LAMMPS Description for 3SPN.2 58 atoms 56 bonds 88 angles 32 dihedrals 18 atom types 6 bond types 26 angle types 2 dihedral types -38.870000 38.870000 xlo xhi -38.870000 38.870000 ylo yhi -38.870000 38.870000 zlo zhi Masses 1 94.969600 2 83.110400 3 134.122000 4 125.107800 5 150.121400 6 110.096400 7 134.122000 8 125.107800 9 150.121400 10 110.096400 11 134.122000 12 125.107800 13 150.121400 14 110.096400 15 22.989800 16 24.305000 17 35.453000 18 49.400000 Bond Coeffs 1 3.899000 0.143403 0.000000 14.340344 2 3.559000 0.143403 0.000000 14.340344 3 4.670000 0.143403 0.000000 14.340344 4 4.189000 0.143403 0.000000 14.340344 5 4.829000 0.143403 0.000000 14.340344 6 4.112000 0.143403 0.000000 14.340344 Angle Coeffs 1 harmonic 47.801147 94.490000 2 harmonic 47.801147 120.150000 3 harmonic 47.801147 112.070000 4 harmonic 47.801147 116.680000 5 harmonic 47.801147 110.120000 6 harmonic 47.801147 114.340000 7 harmonic 47.801147 103.530000 8 harmonic 47.801147 92.060000 9 harmonic 47.801147 107.400000 10 harmonic 47.801147 96.960000 11 stacking/3spn2 3.439293 3.716000 101.150000 3.000000 6.000000 12 stacking/3spn2 3.427342 3.675000 85.940000 3.000000 6.000000 13 stacking/3spn2 3.166826 3.827000 105.260000 3.000000 6.000000 14 stacking/3spn2 3.467973 3.744000 89.000000 3.000000 6.000000 15 stacking/3spn2 2.478489 4.238000 101.590000 3.000000 6.000000 16 stacking/3spn2 3.193117 3.984000 89.500000 3.000000 6.000000 17 stacking/3spn2 2.471319 4.416000 104.310000 3.000000 6.000000 18 stacking/3spn2 3.080784 4.141000 91.280000 3.000000 6.000000 19 stacking/3spn2 3.539675 3.576000 100.890000 3.000000 6.000000 20 stacking/3spn2 3.721319 3.598000 84.830000 3.000000 6.000000 21 stacking/3spn2 3.568356 3.664000 105.480000 3.000000 6.000000 22 stacking/3spn2 3.678298 3.635000 88.280000 3.000000 6.000000 23 stacking/3spn2 2.729446 4.038000 106.490000 3.000000 6.000000 24 stacking/3spn2 3.056883 3.798000 93.310000 3.000000 6.000000 25 stacking/3spn2 2.514340 4.208000 109.540000 3.000000 6.000000 26 stacking/3spn2 3.164436 3.935000 95.460000 3.000000 6.000000 Dihedral Coeffs 1 1.434034 -359.170000 0.300000 2 1.434034 -334.790000 0.300000 Atoms 1 1 2 0.000000 5.839163 3.902219 16.490000 2 1 7 0.000000 1.768010 1.818149 15.414000 3 1 1 -0.600000 8.331900 3.324663 14.016000 4 1 2 0.000000 7.042549 -0.240941 13.110000 5 1 4 0.000000 3.248882 1.221818 12.102000 6 1 1 -0.600000 8.719737 -2.173388 10.636000 7 1 2 0.000000 5.580820 -4.300160 9.730000 8 1 3 0.000000 2.340696 -1.072276 8.654000 9 1 1 -0.600000 5.801830 -6.849369 7.256000 10 1 2 0.000000 2.012307 -6.724954 6.350000 11 1 4 0.000000 2.231166 -2.664945 5.342000 12 1 1 -0.600000 0.692721 -8.917214 3.876000 13 1 2 0.000000 -2.299939 -6.589135 2.970000 14 1 3 0.000000 -0.231292 -2.510124 1.894000 15 1 1 -0.600000 -4.656084 -7.587077 0.496000 16 1 2 0.000000 -5.708786 -3.944581 -0.410000 17 1 4 0.000000 -1.779857 -2.898116 -1.418000 18 1 1 -0.600000 -8.201524 -3.367025 -2.884000 19 1 2 0.000000 -6.912172 0.198579 -3.790000 20 1 3 0.000000 -2.393554 -0.508337 -4.866000 21 1 1 -0.600000 -8.589360 2.131026 -6.264000 22 1 2 0.000000 -5.450443 4.257798 -7.170000 23 1 4 0.000000 -3.241090 0.844540 -8.178000 24 1 1 -0.600000 -5.671453 6.807007 -9.644000 25 1 2 0.000000 -1.881930 6.682592 -10.550000 26 1 3 0.000000 -1.157918 2.166683 -11.626000 27 1 1 -0.600000 -0.562344 8.874852 -13.024000 28 1 2 0.000000 2.430315 6.546773 -13.930000 29 1 12 0.000000 -0.133158 3.390799 -14.938000 30 2 2 0.000000 2.430315 -6.589135 -16.490000 31 2 7 0.000000 0.361668 -2.510124 -15.414000 