polystyrene trimer 48 atoms 7 atom types 50 bonds 13 bond types 84 angles 22 angle types 127 dihedrals 36 dihedral types 36 impropers 9 improper types 50 250 xlo xhi 50 250 ylo yhi 50 250 zlo zhi Masses 1 12.0112 2 1.00797 3 12.0112 4 12.0112 5 12.0112 6 12.0112 7 12.0112 Pair Coeffs # lj/class2/coul/long 1 0.064 4.01 2 0.02 2.7 3 0.064 4.01 4 0.064 3.9 5 0.054 4.01 6 0.054 4.01 7 0.054 4.01 Bond Coeffs # class2 1 1.0982 372.825 -803.453 894.317 2 1.417 470.836 -627.618 1327.63 3 1.501 321.902 -521.821 572.163 4 1.0883 365.768 -725.54 781.662 5 1.34 543.99 -1238.2 1644.03 6 1.0883 365.768 -725.54 781.662 7 1.501 321.902 -521.821 572.163 8 1.101 345 -691.89 844.6 9 1.53 299.67 -501.77 679.81 10 1.101 345 -691.89 844.6 11 1.501 321.902 -521.821 572.163 12 1.101 345 -691.89 844.6 13 1.53 299.67 -501.77 679.81 Angle Coeffs # class2 1 117.94 35.1558 -12.4682 0 2 118.9 61.0226 -34.9931 0 3 120.05 44.7148 -22.7352 0 4 111 44.3234 -9.4454 0 5 108.4 43.9594 -8.3924 -9.3379 6 124.88 35.2766 -17.774 -1.6215 7 124.88 35.2766 -17.774 -1.6215 8 115.49 29.6363 -12.4853 -6.2218 9 120.05 44.7148 -22.7352 0 10 111 44.3234 -9.4454 0 11 108.4 43.9594 -8.3924 -9.3379 12 110.77 41.453 -10.604 5.129 13 112.67 39.516 -7.443 -9.5583 14 110.77 41.453 -10.604 5.129 15 107.66 39.641 -12.921 -2.4318 16 112.67 39.516 -7.443 -9.5583 17 120.05 44.7148 -22.7352 0 18 111 44.3234 -9.4454 0 19 108.4 43.9594 -8.3924 -9.3379 20 110.77 41.453 -10.604 5.129 21 110.77 41.453 -10.604 5.129 22 112.67 39.516 -7.443 -9.5583 BondBond Coeffs 1 1.0795 1.417 1.0982 2 68.2856 1.417 1.417 3 12.0676 1.417 1.501 4 2.9168 1.501 1.0883 5 0 1.501 1.34 6 10.1047 1.0883 1.34 7 10.1047 1.0883 1.34 8 4.8506 1.0883 1.0883 9 12.0676 1.417 1.501 10 2.9168 1.501 1.101 11 0 1.501 1.53 12 3.3872 1.101 1.53 13 0 1.53 1.53 14 3.3872 1.101 1.53 15 5.3316 1.101 1.101 16 0 1.53 1.53 17 12.0676 1.417 1.501 18 2.9168 1.501 1.101 19 0 1.501 1.53 20 3.3872 1.101 1.53 21 3.3872 1.101 1.53 22 0 1.53 1.53 BondAngle Coeffs 1 20.0033 24.2183 1.417 1.0982 2 28.8708 28.8708 1.417 1.417 3 31.0771 47.0579 1.417 1.501 4 26.4608 11.7717 1.501 1.0883 5 0 0 1.501 1.34 6 19.0592 23.3588 1.0883 1.34 7 19.0592 23.3588 1.0883 1.34 8 17.9795 17.9795 1.0883 1.0883 9 31.0771 47.0579 1.417 1.501 10 26.4608 11.7717 1.501 1.101 11 0 0 1.501 1.53 12 11.421 20.754 1.101 1.53 13 8.016 8.016 1.53 1.53 14 11.421 20.754 1.101 1.53 15 18.103 18.103 1.101 1.101 16 8.016 8.016 1.53 1.53 17 31.0771 47.0579 1.417 1.501 18 26.4608 11.7717 1.501 1.101 19 0 0 1.501 1.53 20 11.421 20.754 1.101 1.53 21 11.421 20.754 1.101 1.53 22 8.016 8.016 1.53 1.53 Dihedral Coeffs # class2 1 0 0 1.559 0 0 0 2 0 0 3.9661 0 0 0 3 0 0 4.4072 0 0 0 4 8.3667 0 1.1932 0 0 0 5 0 0 1.8769 0 0 0 6 0 0 0 0 0 0 7 0 0 0 0 0 0 8 0 0 0 0 0 0 9 0 0 4.8974 0 0 0 10 0 0 1.559 0 0 0 11 0 0 4.4072 0 0 0 12 -0.2801 0 -0.0678 0 -0.0122 0 13 -0.2802 0 -0.0678 0 -0.0122 0 14 -0.0228 0 0.028 0 -0.1863 0 15 -0.1432 0 0.0617 0 -0.1083 0 16 0 0 0.0316 0 -0.1681 0 17 0 0 0 0 0 0 18 0 0 0.0316 