LAMMPS data file. 44 atoms 43 bonds 81 angles 99 dihedrals 0 impropers 11 atom types 10 bond types 17 angle types 14 dihedral types 0 improper types -8.0 8.0 xlo xhi -8.0 8.0 ylo yhi -8.0 8.0 zlo zhi Masses 1 15.9994 # OS 2 30.97376 # P 3 15.9994 # O2 4 12.0107 # C0 5 12.0107 # C1 6 12.0107 # C2 7 12.0107 # C3 8 1.00794 # H0 9 1.00794 # H1 10 1.00794 # H2 11 1.00794 # H3 Pair Coeffs # AtomType Energy Sigma (lj/cut/coul/long); check input script too 1 0.140000 2.850000 # OS-OS AMBER 2 0.200000 3.740000 # P-P AMBER 3 0.200000 2.980000 # O2-O2 AMBER 4 0.064900 3.500000 # C0-C0 OPLS 5 0.064900 3.500000 # C1-C1 OPLS 6 0.064900 3.500000 # C2-C2 OPLS 7 0.064900 3.500000 # C3-C3 OPLS 8 0.030000 2.500000 # H0-H0 OPLS 9 0.030000 2.500000 # H1-H1 OPLS 10 0.030000 2.500000 # H2-H2 OPLS 11 0.030000 2.500000 # H3-H3 OPLS Atoms # full 1 1 2 1.7000 -0.019 0.962 0.863 # P 2 1 1 -0.61 1.247 1.24 -0.11 # OS 3 1 1 -0.61 -1.288 1.206 -0.115 # OS 4 1 1 -0.61 0.003 -0.639 1.107 # OS 5 1 3 -0.47000 -0.032 1.782 2.122 # O2 6 1 5 -0.12000 3.565 1.335 -0.69 # C1 7 1 5 -0.12000 -3.605 1.238 -0.704 # C1 8 1 5 -0.12000 0.035 -2.958 0.522 # C1 9 1 4 0.08000 2.551 1.008 0.396 # C0 10 1 4 0.08000 -2.586 0.938 0.386 # C0 11 1 4 0.08000 0.017 -1.528 0.003 # C0 12 1 6 -0.12000 4.996 1.092 -0.218 # C2 13 1 6 -0.12000 -5.033 0.986 -0.226 # C2 14 1 6 -0.12000 0.067 -3.972 -0.618 # C2 15 1 7 -0.18000 6.003 1.379 -1.319 # C3 16 1 7 -0.18000 -6.049 1.329 -1.304 # C3 17 1 7 -0.18000 0.129 -5.398 -0.095 # C3 18 1 9 0.06000 3.351 0.729 -1.579 # H1 19 1 9 0.06000 3.441 2.38 -1.004 # H1 20 1 9 0.06000 -3.492 2.281 -1.028 # H1 21 1 9 0.06000 -3.386 0.625 -1.587 # H1 22 1 9 0.06000 0.906 -3.094 1.175 # H1 23 1 9 0.06000 -0.844 -3.127 1.157 # H1 24 1 8 0.06000 2.641 -0.039 0.703 # H0 25 1 8 0.06000 2.71 1.643 1.273 # H0 26 1 8 0.06000 -2.765 1.57 1.263 # H0 27 1 8 0.06000 -2.651 -0.111 0.693 # H0 28 1 8 0.06000 0.904 -1.335 -0.609 # H0 29 1 8 0.06000 -0.872 -1.36 -0.613 # H0 30 1 10 0.06000 5.109 0.051 0.108 # H2 31 1 10 0.06000 5.215 1.728 0.648 # H2 32 1 10 0.06000 -5.239 1.59 0.665 # H2 33 1 10 0.06000 -5.149 -0.065 0.06 # H2 34 1 10 0.06000 0.939 -3.787 -1.257 # H2 35 1 10 0.06000 -0.825 -3.855 -1.245 # H2 36 1 11 0.06000 5.831 0.734 -2.186 # H3 37 1 11 0.06000 5.938 2.421 -1.648 # H3 38 1 11 0.06000 7.021 1.2 -0.959 # H3 39 1 11 0.06000 -5.981 2.384 -1.587 # H3 40 1 11 0.06000 -5.89 0.721 -2.2 # H3 41 1 11 0.06000 -7.064 1.139 -0.941 # H3 42 1 11 