NWChem topology file Generated by the NWChem prepare module 4.60000000/00/00 00:00:00 amber marat 1 4 5 1 0.833333 1.000000 0.000000 0 1 1 HW Q 1.008000 2 8 OW Q 16.000000 3 8 OWS w 15.999400 4 1 HWS w 1.008000 1 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1 4 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 3 2.55206E-03 1.27603E-03 2.53217E-06 1.26609E-06 2 4 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 3 2.61691E-03 1.30845E-03 2.63324E-06 1.31662E-06 3 4 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 4 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1 0.417000 0.00000E+00 2 -0.834000 0.00000E+00 3 -0.847600 0.00000E+00 4 0.423800 0.00000E+00 5 0.000000 0.00000E+00 1WTR 1 -2 1 1 1 1 3 3 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 spce OW 3 3 3 3 1 spce 2HW 4 4 4 4 2 spce 3HW 4 4 4 4 3 1 2 1 1 0.100000 1.00000E+06 1 3 1 2 0.100000 1.00000E+06 2 3 1 3 0.163333 1.00000E+06 spce HOH 5.220000 WTR 2HW 1 1 1 1 1 1 5 5 5 0 0 1 1 WTR OW 1 1 1 1 1 2 5 5 5 0 0 1 2 WTR 3HW 1 1 1 1 1 1 5 5 5 0 0 1 3