diff --git a/femto/fe/ddg.py b/femto/fe/ddg.py index 129bfd3..1ec3459 100644 --- a/femto/fe/ddg.py +++ b/femto/fe/ddg.py @@ -90,7 +90,7 @@ def _estimate_f_i( import pymbar.timeseries try: - mbar = pymbar.MBAR(u_kn, n_k) + mbar = pymbar.MBAR(u_kn, n_k, solver_protocol="robust") ddg_dict = mbar.compute_free_energy_differences() return ddg_dict["Delta_f"][0, :], ddg_dict["dDelta_f"][0, :] ** 2, mbar.W_nk