Figure 4.

(a) RESP charges for phenol calculated in vacuo at the HF/6-31G* level. (b) DDEC/ONETEP charges calculated in a 20 molecule water cluster using with identical simulation parameters as Section 2.4. (c) Same as in part b, but within a 86 atom cluster representing the T4 lysozyme L99A/M102E binding pocket. Charges for parts b and c have been averaged over five different conformations. Standard error of the mean is less than 0.01 e for the −OH group, and the maximum on any atom is 0.018 e.