To keep the computational cost low, we chose the inner region to have a radius of 8 Å and the outer region a radius of 30 Å. The standard potential model SEP was used for the polarizable embedding in the inner region and TIP3P for the charges in the outer region of the environment. The Lennard-Jones 12-6 parameters used for the inner and outer regions were taken from the OPLS-AA force field. From the MD simulation, 3000 snapshots with a step size of 1.0 ps were extracted starting after 1 ns. During the geometry optimization and calculation of molecular properties, some snapshots were found to have convergence issues or to be statistical outliers. To identify the latter, we calculated the absolute Z-score for each snapshot, which is defined as,