. Author manuscript; available in PMC: 2008 Sep 18.

Published in final edited form as: J Chem Theory Comput. 2007;3(6):1927–1946. doi: 10.1021/ct700100a

Table 9.

Differences between empirical and QM values and RMS fluctuations about the average differences and ratios for the rare gas interactions with methanol and ethanol.

Orientation	MeOH+He		MeOH+Ne		EtOH+He		EtOH+Ne
CHARMM22	ΔR_min	ΔE_int	ΔR_min	ΔE_int	ΔR_min	ΔE_int	ΔR_min	ΔE_int
BIS	−0.12	−0.01	0.03	0.15	−0.18	−0.03	0.02	0.26
180	0.03	0.02	0.14	0.23	0.00	0.02	0.12	0.25
120	−0.32	−0.03	−0.08	0.16	−0.36	−0.06	−0.10	0.17
ROH	−0.33	0.01	−0.16	0.37	−0.36	0.01	−0.15	0.38
CH3	0.19	0.06	0.20	0.34	0.00	0.02	0.10	0.37
CH2	n/a	n/a	n/a	n/a	−0.15	−0.01	0.03	0.28
RMS	0.20	0.03	0.15	0.10	0.15	0.03	0.10	0.07

Drude	ΔR_min	ΔE_int	ΔR_min	ΔE_int	ΔR_min	ΔE_int	ΔR_min	ΔE_int

BIS	−0.14	−0.02	−0.03	0.11	−0.20	−0.02	−0.04	0.23
180	0.02	0.02	0.10	0.22	0.00	0.02	0.10	0.24
120	−0.33	−0.04	−0.13	0.12	−0.39	−0.05	−0.16	0.15
ROH	−0.35	0.01	−0.28	0.28	−0.37	0.01	−0.28	0.31
CH3	0.16	0.03	0.17	0.29	−0.02	0.01	0.08	0.37
CH2	n/a	n/a	n/a	n/a	−0.26	−0.03	−0.08	0.23
RMS	0.20	0.03	0.16	0.08	0.15	0.03	0.13	0.07

Interaction energy differences (kcal/mol) and distance differences (Å) are calculated as X^model-X^QM.