We found a large difference in the impact of explicit water molecules between the combined DIV + THQ and DIV alone datasets. The correlations within the THQ dataset do not benefit from the inclusion of the additional water molecules in any protocol. For the combined dataset we find that up to around 5 explicit water molecules improves the rankings for all protocols (see Figure ). After 50 water molecules are included 1traj performance drops to show no significant correlation with experiment and is only slightly improved as more molecules are added. A similar pattern is observed for the 1traj-ar and 2traj-ar results although, after the initial improvements, performance is more stable until 100 water molecules are included when an even sharper fall off is observed.