Note Sprik-Klein model for water. See JCP (1988) 89, 7556. Types O Z 8 H Z 1 P Z 0 Mass 0 nolabel M Z 0 Mass 0 nolabel End Constants a 0.1 A End Units Angstrom Molecule Water1 at 4.065 9.115 7.554 rotated 0 0 0 O at 0.0 0.0 0.0 Type O Rank -1 H2 at polar 0.9572 127.74 0 Rank 0 Type H Q00 = 0.4428 H1 at polar 0.9572 127.74 180 Rank 0 Type H Q00 = 0.4428 M at 0.0 0.0 -0.15 rotated by 45 about 0 0 1 rank 0 Q00 = -0.8856 p1 at a -a -a relative to M rank 0 type P Q00 = 0.0 p2 at -a a -a relative to M rank 0 type P Q00 = 0.0 p3 at -a -a a relative to M rank 0 type P Q00 = 0.0 p4 at a a a relative to M rank 0 type P Q00 = 0.0 End Molecule Water2 at 5.563 -2.191 -4.726 rotated 0 0 0 O at 0.0 0.0 0.0 Type O Rank -1 H2 at polar 0.9572 127.74 0 Rank 0 Type H Q00 = 0.4428 H1 at polar 0.9572 127.74 180 Rank 0 Type H Q00 = 0.4428 M at 0.0 0.0 -0.15 rotated by 45 about 0 0 1 rank 0 Q00 = -0.8856 p1 at a -a -a relative to M rank 0 type P Q00 = 0.0 p2 at -a a -a relative to M rank 0 type P Q00 = 0.0 p3 at -a -a a relative to M rank 0 type P Q00 = 0.0 p4 at a a a relative to M rank 0 type P Q00 = 0.0 End Polarizabilities for Water1 Read rank 0 sites p1 p2 p3 p4 51.165 -17.055 -17.055 -17.055 -17.055 51.165 -17.055 -17.055 -17.055 -17.055 51.165 -17.055 -17.055 -17.055 -17.055 51.165 End Polarizabilities for Water2 Read rank 0 sites p1 p2 p3 p4 51.165 -17.055 -17.055 -17.055 -17.055 51.165 -17.055 -17.055 -17.055 -17.055 51.165 -17.055 -17.055 -17.055 -17.055 51.165 End Units kJ/mol Pairs O O C6 C12 Damping off 00 00 0 1786.568 -2510.4E3 End Damping erf 0.53455 ( default for induction ) End units kJ/mol Switch induce on iterate on