LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 100 18 atoms 2 atom types 19 bonds 2 bond types 30 angles 2 angle types 44 dihedrals 3 dihedral types 10 impropers 2 improper types 6.4669444000000006e-02 2.0064669444000000e+01 xlo xhi -2.0061369444000000e+01 -6.1369444000000002e-02 ylo yhi -2.0006684444000001e+01 -6.6844440000000003e-03 zlo zhi Masses 1 1.00797 2 12.0112 Pair Coeffs # lj/class2/coul/cut 1 0.023 2.878 2 0.068 3.915 Bond Coeffs # class2 1 1.0982 372.825 -803.453 894.317 2 1.417 470.836 -627.618 1327.63 Angle Coeffs # class2 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 # class2 1 0 0 3.9661 0 0 0 2 0 0 2.35 0 0 0 3 8.3667 0 1.2 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 0 1.0982 1.417 2 0 1.0982 1.0982 3 0 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 # class2 1 4.8912 0 2 7.1794 0 AngleAngle Coeffs 1 0 0 0 117.94 118.9 117.94 2 0 0 0 118.9 118.9 118.9 Atoms # full 18 1 1 1.3100000000000001e-01 1.0032362752100944e+01 -1.2850872457944025e+01 -1.0014072691976034e+01 0 0 0 12 1 2 -1.2700000000000000e-01 1.2537032816978714e+01 -1.0551070704115340e+01 -1.0013222696752699e+01 0 0 0 13 1 2 -1.2700000000000000e-01 1.1897661261740154e+01 -1.1790868716774206e+01 -1.0011666036389959e+01 0 0 0 14 1 2 -1.1799999999999999e-01 1.0521733489465674e+01 -1.1866957953113106e+01 -1.0014645375595610e+01 0 0 0 16 1 1 1.3100000000000001e-01 1.3635211503951460e+01 -1.0504644137864680e+01 -1.0012607443532412e+01 0 0 0 17 1 1 1.3300000000000001e-01 1.2496246242651550e+01 -1.2712938767230884e+01 -1.0008017486622476e+01 0 0 0 11 1 2 -1.1899999999999999e-01 1.1801344930238916e+01 -9.3856119751428917e+00 -1.0015402694750533e+01 0 0 0 15 1 1 1.3200000000000001e-01 1.2320246478960698e+01 -8.4165672485623446e+00 -1.0015522359025409e+01 0 0 0 6 1 2 -3.5999999999999997e-02 9.7384404501559292e+00 -1.0694334361385316e+01 -1.0014577811303761e+01 0 0 0 7 1 2 -1.1700000000000001e-01 8.3289051008280008e+00 -1.0736828465297775e+01 -1.0007099895934864e+01 0 0 0 10 1 1 1.3200000000000001e-01 7.8115345677910000e+00 -1.1706626818692703e+01 -1.0007194315863302e+01 0 0 0 1 1 1 1.3200000000000001e-01 6.4941686848437516e+00 -9.6201232611557437e+00 -9.9883895846937563e+00 0 0 0 2 1 2 -1.2800000000000000e-01 7.5923273335064989e+00 -9.5723085661895944e+00 -9.9968287768198927e+00 0 0 0 3 1 2 -1.2700000000000000e-01 8.2312889333738042e+00 -8.3322087518588788e+00 -9.9956627056362581e+00 0 0 0 4 1 2 -1.1700000000000001e-01 9.6072935742507113e+00 -8.2548632320642561e+00 -1.0003654663559724e+01 0 0 0 8 1 1 1.3100000000000001e-01 7.6317658715267713e+00 -7.4105826788806439e+00 -9.9885680376332981e+00 0 0 0 5 1 2 -3.6999999999999998e-02 1.0391489516609976e+01 -9.4270307576481098e+00 -1.0012988749237229e+01 0 0 0 9 1 1 1.3300000000000001e-01 1.0094996491025443e+01 -7.2702111460794043e+00 -1.0000198674672777e+01 0 0 0 Velocities 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 15 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 10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 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 8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 Bonds 1 1 18 14 2 2 12 13 3 2 13 14 4 1 16 12 5 1 17 13 6 2 11 12 7 1 15 11 8 2 6 7 9 2 6 14 10 1 10 7 11 1 1 2 12 2 2 3 13 2 2 7 14 2 3 4 15 2 4 5 16 1 8 3 17 2 5 6 18 2 5 11 19 1 9 4 Angles 1 2 11 12 13 2 1 16 12 11 3 1 16 12 13 4 2 12 13 14 5 1 17 13 12 6 1 17 13 14 7 2 6 14 13 8 1 18 14 6 9 1 18 14 13 10 2 5 11 12 11 1 15 11 5 12 1 15 11 12 13 2 5 6 7 14 2 5 6 14 15 2 7 6 14 16 2 2 7 6 17 1 10 7 2 18 1 10 7 6 19 1 1 2 3 20 1 1 2 7 21 2 3 2 7 22 2 2 3 4 23 1 8 3 2 24 1 8 3 4 25 2 3 4 5 26 1 9 4 3 27 1 9 4 5 28 2 4 5 6 29 2 4 5 11 30 2 6 5 11 Dihedrals 1 1 16 12 11 5 2 3 11 12 13 14 3 1 16 12 13 14 4 2 16 12 13 17 5 1 17 13 12 11 6 3 12 13 14 6 7 1 17 13 14 6 8 2 17 13 14 18 9 1 18 14 6 5 10 1 18 14 6 7 11 1 18 14 13 12 12 1 15 11 5 4 13 1 15 11 5 6 14 3 5 11 12 13 15 1 15 11 12 13 16 2 15 11 12 16 17 3 5 6 7 2 18 3 14 6 7 2 19 3 5 6 14 13 20 3 7 6 14 13 21 1 10 7 2 3 22 1 10 7 6 5 23 1 10 7 6 14 24 1 1 2 3 4 25 2 1 2 3 8 26 3 7 2 3 4 27 1 1 2 7 6 28 2 1 2 7 10 29 3 3 2 7 6 30 1 8 3 2 7 31 3 2 3 4 5 32 1 8 3 4 5 33 2 8 3 4 9 34 1 9 4 3 2 35 3 3 4 5 6 36 3 3 4 5 11 37 1 9 4 5 6 38 1 9 4 5 11 39 3 4 5 6 7 40 3 4 5 6 14 41 3 11 5 6 7 42 3 11 5 6 14 43 3 4 5 11 12 44 3 6 5 11 12 Impropers 1 1 16 12 13 11 2 1 17 13 14 12 3 1 18 14 13 6 4 1 15 11 12 5 5 2 5 6 7 14 6 1 10 7 6 2 7 1 1 2 3 7 8 1 8 3 4 2 9 1 9 4 5 3 10 2 4 5 6 11