Table 1.

Illustration of which terms are included in the various energies for the ethanol molecules in Figure 1 (atom names are shown in that figure, except that H1 indicates either H11 or H12 and H2 indicates H21, H22, or H23).

	$E_{\text{Q}\text{M}1+\text{ptch}2}^{\text{H}\text{L}}$	$E_{\text{M}\text{M}1,{\text{q}}_1=0}^{\text{H}\text{L}}$	$E_{\text{M}\text{M}1,\text{ptch}2}^{\text{H}\text{L}}$	$E_{\text{M}\text{M}12}^{\text{C}\text{L}}$	$E_{\text{M}\text{M }2-1}^{\text{C}\text{L}}$
BONDS
HO–O	QM	MM	MM	MM
O–C1	QM	MM	MM	MM
C1–H1	QM	MM	MM	MM
C1–C2	QM,HL	MM,HL	MM,HL	MM,CL
C2–H2				MM,CL	MM,CL
ANGLES
HO–O–C1	QM	MM	MM	MM
O–C1–H1	QM	MM	MM	MM
O–C1–C2	QM,HL	MM,HL	MM,HL	MM,CL
H1–C1–C2	QM,HL	MM,HL	MM,HL	MM,CL
C1–C2–H2				MM,CL	MM,CL
DIHEDRALS
HO–O–C1–H1	QM	MM	MM	MM
HO–O–C1–C2	QM,HL	MM,HL	MM,HL	MM,CL
O–C1–C2–H2				MM,CL	MM,CL
H1–C1–C2-H2				MM,CL	MM,CL
NON-BONDED
HO–O	QM
HO–C1	QM
HO–H1	QM		Sc	Sc	Sc
HO–C2	QM,HL		Sc,HL	Sc,CL	Sc,CL
HO–H2	Ptch		Ptch	MM	MM
O–C1	QM
O–H1	QM
O–C2	QM,HL
O–H2	Ptch		Ptch	Sc	Sc
C1–H1	QM
C1–C2	QM,HL
C1–H2	Ptch		Ptch
H1–C2	QM,HL
H1–H2	Ptch		Ptch	Sc	Sc
C2–H2	Ptch,HL		Ptch,HL

QM means that the term is included by the QM calculation, MM that it is included as a MM term, HL or CL that it is treated as a HL or CL atom, Sc that the non-bonded interaction is scaled down, and Ptch that it is treated by point charges.