0 -0.1681 0 19 0 0 0.0514 0 -0.143 0 20 0 0 1.559 0 0 0 21 0 0 4.4072 0 0 0 22 -0.2801 0 -0.0678 0 -0.0122 0 23 -0.2802 0 -0.0678 0 -0.0122 0 24 -0.0228 0 0.028 0 -0.1863 0 25 0 0 0 0 0 0 26 -0.1432 0 0.0617 0 -0.1083 0 27 0 0 0.0316 0 -0.1681 0 28 0 0 0 0 0 0 29 0 0 0.0316 0 -0.1681 0 30 0 0 0.0514 0 -0.143 0 31 -0.0228 0 0.028 0 -0.1863 0 32 -0.1432 0 0.0617 0 -0.1083 0 33 0 0 0.0316 0 -0.1681 0 34 0 0 0 0 0 0 35 0 0 0.0316 0 -0.1681 0 36 0 0 0.0514 0 -0.143 0 AngleAngleTorsion Coeffs 1 4.4444 117.94 120.05 2 -4.8141 118.9 117.94 3 -14.4097 118.9 120.05 4 0 118.9 118.9 5 0.3598 117.94 117.94 6 0 120.05 111 7 0 120.05 108.4 8 0 108.4 124.88 9 -7.0058 124.88 124.88 10 4.4444 117.94 120.05 11 -14.4097 118.9 120.05 12 -5.8888 120.05 111 13 0 120.05 108.4 14 0 108.4 110.77 15 -12.564 110.77 110.77 16 -16.164 112.67 110.77 17 0 108.4 112.67 18 -16.164 110.77 112.67 19 -22.045 112.67 112.67 20 4.4444 117.94 120.05 21 -14.4097 118.9 120.05 22 -5.8888 120.05 111 23 0 120.05 108.4 24 0 108.4 110.77 25 0 108.4 112.67 26 -12.564 110.77 110.77 27 -16.164 110.77 112.67 28 0 112.67 108.4 29 -16.164 112.67 110.77 30 -22.045 112.67 112.67 31 0 110.77 108.4 32 -12.564 110.77 110.77 33 -16.164 110.77 112.67 34 0 112.67 108.4 35 -16.164 112.67 110.77 36 -22.045 112.67 112.67 EndBondTorsion Coeffs 1 0 -0.4879 0 0 -1.797 0 1.0982 1.501 2 0 -6.8958 0 0 -0.4669 0 1.417 1.0982 3 0 -0.6918 0 0 0.2421 0 1.417 1.501 4 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 5 0 -0.689 0 0 -0.689 0 1.0982 1.0982 6 0 0 0 0 0 0 1.417 1.0883 7 0 0 0 0 0 0 1.417 1.34 8 0 0 0 0 0 0 1.501 1.0883 9 0.7129 0.5161 0 0.7129 0.5161 0 1.0883 1.0883 10 0 -0.4879 0 0 -1.797 0 1.0982 1.501 11 0 -0.6918 0 0 0.2421 0 1.417 1.501 12 -0.5835 1.122 0.3978 1.3997 0.7756 0 1.417 1.101 13 0 0 0 0 0 0 1.417 1.53 14 0 0 0 0 0 0 1.501 1.101 15 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 16 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 17 0 0 0 0 0 0 1.501 1.53 18 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 19 -0.0732 0 0 -0.0732 0 0 1.53 1.53 20 0 -0.4879 0 0 -1.797 0 1.0982 1.501 21 0 -0.6918 0 0 0.2421 0 1.417 1.501 22 -0.5835 1.122 0.3978 1.3997 0.7756 0 1.417 1.101 23 0 0 0 0 0 0 1.417 1.53 24 0 0 0 0 0 0 1.501 1.101 25 0 0 0 0 0 0 1.501 1.53 26 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 27 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 28 0 0 0 0 0 0 1.53 1.501 29 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 30 -0.0732 0 0 -0.0732 0 0 1.53 1.53 31 0 0 0 0 0 0 1.101 1.501 32 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 33 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 34 0 0 0 0 0 0 1.53 1.501 35 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 36 -0.0732 0 0 -0.0732 0 0 1.53 1.53 MiddleBondTorsion Coeffs 1 0 3.9421 0 1.417 2 0 -1.1521 0 1.417 3 0 9.1792 0 1.417 4 27.5989 -2.312 0 1.417 5 0 4.8228 0 1.417 6 0 0 0 1.501 7 0 0 0 1.501 8 0 0 0 1.34 9 0.8558 6.3911 0 1.34 10 0 3.9421 0 1.417 11 0 9.1792 0 1.417 12 -5.5679 