GUI Reference : 2016/8/11/17:12
UNITS kcal
MOLECULES      1
WATER
NUMMOLS       102
ATOMS       3
OW        15.9994000 -0.82000000
HW        1.00800000  0.41000000
HW        1.00800000  0.41000000
BONDS       2
harm    1    2  700.000000  0.98000000  0.00000000
harm    1    3  700.000000  0.98000000  0.00000000
ANGLES       1
hcos    2    1    3  106.697940  104.510000  0.00000000
FINISH
VDW       3
OW      OW      12-6  232115.998  298.083888  0.00000000
OW      HW      12-6  63566.6290  98.4766956  0.00000000
HW      HW      12-6  17198.6333  32.3369279  0.00000000
CLOSE
