. Author manuscript; available in PMC: 2020 Sep 10.

Published in final edited form as: J Chem Theory Comput. 2019 Aug 29;15(9):4982–5000. doi: 10.1021/acs.jctc.9b00327

Table 7.

Solute-Water Pair Interaction Energies and Distances for Model Compound M2.

Water Orientation	Energy (kcal/mol)					Distance (Å)
	QM	Additive		Drude		QM	Additive		Drude
	QM	MM	MM-QM	MM	MM-QM	QM	MM	MM-QM	MM	MM-QM
a	−5.60	−7.04	−1.44	−5.40	0.20	1.96	1.75	−0.21	1.97	0.01
b	−6.81	−7.37	−0.57	−6.77	0.04	1.94	1.77	−0.17	1.90	−0.04
c	−4.58	−6.45	−1.87	−4.41	0.18	2.03	1.89	−0.14	2.02	−0.01
d	−4.79	−6.65	−1.86	−4.75	0.04	2.01	1.89	−0.12	2.02	0.01
Average			−1.43		0.11			−0.16		0.00
Standard deviation			0.61		0.09			0.04		0.02

The average and standard deviations of the difference between the MM and QM values (MM-QM) for interaction energies and the distances for M2 are also presented pictorially in Figure S2 of the SI file.