0.06000 1.029 -5.556 0.508 # H3 43 1 11 0.06000 -0.745 -5.627 0.525 # H3 44 1 11 0.06000 0.149 -6.107 -0.928 # H3 Bond Coeffs # harmonic 1 310 1.526 # C0 C1 2 340 1.09 # C0 H0 3 320 1.41 # C0 OS 4 310 1.526 # C1 C2 5 340 1.09 # C1 H1 6 310 1.526 # C2 C3 7 340 1.09 # C2 H2 8 340 1.09 # C3 H3 9 525 1.48 # O2 P 10 230 1.61 # OS P Bonds 1 10 1 2 # OS P 2 9 1 5 # O2 P 3 10 1 4 # OS P 4 10 1 3 # OS P 5 3 2 9 # C0 OS 6 3 3 10 # C0 OS 7 3 4 11 # C0 OS 8 5 6 19 # C1 H1 9 5 6 18 # C1 H1 10 4 6 12 # C1 C2 11 1 6 9 # C0 C1 12 5 7 21 # C1 H1 13 5 7 20 # C1 H1 14 4 7 13 # C1 C2 15 1 7 10 # C0 C1 16 4 8 14 # C1 C2 17 5 8 23 # C1 H1 18 5 8 22 # C1 H1 19 1 8 11 # C0 C1 20 2 9 24 # C0 H0 21 2 9 25 # C0 H0 22 2 10 26 # C0 H0 23 2 10 27 # C0 H0 24 2 11 29 # C0 H0 25 2 11 28 # C0 H0 26 6 12 15 # C2 C3 27 7 12 30 # C2 H2 28 7 12 31 # C2 H2 29 6 13 16 # C2 C3 30 7 13 32 # C2 H2 31 7 13 33 # C2 H2 32 7 14 34 # C2 H2 33 7 14 35 # C2 H2 34 6 14 17 # C2 C3 35 8 15 36 # C3 H3 36 8 15 38 # C3 H3 37 8 15 37 # C3 H3 38 8 16 40 # C3 H3 39 8 16 41 # C3 H3 40 8 16 39 # C3 H3 41 8 17 44 # C3 H3 42 8 17 43 # C3 H3 43 8 17 42 # C3 H3 Angle Coeffs # charmm 1 58.3500000 112.70000 # C0 C1 C2 2 37.500000 110.700000 # C0 C1 H1 3 100.000000 120.500000 # C0 OS P 4 37.500000 110.700000 # C1 C0 H0 5 50.000000 109.500000 # C1 C0 OS 6 58.3500000 112.70000 # C1 C2 C3 7 37.500000 110.700000 # C1 C2 H2 8 37.500000 110.700000 # C2 C1 H1 9 37.500000 110.700000 # C2 C3 H3 10 37.500000 110.700000 # C3 C2 H2 11 33.000000 107.800000 # H0 C0 H0 12 35.000000 109.500000 # H0 C0 OS 13 33.000000 107.800000 # H1 C1 H1 14 33.000000 107.800000 # H2 C2 H2 15 33.000000 107.800000 # H3 C3 H3 16 100.000000 108.230000 # O2 P OS 17 45.000000 102.600000 # OS P OS Angles 1 3 1 4 11 # C0 OS P 2 3 1 3 10 # C0 OS P 3 3 1 2 9 # C0 OS P 4 12 2 9 25 # H0 C0 OS 5 12 2 9 24 # H0 C0 OS 6 5 2 9 6 # C1 C0 OS 7 17 2 1 3 # OS P OS 8 17 2 1 4 # OS P OS 9 16 2 1 5 # O2 P OS 10 12 3 10 27 # H0 C0 OS 11 12 3 10 26 # H0 C0 OS 12 5 3 10 7 # C1 C0 OS 13 12 4 11 28 # H0 C0 OS 14 12 4 11 29 # H0 C0 OS 15 5 4 11 8 # C1 C0 OS 16 17 4 1 3 # OS P OS 17 16 5 1 3 # O2 P OS 18 16 5 1 4 # O2 P OS 19 7 6 12 31 # C1 C2 H2 20 7 6 12 30 # C1 C2 H2 21 6 6 12 15 # C1 C2 C3 22 4 6 9 25 # C1 C0 H0 23 4 6 9 24 # C1 C0 H0 24 7 7 13 33 # C1 C2 H2 25 7 7 13 32 # C1 C2 H2 26 6 7 13 16 # C1 C2 C3 27 4 7 10 27 # C1 C0 H0 28 4 7 10 26 # C1 C0 H0 29 6 8 14 17 # C1 C2 C3 30 7 8 14 35 # C1 C2 H2 31 7 8 14 34 # C1 C2 H2 32 