32 2 1 -0.600000 4.786461 -7.587077 -14.016000 33 2 2 0.000000 5.839163 -3.944581 -13.110000 34 2 4 0.000000 1.910234 -2.898116 -12.102000 35 2 1 -0.600000 8.331900 -3.367025 -10.636000 36 2 2 0.000000 7.042549 0.198579 -9.730000 37 2 3 0.000000 2.523931 -0.508337 -8.654000 38 2 1 -0.600000 8.719737 2.131026 -7.256000 39 2 2 0.000000 5.580820 4.257798 -6.350000 40 2 4 0.000000 3.371467 0.844540 -5.342000 41 2 1 -0.600000 5.801830 6.807007 -3.876000 42 2 2 0.000000 2.012307 6.682592 -2.970000 43 2 3 0.000000 1.288295 2.166683 -1.894000 44 2 1 -0.600000 0.692721 8.874852 -0.496000 45 2 2 0.000000 -2.299939 6.546773 0.410000 46 2 4 0.000000 0.263535 3.390799 1.418000 47 2 1 -0.600000 -4.656084 7.544715 2.884000 48 2 2 0.000000 -5.708786 3.902219 3.790000 49 2 3 0.000000 -1.637633 1.818149 4.866000 50 2 1 -0.600000 -8.201524 3.324663 6.264000 51 2 2 0.000000 -6.912172 -0.240941 7.170000 52 2 4 0.000000 -3.118505 1.221818 8.178000 53 2 1 -0.600000 -8.589360 -2.173388 9.644000 54 2 2 0.000000 -5.450443 -4.300160 10.550000 55 2 3 0.000000 -2.210320 -1.072276 11.626000 56 2 1 -0.600000 -5.671453 -6.849369 13.024000 57 2 2 0.000000 -1.881930 -6.724954 13.930000 58 2 12 0.000000 -2.100789 -2.664945 14.938000 Bonds 1 3 1 2 2 2 1 3 3 1 3 4 4 4 4 5 5 2 4 6 6 1 6 7 7 3 7 8 8 2 7 9 9 1 9 10 10 4 10 11 11 2 10 12 12 1 12 13 13 3 13 14 14 2 13 15 15 1 15 16 16 4 16 17 17 2 16 18 18 1 18 19 19 3 19 20 20 2 19 21 21 1 21 22 22 4 22 23 23 2 22 24 24 1 24 25 25 3 25 26 26 2 25 27 27 1 27 28 28 4 28 29 29 3 30 31 30 2 30 32 31 1 32 33 32 4 33 34 33 2 33 35 34 1 35 36 35 3 36 37 36 2 36 38 37 1 38 39 38 4 39 40 39 2 39 41 40 1 41 42 41 3 42 43 42 2 42 44 43 1 44 45 44 4 45 46 45 2 45 47 46 1 47 48 47 3 48 49 48 2 48 50 49 1 50 51 50 4 51 52 51 2 51 53 52 1 53 54 53 3 54 55 54 2 54 56 55 1 56 57 56 4 57 58 Angles 1 3 2 1 3 2 1 1 3 4 3 8 3 4 5 4 2 3 4 6 5 4 5 4 6 6 1 4 6 7 7 7 6 7 8 8 2 6 7 9 9 3 8 7 9 10 1 7 9 10 11 8 9 10 11 12 2 9 10 12 13 4 11 10 12 14 1 10 12 13 15 7 12 13 14 16 2 12 13 15 17 3 14 13 15 18 1 13 15 16 19 8 15 16 17 20 2 15 16 18 21 4 17 16 18 22 1 16 18 19 23 7 18 19 20 24 2 18 19 21 25 3 20 19 21 26 1 19 21 22 27 8 21 22 23 28 2 21 22 24 29 4 23 22 24 30 1 22 24 25 31 7 24 25 26 32 2 24 25 27 33 3 26 25 27 34 1 25 27 28 35 8 27 28 29 36 3 31 30 32 37 1 30 32 33 38 8 32 33 34 39 2 32 33 35 40 4 34 33 35 41 1 33 35 36 42 7 35 36 37 43 2 35 36 38 44 3 37 36 38 45 1 36 38 39 46 8 38 39 40 47 2 38 39 41 48 4 40 39 41 49 1 39 41 42 50 7 41 42 43 51 2 41 42 44 52 3 43 42 44 53 1 42 44 45 54 8 44 45 46 55 2 44 45 47 56 4 46 45 47 57 1 45 47 48 58 7 47 48 49 59 2 47 48 50 60 3 49 48 50 61 1 48 50 51 62 8 50 51 52 63 2 50 51 53 64 4 52 51 53 65 1 51 53 54 66 7 53 54 55 67 2 53 54 56 68 3 55 54 56 69 1 54 56 57 70 8 56 57 58 71 12 1 2 5 72 15 4 5 8 73 12 7 8 11 74 15 10 11 14 75 12 13 14 17 76 15 16 17 20 77 12 19 20 23 78 15 22 23 26 79 12 25 26 29 80 12 30 31 34 81 15 33 34 37 82 12 36 37 40 83 15 39 40 43 84 12 42 43 46 85 15 45 46 49 86 12 48 49 52 87 15 51 52 55 88 12 54 55 58 Dihedrals 1 1 1 3 4 6 2 2 3 4 6 7 3 1 4 6 7 9 4 2 6 7 9 10 5 1 7 9 10 12 6 2 9 10 12 13 7 1 10 12 13 15 8 2 12 13 15 16 9 1 13 15 16 18 10 2 15 16 18 19 11 1 16 18 19 21 12 2 18 19 21 22 13 1 19 21 22 24 14 2 21 22 24 25 15 1 22 24 25 27 16 2 24 25 27 28 17 1 30 32 33 35 18 2 32 33 35 36 19 1 33 35 36 38 20 2 35 36 38 39 21 1 36 38 39 41 22 2 38 39 41 42 23 1 39 41 42 44 24 2 41 42 44 45 25 1 42 44 45 47 26 2 44 45 47 48 27 1 45 47 48 50 28 2 47 48 50 51 29 1 48 50 51 53 30 2 50 51 53 54 31 1 51 53 54 56 32 2 53 54 56 57