lammps/examples/gcmc/H2O.txt

# CO2 molecule file. TraPPE model.

3 atoms
2 bonds
1 angles

Coords

1    1.12456   0.09298   1.27452
2    1.53683   0.75606   1.89928
3    0.49482   0.56390   0.65678

Types

1        1  
2        2   
3        2  

Charges 

1       -0.8472
2        0.4236 
3        0.4236  

Bonds

1   1      1      2
2   1      1      3

Angles

1   1      2      1      3

Shake Flags

1 1
2 1
3 1

Shake Atoms

1 1 2 3
2 1 2 3
3 1 2 3

Shake Bond Types

1 1 1 1
2 1 1 1
3 1 1 1

Special Bond Counts

1 2 0 0
2 1 1 0
3 1 1 0

Special Bonds

1 2 3
2 1 3
3 1 2