 @@ def _forward_backward_convergence_estimate( """ sample = concat(sample_list) result = my_estimator.fit(sample) + if estimator == "MBAR": + my_estimator.initial_f_k = result.delta_f_.iloc[0, :] mean = result.delta_f_.iloc[0, -1] if estimator.lower() == "bar": error = np.sqrt(