4 8 11 28 # C1 C0 H0 33 4 8 11 29 # C1 C0 H0 34 9 12 15 37 # C2 C3 H3 35 9 12 15 38 # C2 C3 H3 36 9 12 15 36 # C2 C3 H3 37 1 12 6 9 # C0 C1 C2 38 9 13 16 39 # C2 C3 H3 39 9 13 16 41 # C2 C3 H3 40 9 13 16 40 # C2 C3 H3 41 1 13 7 10 # C0 C1 C2 42 9 14 17 42 # C2 C3 H3 43 9 14 17 43 # C2 C3 H3 44 9 14 17 44 # C2 C3 H3 45 1 14 8 11 # C0 C1 C2 46 8 14 8 22 # C2 C1 H1 47 8 14 8 23 # C2 C1 H1 48 10 15 12 31 # C3 C2 H2 49 10 15 12 30 # C3 C2 H2 50 10 16 13 33 # C3 C2 H2 51 10 16 13 32 # C3 C2 H2 52 2 18 6 9 # C0 C1 H1 53 8 18 6 12 # C2 C1 H1 54 2 19 6 9 # C0 C1 H1 55 8 19 6 12 # C2 C1 H1 56 13 19 6 18 # H1 C1 H1 57 2 20 7 10 # C0 C1 H1 58 8 20 7 13 # C2 C1 H1 59 2 21 7 10 # C0 C1 H1 60 8 21 7 13 # C2 C1 H1 61 13 21 7 20 # H1 C1 H1 62 2 22 8 11 # C0 C1 H1 63 2 23 8 11 # C0 C1 H1 64 13 23 8 22 # H1 C1 H1 65 11 24 9 25 # H0 C0 H0 66 11 26 10 27 # H0 C0 H0 67 11 29 11 28 # H0 C0 H0 68 14 30 12 31 # H2 C2 H2 69 14 32 13 33 # H2 C2 H2 70 10 34 14 17 # C3 C2 H2 71 14 34 14 35 # H2 C2 H2 72 10 35 14 17 # C3 C2 H2 73 15 36 15 37 # H3 C3 H3 74 15 36 15 38 # H3 C3 H3 75 15 38 15 37 # H3 C3 H3 76 15 40 16 39 # H3 C3 H3 77 15 40 16 41 # H3 C3 H3 78 15 41 16 39 # H3 C3 H3 79 15 43 17 42 # H3 C3 H3 80 15 44 17 42 # H3 C3 H3 81 15 44 17 43 # H3 C3 H3 Dihedral Coeffs # 1 0.20 0.0 0.25 0.0 0.18 180.0 # C0 C1 C2 C3 2 0.0 180.0 0.0 180.0 0.16 180.0 # C0 C1 C2 H2 3 0.0 180.0 0.0 180.0 0.25 180.0 # C0 OS P O2 4 0.0 180.0 1.2 180.0 0.25 180.0 # C0 OS P OS 5 0.0 180.0 0.0 180.0 0.383 180.0 # C1 C0 OS P 6 0.0 180.0 0.0 180.0 0.16 180.0 # C1 C2 C3 H3 7 0.0 180.0 0.0 180.0 0.16 180.0 # C2 C1 C0 H0 8 0.0 180.0 0.0 180.0 0.15 180.0 # H0 C0 C1 H1 9 0.0 180.0 0.0 180.0 0.383 180.0 # H0 C0 OS P 10 0.0 180.0 0.0 180.0 0.16 180.0 # C3 C2 C1 H1 11 0.0 180.0 0.0 180.0 0.15 180.0 # H1 C1 C2 H2 12 0.0 180.0 0.0 180.0 0.15 180.0 # H2 C2 C3 H3 13 0.0 180.0 0.0 180.0 0.156 180.0 # C2 C1 C0 OS 14 0.25 180.0 0.0 180.0 0.156 180.0 # H1 C1 C0 OS Dihedrals 1 5 1 4 11 8 # C1 C0 OS P 2 11 1 4 11 29 # H0 C0 OS P 3 11 1 4 11 28 # H0 C0 OS P 4 5 1 3 10 7 # C1 C0 OS P 5 11 1 3 10 26 # H0 C0 OS P 6 11 1 3 10 27 # H0 C0 OS P 7 5 1 2 9 6 # C1 C0 OS P 8 11 1 2 9 24 # H0 C0 OS P 9 11 1 2 9 25 # H0 C0 OS P 10 12 2 9 6 19 # H1 C1 C0 OS 11 12 2 9 6 18 # H1 C1 C0 OS 12 8 2 9 6 12 # C2 C1 C0 OS 13 4 2 1 4 11 # C0 OS P OS 14 4 2 1 3 10 # C0 OS P OS 15 12 3 10 7 21 # H1 C1 C0 OS 16 12 3 10 7 20 # H1 C1 C0 OS 17 8 3 10 7 13 # C2 C1 C0 OS 18 4 3 1 2 9 # C0 OS P OS 19 4 3 1 4 