1.4083 0.301 1.501 13 0 0 0 1.501 14 0 0 0 1.53 15 -14.261 -0.5322 -0.4864 1.53 16 -14.879 -3.6581 -0.3138 1.53 17 0 0 0 1.53 18 -14.879 -3.6581 -0.3138 1.53 19 -17.787 -7.1877 0 1.53 20 0 3.9421 0 1.417 21 0 9.1792 0 1.417 22 -5.5679 1.4083 0.301 1.501 23 0 0 0 1.501 24 0 0 0 1.53 25 0 0 0 1.53 26 -14.261 -0.5322 -0.4864 1.53 27 -14.879 -3.6581 -0.3138 1.53 28 0 0 0 1.53 29 -14.879 -3.6581 -0.3138 1.53 30 -17.787 -7.1877 0 1.53 31 0 0 0 1.53 32 -14.261 -0.5322 -0.4864 1.53 33 -14.879 -3.6581 -0.3138 1.53 34 0 0 0 1.53 35 -14.879 -3.6581 -0.3138 1.53 36 -17.787 -7.1877 0 1.53 BondBond13 Coeffs 1 0.8743 1.0982 1.501 2 -6.2741 1.417 1.0982 3 2.5085 1.417 1.501 4 53 1.417 1.417 5 -1.7077 1.0982 1.0982 6 0 1.417 1.0883 7 0 1.417 1.34 8 0 1.501 1.0883 9 0 1.0883 1.0883 10 0.8743 1.0982 1.501 11 2.5085 1.417 1.501 12 -3.4826 1.417 1.101 13 0 1.417 1.53 14 0 1.501 1.101 15 0 1.101 1.101 16 0 1.53 1.101 17 0 1.501 1.53 18 0 1.101 1.53 19 0 1.53 1.53 20 0.8743 1.0982 1.501 21 2.5085 1.417 1.501 22 -3.4826 1.417 1.101 23 0 1.417 1.53 24 0 1.501 1.101 25 0 1.501 1.53 26 0 1.101 1.101 27 0 1.101 1.53 28 0 1.53 1.501 29 0 1.53 1.101 30 0 1.53 1.53 31 0 1.101 1.501 32 0 1.101 1.101 33 0 1.101 1.53 34 0 1.53 1.501 35 0 1.53 1.101 36 0 1.53 1.53 AngleTorsion Coeffs 1 0 3.4601 0 0 -0.1242 0 117.94 120.05 2 0 2.5014 0 0 2.7147 0 118.9 117.94 3 0 3.8987 0 0 -4.4683 0 118.9 120.05 4 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 5 0 2.4501 0 0 2.4501 0 117.94 117.94 6 0 0 0 0 0 0 120.05 111 7 0 0 0 0 0 0 120.05 108.4 8 0 0 0 0 0 0 108.4 124.88 9 -1.8911 3.254 0 -1.8911 3.254 0 124.88 124.88 10 0 3.4601 0 0 -0.1242 0 117.94 120.05 11 0 3.8987 0 0 -4.4683 0 118.9 120.05 12 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.05 111 13 0 0 0 0 0 0 120.05 108.4 14 0 0 0 0 0 0 108.4 110.77 15 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 16 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 17 0 0 0 0 0 0 108.4 112.67 18 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 19 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 20 0 3.4601 0 0 -0.1242 0 117.94 120.05 21 0 3.8987 0 0 -4.4683 0 118.9 120.05 22 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.05 111 23 0 0 0 0 0 0 120.05 108.4 24 0 0 0 0 0 0 108.4 110.77 25 0 0 0 0 0 0 108.4 112.67 26 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 27 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 28 0 0 0 0 0 0 112.67 108.4 29 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 30 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 31 0 0 0 0 0 0 110.77 108.4 32 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 33 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 34 0 0 0 0 0 0 112.67 108.4 35 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 36 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 Improper Coeffs # class2 1 4.8912 0 2 7.8153 0 3 0 0 4 2.8561 0 5 7.8153 0 6 0 0 7 0 0 8 7.8153 0 9 0 0 AngleAngle Coeffs 1 0 0 0 118.9 117.94 117.94 2 0 0 0 118.9 120.05 