TABLE I.

Parameters for uAMOEBA water model.

Parameter name	Units	uAMOEBA	AMOEBA0325	iAMOEBA29
O–H equilibrium bond length	Å	0.949 9	0.957 2	0.958 4
O–H bond force constant	kcal/mol Å−2	557.55	529.60	557.63
H–O–H equilibrium angle	deg	105.95	108.50	106.48
H–O–H angle force constant	kcal/mol Å−2	48.93	34.05	49.90
H–H Urey–Bradley length	Å	1.516 8	1.553 7	1.535 7
H–H Urey–Bradley force constant	kcal/mol Å−2	−9.74	38.25	−10.31
Oxygen vdW sigma	Å	3.755 3	3.405 0	3.645 3
Oxygen vdW epsilon	kcal/mol	0.142	0.110	0.197
Hydrogen vdW sigma	Å	…	2.655	…
Hydrogen vdW epsilon	kcal/mol	…	0.013 5	…
Hydrogen vdW reduction factor	none	…	0.91	…
Oxygen charge	e	…	−0.519 66	−0.594 02
Oxygen dipole Z-component	e bohr	0.708 89	0.142 79	0.088 48
Oxygen quadrupole XX-component	e bohr2	2.080 11	0.379 28	0.226 18
Oxygen quadrupole YY-component	e bohr2	−2.088 28	−0.418 09	−0.322 44
Oxygen quadrupole ZZ-component	e bohr2	0.008 17	0.038 81	0.096 26
Hydrogen charge	e	…	0.259 83	0.297 01
Hydrogen dipole X-component	e bohr	…	−0.038 59	−0.093 91
Hydrogen dipole Z-component	e bohr	…	−0.058 18	−0.125 60
Hydrogen quadrupole XX-component	e bohr2	…	−0.036 73	0.187 54
Hydrogen quadrupole YY-component	e bohr2	…	−0.107 39	0.021 74
Hydrogen quadrupole XZ-component	e bohr2	…	−0.002 03	−0.036 35
Hydrogen quadrupole ZZ-component	e bohr2	…	0.144 12	−0.209 28
Oxygen polarizability	Å3	1.720 9	0.837 0	0.806 4
Hydrogen polarizability	Å3	…	0.496 0	0.504 8
Polarization damping factor	Å−1	0.390	0.390	0.236