For all systems, except atenolol (ATL), a timestep of 1.0 fs was chosen. In ATL, the proximity of the OH group to the NHR2 group in the molecule led to numerical instabilities so a timestep of 0.5 fs was chosen. In total the alchemical pathway was represented with 14 λ steps (0.0, 0.05, 0.1, 0.15, 0.2, 0.25, 0.3, 0.35, 0.4, 0.5, 0.625, 0.75, 0.875, 1.0). The charges and Lennard-Jones interactions were scaled simultaneously. At each λ step the system was allowed to equilibrate for 100,000 timesteps followed by a production stage of 500,000 timesteps during which the perturbation was applied every 100 timesteps. The perturbation was applied to both neighboring λ states. Soft-core potentials were used to avoid singularities and numerical instabilities at low λ values. The simultaneous scaling of Coulomb and LJ interactions was validated against first scaling the charges and then the LJ interactions.