120.05 3 0 0 0 111 124.88 108.4 4 0 0 0 115.49 124.88 124.88 5 0 0 0 118.9 120.05 120.05 6 0 0 0 107.66 110.77 110.77 7 0 0 0 111 110.77 108.4 8 0 0 0 118.9 120.05 120.05 9 0 0 0 111 110.77 108.4 Atoms # full 44 1 2 3.5400000000000001e-02 6.1476397222913839e+01 8.2376490601205234e+01 6.0906939115836181e+01 45 1276 2 3.5400000000000001e-02 5.8398688202244472e+01 8.0172948526664996e+01 6.2115536813582672e+01 46 1276 6 -6.9599999999999995e-02 5.9489073989392523e+01 8.0264057167571636e+01 6.1984002598976552e+01 48 1276 2 3.5400000000000001e-02 5.9675170230342431e+01 8.0048052449390738e+01 6.0920159395372401e+01 47 1276 2 1.2370000000000000e-01 5.9297455513100488e+01 8.3187777608476154e+01 5.9645157256520122e+01 18 1 5 -1.8200000000000001e-02 6.2426251430535707e+01 8.2055473568260709e+01 6.2971661388612958e+01 19 1 6 -6.9599999999999995e-02 6.1399255844467369e+01 8.1794665295860213e+01 6.1821819828185660e+01 21 1 1 -1.2900000000000000e-01 6.4032918371445831e+01 8.0190179089286701e+01 6.3021564712316334e+01 22 1 1 2.6599999999999999e-02 6.3672975135915053e+01 8.1418558650051665e+01 6.2448012627881994e+01 23 1 2 3.5400000000000001e-02 6.1545198223694939e+01 8.0836309422842305e+01 6.1349823957467130e+01 27 1276 2 5.1600000000000000e-02 5.9809503696580933e+01 8.1831265916389881e+01 6.3253745193271065e+01 28 1276 5 -1.8200000000000001e-02 5.9900307947967441e+01 8.1677453781363639e+01 6.2190757403657820e+01 31 1276 2 1.2370000000000000e-01 5.8050043823867973e+01 8.2698312265456622e+01 6.3667111329534436e+01 38 1 2 1.2370000000000000e-01 6.3754126973935612e+01 7.9931147303963002e+01 6.4022259163067275e+01 20 1 2 1.2370000000000000e-01 6.4070158368422781e+01 8.2950071388392274e+01 6.1042631212883315e+01 24 1 1 -1.2900000000000000e-01 6.4337973861569580e+01 8.1916618276489871e+01 6.1387866780102470e+01 37 1 2 1.4030000000000001e-01 6.5360115866618415e+01 7.8586112104863830e+01 6.3004997314380716e+01 39 1 1 -1.7340000000000000e-01 6.5018338085325610e+01 7.9478260591306125e+01 6.2440745569712817e+01 40 1 1 -1.1340000000000000e-01 6.5628759887796605e+01 7.9941156332165264e+01 6.1248476296558067e+01 41 1 1 -1.7340000000000000e-01 6.5247995680260402e+01 8.1172439250598345e+01 6.0753045571239831e+01 42 1 2 1.2880000000000000e-01 6.6569600059599281e+01 7.9514748976494360e+01 6.0810611807135601e+01 43 1 2 1.4030000000000001e-01 6.5780165393063371e+01 8.1570974991007958e+01 5.9850915261812396e+01 9 1276 2 1.2880000000000000e-01 5.5651795605743445e+01 8.5074472139235127e+01 6.1094480497979262e+01 30 1276 2 1.4030000000000001e-01 5.6082982679196888e+01 8.3912863624076010e+01 6.3351889697403472e+01 33 1276 1 -1.7340000000000000e-01 5.6718133911388506e+01 8.3758479063002000e+01 6.2493293749545209e+01 34 1276 1 -1.1340000000000000e-01 5.6498352105218459e+01 8.4426576393179090e+01 6.1290147608586011e+01 6 3822 1 -1.7340000000000000e-01 6.3308103537340351e+01 8.7713509787622499e+01 6.4643082313868433e+01 7 3822 1 -1.2900000000000000e-01 6.3010291684764312e+01 