11 # C0 OS P OS 20 8 4 11 8 14 # C2 C1 C0 OS 21 12 4 11 8 23 # H1 C1 C0 OS 22 12 4 11 8 22 # H1 C1 C0 OS 23 4 4 1 2 9 # C0 OS P OS 24 4 4 1 3 10 # C0 OS P OS 25 3 5 1 2 9 # C0 OS P O2 26 3 5 1 4 11 # C0 OS P O2 27 3 5 1 3 10 # C0 OS P O2 28 6 6 12 15 36 # C1 C2 C3 H3 29 6 6 12 15 38 # C1 C2 C3 H3 30 6 6 12 15 37 # C1 C2 C3 H3 31 6 7 13 16 40 # C1 C2 C3 H3 32 6 7 13 16 41 # C1 C2 C3 H3 33 6 7 13 16 39 # C1 C2 C3 H3 34 6 8 14 17 44 # C1 C2 C3 H3 35 6 8 14 17 43 # C1 C2 C3 H3 36 6 8 14 17 42 # C1 C2 C3 H3 37 1 9 6 12 15 # C0 C1 C2 C3 38 2 9 6 12 30 # C0 C1 C2 H2 39 2 9 6 12 31 # C0 C1 C2 H2 40 1 10 7 13 16 # C0 C1 C2 C3 41 2 10 7 13 32 # C0 C1 C2 H2 42 2 10 7 13 33 # C0 C1 C2 H2 43 2 11 8 14 34 # C0 C1 C2 H2 44 2 11 8 14 35 # C0 C1 C2 H2 45 1 11 8 14 17 # C0 C1 C2 C3 46 7 12 6 9 24 # C2 C1 C0 H0 47 7 12 6 9 25 # C2 C1 C0 H0 48 7 13 7 10 26 # C2 C1 C0 H0 49 7 13 7 10 27 # C2 C1 C0 H0 50 7 14 8 11 29 # C2 C1 C0 H0 51 7 14 8 11 28 # C2 C1 C0 H0 52 9 15 12 6 19 # C3 C2 C1 H1 53 9 15 12 6 18 # C3 C2 C1 H1 54 9 16 13 7 21 # C3 C2 C1 H1 55 9 16 13 7 20 # C3 C2 C1 H1 56 9 17 14 8 23 # C3 C2 C1 H1 57 9 17 14 8 22 # C3 C2 C1 H1 58 13 18 6 12 30 # H1 C1 C2 H2 59 13 18 6 12 31 # H1 C1 C2 H2 60 10 18 6 9 24 # H0 C0 C1 H1 61 10 18 6 9 25 # H0 C0 C1 H1 62 13 19 6 12 30 # H1 C1 C2 H2 63 13 19 6 12 31 # H1 C1 C2 H2 64 10 19 6 9 24 # H0 C0 C1 H1 65 10 19 6 9 25 # H0 C0 C1 H1 66 13 20 7 13 32 # H1 C1 C2 H2 67 13 20 7 13 33 # H1 C1 C2 H2 68 10 20 7 10 26 # H0 C0 C1 H1 69 10 20 7 10 27 # H0 C0 C1 H1 70 13 21 7 13 32 # H1 C1 C2 H2 71 13 21 7 13 33 # H1 C1 C2 H2 72 10 21 7 10 26 # H0 C0 C1 H1 73 10 21 7 10 27 # H0 C0 C1 H1 74 13 22 8 14 34 # H1 C1 C2 H2 75 13 22 8 14 35 # H1 C1 C2 H2 76 10 22 8 11 29 # H0 C0 C1 H1 77 10 22 8 11 28 # H0 C0 C1 H1 78 13 23 8 14 34 # H1 C1 C2 H2 79 13 23 8 14 35 # H1 C1 C2 H2 80 10 23 8 11 29 # H0 C0 C1 H1 81 10 23 8 11 28 # H0 C0 C1 H1 82 14 30 12 15 36 # H2 C2 C3 H3 83 14 30 12 15 38 # H2 C2 C3 H3 84 14 30 12 15 37 # H2 C2 C3 H3 85 14 31 12 15 36 # H2 C2 C3 H3 86 14 31 12 15 38 # H2 C2 C3 H3 87 14 31 12 15 37 # H2 C2 C3 H3 88 14 32 13 16 40 # H2 C2 C3 H3 89 14 32 13 16 41 # H2 C2 C3 H3 90 14 32 13 16 39 # H2 C2 C3 H3 91 14 33 13 16 40 # H2 C2 C3 H3 92 14 33 13 16 41 # H2 C2 C3 H3 93 14 33 13 16 39 # H2 C2 C3 H3 94 14 34 14 17 44 # H2 C2 C3 H3 95 14 34 14 17 43 # H2 C2 C3 H3 96 14 34 14 17 42 # H2 C2 C3 H3 97 14 35 14 17 44 # H2 C2 C3 H3 98 14 35 14 17 43 # H2 C2 C3 H3 99 14 35 14 17 42 # H2 C2 C3 H3