TABLE I.

Electrostatic Parameters in the nonpolarizable PHLB and polarizable CHEQ Force Fields (Part I)

Atom	Atom	PHLB	CHEQ
Name	Type	Charge	Chargea	χb	$({\eta }_i^{○})$b/2
C1	CTS	0.125	0.329	310	98
H1	HAS	0.090	0.030	295	251
O1	OHS	−0.660	−0.576	515	154
HO1	HOS	0.430	0.426	88	259
C2	CTS	0.140	0.187	310	98
H2	HAS	0.090	0.082	268	251
C5	CTS	0.250	0.349	290	98
H5	HAS	0.090	0.054	268	251
O5	OES	−0.400	−0.455	500	154
NT	NG1	−0.470	−0.745	557	149
HNT	HG	0.310	0.349	99	297
C7	CG	0.510	0.852	216	123
O7	OG	−0.510	−0.580	626	190
C8	CT3G	−0.200	−0.654	470	120
H81	HA3G	0.090	0.170	271	251
H82	HA3G	0.090	0.170	271	251
H83	HA3G	0.090	0.170	271	251

^aAtomic partial charges in CHEQ model redistribute according to conformational change. Here displayed the average partial charge on each NAG atom based on the solution simulation trajectory.

^bElectronegativity χ and atomic hardness η are in units of $\frac{kcal/mol}{e}$ and $\frac{kcal/mol}{e^2}$, respectively. The values for η correspond identically to J_ii in the text discussion.