SPCE box
units kJ
molecular types 1
spce water
nummols  256
atoms 3
OW        16.0000      -0.82000     1    0    0d.a
HW         1.0000       0.41000     1    0    0.h.
HW         1.0000       0.41000     1    0    0.h.
constraints 3
   1    2    1.000
   1    3    1.000
   2    3    1.633
finish
vdW 3
   OW      OW   12-6 0.26330E+07      2617.0 1.0000 1.0000 1.0000
   OW      HW   12-6 0.00000E+00 0.00000E+00 1.0000 1.0000 1.0000
   HW      HW   12-6 0.00000E+00 0.00000E+00 1.0000 1.0000 1.0000
close
