LAMMPS data file from msi2lmp v3.8 for hydrogen-class1 2 atoms 1 bonds 0 angles 0 dihedrals 0 impropers 1 atom types 1 bond types 0.000000000 10.000000000 xlo xhi 0.000000000 10.000000000 ylo yhi 0.000000000 10.000000000 zlo zhi Masses 1 1.007970 Pair Coeffs 1 0.0380000011 2.4499714540 Bond Coeffs 1 398.7500 0.7461 Atoms 1 1 1 0.000000 4.600000000 5.000000000 5.000000000 2 1 1 0.000000 5.400000000 5.000000000 5.000000000 Bonds 1 1 1 2