LAMMPS C3H8 molecule file 3 atoms 2 bonds 1 angles 44.097 mass 0.0 0.0 0.0 com 0.0 0.0 0.0 0.0 0.0 0.0 inertia Coords 1 14.0989 17.0262 6.59279 2 14.7373 16.0895 6.93905 3 13.7524 14.8756 9.31852 Types 1 2 2 3 3 2 Masses 1 15.035 2 14.027 3 15.035 Charges 1 0.0 2 0.0 3 0.0 Bonds 1 1 1 2 2 1 2 3 Angles 1 1 1 2 3 Special Bond Counts 1 1 1 0 2 2 0 0 3 1 1 0 Special Bonds 1 2 3 2 1 3 3 2 1 Shake Flags 1 1 2 1 3 1 Shake Atoms 1 2 1 3 2 2 1 3 3 2 1 3 Shake Bond Types 1 1 1 1 2 1 1 1 3 1 1 1