LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 13 12 atoms 2 atom types 12 bonds 2 bond types 18 angles 2 angle types 24 dihedrals 3 dihedral types 6 impropers 1 improper types -1.4180000000000000e-02 9.9858200000000004e+00 xlo xhi -0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi -1.0000000000000000e+01 0.0000000000000000e+00 zlo zhi Masses 1 1.00797 2 12.0112 Pair Coeffs 1 0.02 2.995 2 0.064 4.01 Bond Coeffs 1 1.0982 372.825 -803.453 894.317 2 1.417 470.836 -627.618 1327.63 Angle Coeffs 1 117.94 35.1558 -12.4682 0 2 118.9 61.0226 -34.9931 0 BondBond Coeffs 1 1.0795 1.0982 1.417 2 68.2856 1.417 1.417 BondAngle Coeffs 1 24.2183 20.0033 1.0982 1.417 2 28.8708 28.8708 1.417 1.417 Dihedral Coeffs 1 0 0 3.9661 0 0 0 2 0 0 1.8769 0 0 0 3 8.3667 0 1.1932 0 0 0 AngleAngleTorsion Coeffs 1 -4.8141 117.94 118.9 2 0.3598 117.94 117.94 3 0 118.9 118.9 EndBondTorsion Coeffs 1 0 -0.4669 0 0 -6.8958 0 1.0982 1.417 2 0 -0.689 0 0 -0.689 0 1.0982 1.0982 3 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 MiddleBondTorsion Coeffs 1 0 -1.1521 0 1.417 2 0 4.8228 0 1.417 3 27.5989 -2.312 0 1.417 BondBond13 Coeffs 1 -6.2741 1.0982 1.417 2 -1.7077 1.0982 1.0982 3 53 1.417 1.417 AngleTorsion Coeffs 1 0 2.7147 0 0 2.5014 0 117.94 118.9 2 0 2.4501 0 0 2.4501 0 117.94 117.94 3 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 Improper Coeffs 1 4.8912 0 AngleAngle Coeffs 1 0 0 0 117.94 118.9 117.94 Atoms 1 1 1 1.0199999999999999e-01 2.4934740594722666e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 2 1 2 -1.0199999999999999e-01 3.5923803339560756e+00 4.9999999999999982e+00 -5.0000000000000000e+00 0 0 0 3 1 2 -1.0199999999999999e-01 4.2890818316483230e+00 6.2068241003441083e+00 -5.0000000000000000e+00 0 0 0 4 1 2 -1.0199999999999999e-01 5.6825581683516759e+00 6.2068241003441074e+00 -5.0000000000000000e+00 0 0 0 5 1 2 -1.0199999999999999e-01 6.3792596660439251e+00 4.9999999999999982e+00 -5.0000000000000000e+00 0 0 0 6 1 2 -1.0199999999999999e-01 5.6825581683516804e+00 3.7931758996558931e+00 -5.0000000000000000e+00 0 0 0 7 1 2 -1.0199999999999999e-01 4.2890818316483195e+00 3.7931758996558931e+00 -5.0000000000000000e+00 0 0 0 8 1 1 1.0199999999999999e-01 7.4781659405277336e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 9 1 1 1.0199999999999999e-01 3.7395991894266301e+00 7.1585464568095123e+00 -5.0000000000000000e+00 0 0 0 10 1 1 1.0199999999999999e-01 6.2320408105733698e+00 7.1585464568095132e+00 -5.0000000000000000e+00 0 0 0 11 1 1 1.0199999999999999e-01 6.2320408105733698e+00 2.8414535431904864e+00 -5.0000000000000000e+00 0 0 0 12 1 1 1.0199999999999999e-01 3.7395991894266305e+00 2.8414535431904868e+00 -5.0000000000000000e+00 0 0 0 Velocities 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 Bonds 1 1 1 2 2 2 2 3 3 2 2 7 4 2 3 4 5 2 4 5 6 2 5 6 7 2 6 7 8 1 8 5 9 1 9 3 10 1 10 4 11 1 11 6 12 1 12 7 Angles 1 1 1 2 3 2 1 1 2 7 3 2 3 2 7 4 2 2 3 4 5 1 9 3 2 6 1 9 3 4 7 2 3 4 5 8 1 10 4 3 9 1 10 4 5 10 1 8 5 4 11 2 4 5 6 12 1 8 5 6 13 2 5 6 7 14 1 11 6 5 15 1 11 6 7 16 2 2 7 6 17 1 12 7 2 18 1 12 7 6 Dihedrals 1 1 1 2 3 4 2 2 1 2 3 9 3 3 7 2 3 4 4 1 1 2 7 6 5 2 1 2 7 12 6 3 3 2 7 6 7 1 9 3 2 7 8 3 2 3 4 5 9 1 9 3 4 5 10 2 9 3 4 10 11 1 10 4 3 2 12 3 3 4 5 6 13 2 10 4 5 8 14 1 10 4 5 6 15 1 8 5 4 3 16 3 4 5 6 7 17 1 8 5 6 7 18 2 8 5 6 11 19 1 11 6 5 4 20 3 5 6 7 2 21 1 11 6 7 2 22 2 11 6 7 12 23 1 12 7 2 3 24 1 12 7 6 5 Impropers 1 1 1 2 3 7 2 1 9 3 4 2 3 1 10 4 5 3 4 1 8 5 4 6 5 1 11 6 7 5 6 1 12 7 6 2