8.6423650045069493e+01 6.4252844241495922e+01 8 3822 2 1.2370000000000000e-01 6.2089199187020355e+01 8.6309198636296912e+01 6.3711263099850854e+01 10 1276 2 1.4030000000000001e-01 5.7266131308654970e+01 8.4599328362003035e+01 5.9281511478144402e+01 11 3822 2 3.5400000000000001e-02 6.1694306618059791e+01 8.3823470438280594e+01 6.3778953909925114e+01 12 3822 5 -1.8200000000000001e-02 6.3814926998838651e+01 8.3900077798460728e+01 6.4108991789590448e+01 13 3822 6 -6.9599999999999995e-02 6.2604540882379787e+01 8.3491998603381077e+01 6.3249610918984622e+01 14 3822 2 1.2370000000000000e-01 6.5739253131027880e+01 8.4813736128157771e+01 6.5351692111169555e+01 15 3822 1 -1.2900000000000000e-01 6.5071144269009466e+01 8.5646783550482454e+01 6.5086813218945636e+01 16 3822 1 2.6599999999999999e-02 6.3957099792282079e+01 8.5375816595044753e+01 6.4385073943729708e+01 17 1 2 5.1600000000000000e-02 6.2256484483973310e+01 8.1576962161157596e+01 6.3963984654065122e+01 26 3822 2 5.1600000000000000e-02 6.4196825763126355e+01 8.3291442832977836e+01 6.4907094488854057e+01 29 1276 1 2.6599999999999999e-02 5.8784742332505303e+01 8.2766055380197670e+01 6.1667239692876961e+01 32 1276 1 -1.2900000000000000e-01 5.7836199787435064e+01 8.3005060229118428e+01 6.2669788306756018e+01 35 1276 1 -1.2900000000000000e-01 5.8572661840325132e+01 8.3404075689965083e+01 6.0443288532625175e+01 36 1276 1 -1.7340000000000000e-01 5.7380616699226330e+01 8.4134680429976896e+01 6.0248710539932475e+01 25 3822 2 3.5400000000000001e-02 6.2750675036816460e+01 8.3891633300878468e+01 6.2249429178485677e+01 5 3822 2 1.4030000000000001e-01 6.2626160082050376e+01 8.8416565740835182e+01 6.4093918967496805e+01 1 3822 2 1.2880000000000000e-01 6.4863557606529355e+01 8.9096029197548390e+01 6.5342927535537825e+01 2 3822 1 -1.1340000000000000e-01 6.4627442641031166e+01 8.8047381925321190e+01 6.5138073202291650e+01 3 3822 2 1.4030000000000001e-01 6.6470254992065406e+01 8.6991893750821745e+01 6.5857474890608984e+01 4 3822 1 -1.7340000000000000e-01 6.5416488888088338e+01 8.6963894801200169e+01 6.5357641085394278e+01 Velocities 44 -1.1274099342391698e-02 2.8614364731871914e-02 7.8116535486555949e-03 45 2.3164382404151666e-03 3.9815732957733160e-03 -2.9971878581527899e-02 46 -7.1653099619954563e-03 4.5491360587300133e-04 4.9898614093692017e-03 48 9.8069086061434527e-03 4.0008139512159270e-03 6.2934259772882122e-03 47 2.2646445306743783e-03 1.3029071608409702e-03 4.2232440120174040e-02 18 7.0040064100195757e-03 3.2877451206009701e-03 -3.5376010407568422e-04 19 -1.3998188760009689e-02 7.2238210565990146e-03 7.7956220633332383e-03 21 3.1954292320462373e-03 -2.9717583309420764e-03 -3.1753395094325522e-03 22 5.2997643939121201e-03 -2.9646963088534335e-03 -4.1351926198204894e-03 23 7.6443400078766528e-03 4.0358953976530103e-02 -2.6684706183248367e-02 27 1.9261652416455359e-03 -1.1632914130150688e-02 1.0061732021630769e-02 28 -8.2251676802878315e-03 -1.5111873066969876e-04 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