. 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 4.

Alcohol-water minimum interaction distance differences relative to QM data.

	R_QM^a	ΔR_C22^b	ΔR_Drude^b	ΔR_C22,%	ΔR_Drude,%	RRMS_C22^c	RRMS_Drude^c
MeOH						0.05	0.05
BIS	1.98	−0.14	−0.08	−7	−4
180	2.12	−0.23	−0.14	−11	−7
120	1.95	−0.11	−0.09	−6	−5
ROH	1.95	−0.13	−0.01	−7	−1

EtOH						0.06	0.04
BIS	1.98	−0.12	−0.09	−6	−5
180	2.12	−0.24	−0.13	−11	−6
120	1.97	−0.08	−0.10	−4	−5
ROH	1.95	−0.13	−0.02	−7	−1

1-PrOH						0.06	0.04
BIS	1.98	−0.12	−0.09	−6	−5
180	2.12	−0.24	−0.13	−11	−6
120	1.97	−0.08	−0.09	−4	−5
ROH	1.95	−0.13	−0.02	−7	−1

2-PrOH						0.07	0.04
BIS	1.97	−0.13	0.00	−7	0
180	2.10	−0.23	−0.04	−11	−2
120	1.96	−0.05	−0.01	−3	−1
ROH	1.97	−0.09	0.06	−5	3

Distance in Å, See Figure 2 for interaction orientations. Results for the polarizable model include off-diagonal (i.e. NBFIX) O_alcohol…O_water LJ parameters.

QM calculations are performed at LMP2/cc-pvQZ//MP2/6-31G* level of theory.

ΔRⁱ _model = Rⁱ _min(model) − Rⁱ _min(QM), where Rⁱ _min(model) is minimum energy distance corresponding to CHARMM22 or Drude models for i^th orientation.

Relative RMS error calculated for the difference ΔRⁱ _alcohol − ΔR^ave _alcohol, where ΔR^ave _alcohol is the average difference between model and QM calculations for a given alcohol molecule.