LAMMPS data file via write_data, version 11 Aug 2017, timestep = 398 32 atoms 13 atom types 31 bonds 8 bond types 60 angles 13 angle types 59 dihedrals 12 dihedral types 10 impropers 2 improper types 0.0000000000000000e+00 1.0000000000000000e+03 xlo xhi 0.0000000000000000e+00 1.0000000000000000e+03 ylo yhi 0.0000000000000000e+00 1.0000000000000000e+03 zlo zhi Masses 1 12.011 2 12.011 3 12.011 4 12.011 5 12.011 6 12.011 7 12.011 8 1.008 9 1.008 10 1.008 11 14.007 12 30.9738 13 18.9984 Pair Coeffs # lj/cut/coul/cut 1 0.065999 3.5 2 0.065999 3.5 3 0.065999 3.5 4 0.07 3.55 5 0.056999 3.5 6 0.065999 3.5 7 0.07 3.55 8 0.03 2.42 9 0.03 2.5 10 0.03 2.5 11 0.17 3.25 12 0.2 3.74 13 0.061 3.1181 Bond Coeffs # harmonic 1 0 1.08 2 0 1.09 3 477.1 1.315 4 427.1 1.378 5 520.1 1.341 6 337 1.466 7 267.9 1.529 8 370.5 1.606 Angle Coeffs # harmonic 1 69.93 108 2 69.93 125.6 3 69.93 126.4 4 34.97 125.1 5 69.93 109.8 6 69.93 107.1 7 34.97 122 8 34.97 130.9 9 74.85 110.7 10 100 112.7 11 65.99 107.8 12 278.4 90 13 69.55 180 Dihedral Coeffs # opls 1 0 4.651 0 0 2 0 10.75 0 0 3 0 3 0 0 4 0 0 0.1314 0 5 0 0 0 0 6 -1.38 1.059 0.2096 0 7 -0.772 0 0 0 8 0.176 -0.1628 0.2438 0 9 0 0 0 0 10 0 0 0.3659 0 11 0 0 0.3181 0 12 0.174 -0.157 0.2789 0 Improper Coeffs # cvff 1 8.781 -1 2 2 4.398 -1 2 Atoms # full 4 1 1 -1.7000000000000001e-01 1.8040362248875401e+00 3.8329517193711200e-02 1.1412265349511557e+00 0 0 0 5 1 4 -1.1000000000000000e-01 4.1954775989821531e+00 6.0593100549079448e-01 6.7456303737988499e-01 0 0 0 27 2 13 -3.9000000000000001e-01 1.6825752596671515e+00 5.9613029693583721e+00 2.7467065568729165e-01 0 0 0 18 1 10 1.3000000000000000e-01 1.6960059599028661e+00 1.9322653956959059e+00 1.9684802119263027e+00 0 0 0 20 1 8 2.0999999999999999e-01 4.2387715346373538e+00 2.5447716721956284e+00 1.6699206741697259e+00 0 0 0 28 2 13 -3.9000000000000001e-01 1.2401902906253381e+00 3.7332717194392928e+00 2.5969560653434559e-01 0 0 0 32 2 13 -3.9000000000000001e-01 3.0917213812794841e+00 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13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 Bonds 1 6 4 9 2 2 4 18 3 2 4 19 4 1 5 20 5 3 10 5 6 4 10 7 7 6 10 8 8 8 26 27 9 8 26 28 10 8 26 29 11 8 26 30 12 8 26 31 13 8 26 32 14 2 8 23 15 2 8 24 16 2 8 25 17 3 9 5 18 4 9 6 19 7 3 4 20 2 3 16 21 2 3 17 22 1 7 22 23 5 6 7 24 1 6 21 25 7 2 3 26 2 2 14 27 2 2 15 28 7 1 2 29 2 1 11 30 2 1 12 31 2 1 13 Angles 1 10 3 4 9 2 9 3 4 18 3 9 3 4 19 4 9 9 4 18 5 9 9 4 19 6 11 18 4 19 7 5 9 5 10 8 4 9 5 20 9 4 10 5 20 10 1 5 10 7 11 3 5 10 8 12 2 7 10 8 13 12 27 26 28 14 12 27 26 29 15 13 27 26 30 16 12 27 26 31 17 12 27 26 32 18 12 28 26 29 19 12 28 26 30 20 13 28 26 31 21 12 28 26 32 22 12 29 26 30 23 12 29 26 31 24 13 29 26 32 25 12 30 26 31 26 12 30 26 32 27 12 31 26 32 28 9 10 8 23 29 9 10 8 24 30 9 10 8 25 31 11 23 8 24 32 11 23 8 25 33 11 24 8 25 34 3 4 9 5 35 2 4 9 6 36 1 5 9 6 37 10 2 3 4 38 9 2 3 16 39 9 2 3 17 40 9 4 3 16 41 9 4 3 17 42 11 16 3 17 43 6 6 7 10 44 8 6 7 22 45 7 10 7 22 46 6 7 6 9 47 8 7 6 21 48 7 9 6 21 49 10 1 2 3 50 9 1 2 14 51 9 1 2 15 52 9 3 2 14 53 9 3 2 15 54 11 14 2 15 55 9 2 1 11 56 9 2 1 12 57 9 2 1 13 58 11 11 1 12 59 11 11 1 13 60 11 12 1 13 Dihedrals 1 7 3 4 9 5 2 6 3 4 9 6 3 9 9 4 3 16 4 9 9 4 3 17 5 3 5 10 7 6 6 3 5 10 7 22 7 5 5 10 8 23 8 5 5 10 8 24 9 5 5 10 8 25 10 1 7 10 5 9 11 1 7 10 5 20 12 4 7 10 8 23 13 4 7 10 8 24 14 4 7 10 8 25 15 1 8 10 5 9 16 1 8 10 5 20 17 3 8 10 7 22 18 1 4 9 5 10 19 1 4 9 5 20 20 3 4 9 6 7 21 3 4 9 6 21 22 5 5 9 4 18 23 5 5 9 4 19 24 3 5 9 6 7 25 3 5 9 6 21 26 4 6 9 4 18 27 4 6 9 4 19 28 1 6 9 5 10 29 1 6 9 5 20 30 8 2 3 4 9 31 10 2 3 4 18 32 10 2 3 4 19 33 10 4 3 2 14 34 10 4 3 2 15 35 11 16 3 4 18 36 11 16 3 4 19 37 11 17 3 4 18 38 11 17 3 4 19 39 3 6 7 10 8 40 2 10 7 6 21 41 2 9 6 7 10 42 2 9 6 7 22 43 2 21 6 7 22 44 12 1 2 3 4 45 10 1 2 3 16 46 10 1 2 3 17 47 10 3 2 1 11 48 10 3 2 1 12 49 10 3 2 1 13 50 11 14 2 3 16 51 11 14 2 3 17 52 11 15 2 3 16 53 11 15 2 3 17 54 11 11 1 2 14 55 11 11 1 2 15 56 11 12 1 2 14 57 11 12 1 2 15 58 11 13 1 2 14 59 11 13 1 2 15 Impropers 1 2 9 5 10 20 2 2 10 5 9 20 3 1 5 10 7 4 4 1 5 10 7 8 5 1 5 9 6 4 6 1 5 9 6 8 7 2 10 7 6 22 8 2 10 7 6 22 9 2 6 7 10 22 10 2 9 6 7 21