LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for h2-h2o-class1

      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    10.500000000 zlo zhi

Masses

   1   1.007970 # h
   2  15.999400 # otip
   3   1.007970 # htip

Pair Coeffs # lj/cut/coul/long

   1   0.0380000011   2.4499714540 # h
   2   0.1520725945   3.1506561105 # otip
   3   0.0000000000   0.0000000000 # htip

Bond Coeffs # harmonic

   1   398.7500     0.7461 # h-h
   2   540.6336     0.9570 # otip-htip

Angle Coeffs # harmonic

   1    50.0000   104.5200 # htip-otip-htip

Atoms # full

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

Bonds

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

Angles

     1   1      4      3      5