LJ Mica with OPLS (like) Dodecane 96 atoms 64 bonds 32 angles 0 dihedrals 2 atom types 1 bond types 1 angle types 0 dihedral types -34.0 -13.0 xlo xhi 4.5 24.0 ylo yhi -18.5 18.0 zlo zhi Masses 1 15.9994 2 1.00800 Atoms 1 1 1 -1.048400 -30.986793 8.552104 15.923131 2 1 2 0.524200 -31.160230 9.463253 15.686576 3 1 2 0.524200 -30.566914 8.602849 16.781826 4 2 1 -1.048400 -32.729676 15.355855 6.430709 5 2 2 0.524200 -32.354345 15.245474 5.557111 6 2 2 0.524200 -32.295722 14.690068 6.964229 7 3 1 -1.048400 -24.232312 19.755166 11.538058 8 3 2 0.524200 -23.345328 19.795559 11.895631 9 3 2 0.524200 -24.116637 19.429284 10.645504 10 4 1 -1.048400 -27.700706 9.500295 -6.790976 11 4 2 0.524200 -28.560251 9.835105 -7.046549 12 4 2 0.524200 -27.609768 8.678932 -7.274013 13 5 1 -1.048400 -22.778844 5.633174 10.253405 14 5 2 0.524200 -22.936544 5.861130 9.337218 15 5 2 0.524200 -21.825889 5.643985 10.342796 16 6 1 -1.048400 -24.418222 22.242641 -7.655213 17 6 2 0.524200 -23.900484 21.446226 -7.537301 18 6 2 0.524200 -24.876107 22.356711 -6.822410 19 7 1 -1.048400 -24.789778 13.955314 -13.592251 20 7 2 0.524200 -24.198891 13.743852 -12.869501 21 7 2 0.524200 -25.176234 14.796304 -13.348079 22 8 1 -1.048400 -24.072322 13.343956 -16.185433 23 8 2 0.524200 -23.534421 12.804351 -16.764848 24 8 2 0.524200 -24.456727 12.722543 -15.567120 25 9 1 -1.048400 -16.638555 19.274823 17.547219 26 9 2 0.524200 -15.792394 18.902458 17.299050 27 9 2 0.524200 -16.824050 19.923039 16.867778 28 10 1 -1.048400 -23.139862 5.666475 -12.570540 29 10 2 0.524200 -23.222745 6.384670 -11.943197 30 10 2 0.524200 -22.589415 6.020355 -13.269116 31 11 1 -1.048400 -32.979615 16.300868 0.406263 32 11 2 0.524200 -32.911037 17.111822 -0.097604 33 11 2 0.524200 -32.546953 15.642907 -0.137909 34 12 1 -1.048400 -32.756655 22.130997 1.862766 35 12 2 0.524200 -33.530646 22.667514 2.033992 36 12 2 0.524200 -33.084160 21.231576 1.858997 37 13 1 -1.048400 -21.309307 22.329117 -1.669514 38 13 2 0.524200 -20.877199 22.482581 -0.829298 39 13 2 0.524200 -21.376627 23.197338 -2.066872 40 14 1 -1.048400 -26.648739 13.575310 5.932297 41 14 2 0.524200 -26.803301 13.779078 5.009897 42 14 2 0.524200 -27.523426 13.449061 6.300014 43 15 1 -1.048400 -25.242992 20.032256 7.909937 44 15 2 0.524200 -24.465992 19.532515 8.160461 45 15 2 0.524200 -25.078023 20.294377 7.004227 46 16 1 -1.048400 -29.249548 7.813305 12.105236 47 16 2 0.524200 -28.610413 8.258887 11.549183 48 16 2 0.524200 -29.844160 8.506958 12.390742 49 17 1 -1.048400 -27.443214 7.111755 -17.839962 50 17 2 0.524200 -27.727230 6.865328 -16.959711 51 17 2 0.524200 -26.735819 7.740477 -17.696672 52 18 1 -1.048400 -13.340941 14.539907 7.537945 53 18 2 0.524200 -13.190068 13.923616 8.254642 54 18 2 0.524200 -13.538065 13.985984 6.782602 55 19 1 -1.048400 -21.242998 14.414160 1.539444 56 19 2 0.524200 -20.962557 13.506754 1.658607 57 19 2 0.524200 -21.667628 14.644596 2.365773 58 20 1 -1.048400 -30.942949 21.762689 16.981084 