The diffusion coefficients of the final repartitioned and scaled TIP3P models were further corrected for finite size effects following the method by Yeh and Hummer 31 . Three cubic water boxes with increasing side length L were prepared in CHARMM-GUI and simulated in the NPT ensemble for 100 ns using an isotropic barostat. Uncorrected diffusion coefficients Figure : Rate of crashes of MD simulations of neat water as function of total mass m tot (y axis) and repartitioned mass m r (x axis). Contour lines correspond to fixed crash rates k crash in units of (ns • 1000 mols) -1 as computed using eq 6 and the parameters reported in Table .