Data were taken from our recent absolute binding free energy study -specifically, for the long (30 ns per simulation) non-adaptive runs. Simulation details are given in Clark et al.. In free energy calculations, the Hamiltonian, H, is parameterised by λ. λ scales the strength of intermolecular interactions of the ligand in absolute binding free energy calculations. The real data consist of simulations run at λ = 0, where (a subset of) interactions are fully active, at λ = 1, where these interactions are removed, and at several intermediate values. An important quantity is the gradient ∂H ∂λ , as the free energy change for a transformation can be estimated by integrating the mean gradient over λ. Therefore, we base our testing on the time series of (integrated) ∂H ∂λ . All sampled ∂H ∂λ are provided on Zenodo. To provide challenging test data, we mainly use data from the "bound vanish" stage of the thermodynamic cycle, where the ligand intermolecular Lennard-Jones terms are progressively removed while the ligand is restrained in the protein binding site. The bound vanish stage generally shows the most pronounced initial transient and longest correlation times. The data include 5 different test systems (see section S3 of Clark et al. for more details) with ligands ranging from small and rigid benzene up to a 70-atom ligand, ensuring diverse initial transient and autocorrelation behaviour. The complexes were the L99A mutant of T4 lysozyme (T4L) with benzene, human macrophage migration inihibition factor (MIF) with the ligand MIF180, mouse double minute 2 homologue (with a truncated lid) with the ligands Pip2 and Nutlin, and phosphodiesterase 2a with the ligand "P10". Some analysis was also performed for the free vanish stage, where the ligand intermolecular Lennard-Jones interactions are removed in water. All simulations were performed with a 4 fs time step and ∂H ∂λ was saved every 200 steps. For each system, a time series of estimated free energy change against simulation time was produced by integrating ∂H ∂λ over λ using the trapezoidal rule. 47 Hence, the A of previous sections is replaced with ∆G. These time series were averaged over the 5 replicate runs performed for each system to provide less noisy estimates of model parameters discussed in Section 3.2.