59 20 2 0.524200 -31.170701 22.516919 17.524682 60 20 2 0.524200 -31.385692 21.023697 17.398339 61 21 1 -1.048400 -22.393237 6.406836 -3.457484 62 21 2 0.524200 -23.094538 6.125992 -2.869662 63 21 2 0.524200 -22.064695 7.217597 -3.068950 64 22 1 -1.048400 -22.195044 11.969325 -17.817958 65 22 2 0.524200 -22.500093 11.101871 -17.552065 66 22 2 0.524200 -21.407468 11.798830 -18.334568 67 23 1 -1.048400 -26.271969 22.311047 -14.590676 68 23 2 0.524200 -25.359125 22.580326 -14.692837 69 23 2 0.524200 -26.403427 22.262855 -13.643772 70 24 1 -1.048400 -19.165511 21.974847 -3.029443 71 24 2 0.524200 -19.944809 22.111413 -2.490671 72 24 2 0.524200 -18.873187 22.857526 -3.256722 73 25 1 -1.048400 -21.253830 9.286805 -5.114182 74 25 2 0.524200 -22.179613 9.083339 -4.980915 75 25 2 0.524200 -20.836150 9.059442 -4.283471 76 26 1 -1.048400 -16.182602 15.504006 14.994731 77 26 2 0.524200 -15.805445 14.802962 15.526259 78 26 2 0.524200 -15.497631 16.171554 14.956959 79 27 1 -1.048400 -26.529164 19.258238 -5.626855 80 27 2 0.524200 -27.172528 18.696746 -5.194372 81 27 2 0.524200 -27.015151 20.052006 -5.850417 82 28 1 -1.048400 -20.205438 5.602282 9.731795 83 28 2 0.524200 -19.685487 6.400888 9.641732 84 28 2 0.524200 -19.603909 4.966747 10.119725 85 29 1 -1.048400 -16.920977 22.929635 12.669535 86 29 2 0.524200 -17.631722 23.519261 12.921358 87 29 2 0.524200 -16.256517 23.503712 12.288536 88 30 1 -1.048400 -24.579298 10.155694 13.237180 89 30 2 0.524200 -25.459103 10.506675 13.099383 90 30 2 0.524200 -24.033550 10.620072 12.602559 91 31 1 -1.048400 -27.115367 9.642662 10.497139 92 31 2 0.524200 -26.176864 9.571924 10.322671 93 31 2 0.524200 -27.465357 10.112936 9.740448 94 32 1 -1.048400 -27.818355 21.788427 -0.839505 95 32 2 0.524200 -28.611701 22.159526 -0.453345 96 32 2 0.524200 -27.257517 21.588495 -0.090026 Bonds 1 1 1 2 2 1 1 3 3 1 4 5 4 1 4 6 5 1 7 8 6 1 7 9 7 1 10 11 8 1 10 12 9 1 13 14 10 1 13 15 11 1 16 17 12 1 16 18 13 1 19 20 14 1 19 21 15 1 22 23 16 1 22 24 17 1 25 26 18 1 25 27 19 1 28 29 20 1 28 30 21 1 31 32 22 1 31 33 23 1 34 35 24 1 34 36 25 1 37 38 26 1 37 39 27 1 40 41 28 1 40 42 29 1 43 44 30 1 43 45 31 1 46 47 32 1 46 48 33 1 49 50 34 1 49 51 35 1 52 53 36 1 52 54 37 1 55 56 38 1 55 57 39 1 58 59 40 1 58 60 41 1 61 62 42 1 61 63 43 1 64 65 44 1 64 66 45 1 67 68 46 1 67 69 47 1 70 71 48 1 70 72 49 1 73 74 50 1 73 75 51 1 76 77 52 1 76 78 53 1 79 80 54 1 79 81 55 1 82 83 56 1 82 84 57 1 85 86 58 1 85 87 59 1 88 89 60 1 88 90 61 1 91 92 62 1 91 93 63 1 94 95 64 1 94 96 Angles 1 1 2 1 3 2 1 5 4 6 3 1 8 7 9 4 1 11 10 12 5 1 14 13 15 6 1 17 16 18 7 1 20 19 21 8 1 23 22 24 9 1 26 25 27 10 1 29 28 30 11 1 32 31 33 12 1 35 34 36 13 1 38 37 39 14 1 41 40 42 15 1 44 43 45 16 1 47 46 48 17 1 50 49 51 18 1 53 52 54 19 1 56 55 57 20 1 59 58 60 21 1 62 61 63 22 1 65 64 66 23 1 68 67 69 24 1 71 70 72 25 1 74 73 75 26 1 77 76 78 27 1 80 79 81 28 1 83 82 84 29 1 86 85 87 30 1 89 88 90 31 1 92 91 93 32 1 95 94 96