data.H2O

Created on Tue Aug 24 06:14:07 2021 

           3 atoms
           2 bonds
           1 angles

           2 atom types
           1 bond types
           1 angle types
           0.000000  4.000000 xlo xhi
           0.000000  4.000000 ylo yhi
           0.000000  4.000000 zlo zhi


Masses

    1    15.999400000 # O_3
    2     1.007940000 # H_

Bond Coeffs

    1      559.995206        0.990254  # O_3 H_

Angle Coeffs

    1      120.499822        0.300235        0.267331        0.266745 # H_ O_3 H_

Pair Coeffs

    1        0.060000        3.118146 # O_3 O_3
    2        0.044000        2.571134 # H_ H_

Atoms

       1        1        1     0.00000    2.0000    2.00000   2.00000
       2        1        2     0.00000    3.0000    3.00000   2.00000
       3        1        2     0.00000    1.0000    3.00000   2.00000

Bonds

       1        1        1        2
       2        1        1        3

Angles

       1        1        2        1        3