LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for h2-h2o-class2b

      5 atoms
      3 bonds
      1 angles
      0 dihedrals
      0 impropers

   3 atom types
   2 bond types
   1 angle types

    -0.200000000     9.800000000 xlo xhi
    -0.200000000     9.800000000 ylo yhi
    -0.500000000     9.500000000 zlo zhi

Masses

   1  15.999400 # o*
   2   1.007970 # h*
   3   1.007970 # h

Pair Coeffs # lj/class2/coul/long

   1   0.2740000000   3.6080000000 # o*
   2   0.0130000000   1.0980000000 # h*
   3   0.0200000000   2.9950000000 # h

Bond Coeffs # class2

   1     0.9700   563.2800 -1428.2200  1902.1200 # o*-h*
   2     0.7414   414.0000     0.0000     0.0000 # h-h

Angle Coeffs # class2

   1   103.7000    49.8400   -11.6000    -8.0000 # h*-o*-h*

BondBond Coeffs

  1    -9.5000     0.9700     0.9700 

BondAngle Coeffs

  1    22.3500    22.3500     0.9700     0.9700 

Atoms # full

      1      2   1 -0.834000     5.000000000     5.000000000     2.500000000   0   0   0 # o*
      2      2   2  0.417000     4.000000000     5.000000000     2.500000000   0   0   0 # h*
      3      2   2  0.417000     5.000000000     4.000000000     2.500000000   0   0   0 # h*
      4      1   3  0.000000     4.600000000     5.000000000     7.500000000   0   0   0 # h
      5      1   3  0.000000     5.400000000     5.000000000     7.500000000   0   0   0 # h

Bonds

     1   1      1      2
     2   1      1      3
     3   2      4      5

Angles

     1   1      2      1      3