diff --git a/docs/estimators-fep.rst b/docs/estimators-fep.rst index d633f7a1..0c70586f 100644 --- a/docs/estimators-fep.rst +++ b/docs/estimators-fep.rst @@ -34,7 +34,13 @@ The :meth:`~alchemlyb.estimators.MBAR.fit` method is used to perform the free en >>> mbar_vdw = MBAR().fit(u_nk_vdw) The sum of the endpoint free energy differences will be the free energy of solvation for benzene in water. -The free energy differences (in units of :math:`k_B T`) between each :math:`\lambda` window can be accessed via the ``delta_f_`` attribute:: +The free energy differences (in units of :math:`k_B T`) between each :math:`\lambda` window can be accessed via the ``delta_f_`` attribute. + +The elements of the resulting matrix ``delta_f_`` represent the free energy differences between different lambda windows. Specifically, ``delta_f_[i, j]`` represents the free energy difference between lambda window ``j`` and lambda window ``i``. This matrix can be utilized to obtain the desired free energy differences for various states. + +For instance, to obtain the free energy difference between the lambda values of 0 and 1, you can directly access ``delta_f_.loc[0.00, 1.00]``. + +Additionally, the errors on these differences are accessible via the ``d_delta_f_`` attribute. >>> mbar_coul.delta_f_ 0.00 0.25 0.50 0.75 1.00