LAMMPS Description 17 atoms 18 bonds 36 angles 61 dihedrals 16 impropers 4 atom types 7 bond types 13 angle types 14 dihedral types 3 improper types -20.0000 20.0000 xlo xhi -20.0000 20.0000 ylo yhi -20.0000 20.0000 zlo zhi Masses # atom type, Molecular Weight 1 12.0000 # c4 - Molecular weight of normal C atom - g/mol 2 12.0000 # c43 - Molecular weight of C atom with 3 heavy atoms attached - g/mol 3 12.0000 # c?? - Molecular weight of C atom with a double bond attached - g/mol 4 1.0080 # h1 - Molecular weight of H atom - g/mol Pair Coeffs # atom type, epsilon, sigma 1 0.0620 3.8540 # c4 - COMPASS LJ9-6 parameters for normal C atom : epsilon (kcal/mole), sigma (angstroms) 2 0.0400 3.8540 # c43 - COMPASS LJ9-6 parameters for a C atom with 3 heavy atoms attached : epsilon (kcal/mole), sigma (angstroms) 3 0.0620 3.8540 # c?? - COMPASS LJ9-6 parameters for a C atom with a double bond attached : epsilon (kcal/mole), sigma (angstroms) 4 0.0230 2.8780 # h1 - COMPASS LJ9-6 parameters for normal H atom : epsilon (kcal/mole), sigma (angstroms) Bond Coeffs # bond type, b0 (angstroms), k2 (kcal/mol-ang^2), k3 (kcal/mol-ang^3), k4 (kcal/mol-ang^4) 1 1.1010 345.0000 -691.8900 844.6000 # c4 h1 - generic sp3 C -nonpolar H - Sun - COMPASS for Alkane, Benzene 2 1.5300 299.6700 -501.7700 679.8100 # c4 c43 - generic sp3 C -aromatic C - Sun - COMPASS for Alkane, Benzene 3 1.1010 345.0000 -691.8900 844.6000 # c43 h1 - C w/ 3 heavy mol. -nonpolar H - Sun - COMPASS for Alkane, Benzene 4 1.4820 308.4140 -616.8280 719.6330 # c43 c?? - C w/ 3 heavy mol. -C with double bond - added automagically by MOE 5 1.5300 299.6700 -501.7700 679.8100 # c4 c4 - generic sp3 C -generic sp3 C - Sun - COMPASS for Alkane, Benzene 6 1.0540 438.5990 -877.1990 1023.3990 # c?? h1 - C with double bond-nonpolar H - added automagically by MOE 7 1.3120 640.6490 -1281.2980 1494.8480 # c?? c?? - C with double bond-C with double bond - added automagically by MOE Angle Coeffs # angle type, theta0 (degrees), k2 (kcal/mol-rad^2), k3 (kcal/mol-rad^3), k4 (kcal/mol-rad^4) 1 107.6600 39.6410 -12.9210 -2.4318 # h1 c4 h1 - Sun - COMPASS for Alkane, Benzene 2 110.7700 41.4530 -10.6040 5.1290 # c43 c4 h1 - Sun - COMPASS for Alkane, Benzene (c4 c4 h1) 3 112.6700 39.5160 -7.4430 -9.5583 # c43 c4 c43 - Sun - COMPASS for Alkane, Benzene (c4 c4 c4) 4 110.7700 41.4530 -10.6040 5.1290 # c4 c43 h1 - Sun - COMPASS for Alkane, Benzene (c4 c4 h1) 5 109.4000 72.8320 -29.2110 0.0000 # c4 c43 c?? - added automagically by MOE 6 112.6700 39.5160 -7.4430 -9.5583 # c4 c43 c4 - Sun - COMPASS for Alkane, Benzene (c4 c4 c4) 7 109.4000 45.3090 -18.1720 0.0000 # c?? c43 h1 - added automagically by MOE 8 110.7700 41.4530 -10.6040 5.1290 # c4 c4 h1 - Sun - COMPASS for Alkane, Benzene 9 112.6700 39.5160 -7.4430 -9.5583 # c43 c4 c4 - Sun - COMPASS for Alkane, Benzene (c4 c4 c4) 10 120.0000 37.8030 -15.1610 0.0000 # c43 c?? h1 - added automagically by MOE 11 120.0000 64.4600 -25.8530 0.0000 # c43 c?? c?? - added automagically by MOE 12 120.0000 41.8860 -16.7990 0.0000 # c?? c?? h1 - added automagically by MOE 13 109.4000 72.8320 -29.2110 0.0000 # c?? c43 c4 - copy of #5 (inverted) Dihedral Coeffs # dihedral type, V1, phi1, V2, phi2, V3, phi3 1 0.0000 0.0000 0.0514 0.0000 -0.1430 0.0000 # c43 c4 c43 c4 - Sun - COMPASS for Alkane, Benzene (c4 c4 c4 c4) 2 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 # h1 c4 c43 c4 - Sun - COMPASS for Alkane, Benzene (c4 c4 c4 h1) 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # h1 c43 c?? h1 - added automagically my MOE 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # h1 c43 c?? c?? - added automagically my MOE 5 0.0000 0.0000 0.0000 0.0000 -0.1200 0.0000 # h1 c4 c43 c?? - added automagically my MOE 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # h1 c?? c?? h1 - added automagically my MOE 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # h1 c?? c?? c43 - added automagically my MOE 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # c43 c?? c?? c43 - added automagically my MOE 9 0.0000 0.0000 0.0000 0.0000 -0.1200 0.0000 # h1 c4 c43 c?? - added automagically my MOE 10 0.0000 0.0000 0.0000 0.0000 -0.1200 0.0000 # h1 c4 c43 c?? - added automagically my MOE 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # c43 c?? c?? c43 - added automagically my MOE 12 -0.1432 0.0000 0.0617 0.0000 -0.1530 0.0000 # h1 c4 c43 h1 - Sun - COMPASS for Alkane, Benzene (h1 c4 c4 h1) 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # c43 c?? c?? c43 - added automagically my MOE 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # c43 c?? c?? c43 - added automagically my MOE Improper Coeffs # improper type, K (kcal/rad^2), X0 (deg) 1 7.8153 0.0000 # c3a c3a c3a c4 - Sun - COMPASS for Alkane, Benzene 2 0.0000 0.0000 3 0.0000 0.0000 BondBond Coeffs # bond_bond type, Kbb' (kcal/mol-ang^2), b0 (angstroms), b0' (angstroms) 1 5.3316 1.1010 1.1010 # h1 c4 h1 2 3.3872 1.5300 1.1010 # c43 c4 h1 - (c4 c4 h1) 3 0.0000 1.5300 1.5300 # c43 c4 c43 4 3.3872 1.5300 1.1010 # c4 c43 h1 - (c4 c4 h1) 5 0.0000 1.5300 1.4820 # c4 c43 c?? 6 0.0000 1.5300 1.5300 # c4 c43 c4 7 0.0000 1.4820 1.1010 # c?? c43 h1 8 3.3872 1.5300 1.1010 # c4 c4 h1 9 0.0000 1.5300 1.5300 # c43 c4 c4 10 0.0000 1.4820 1.0540 # c43 c?? h1 11 0.0000 1.4820 1.3120 # c43 c?? c?? 12 0.0000 1.3120 1.0540 # c?? c?? h1 13 0.0000 1.4820 1.5300 # c?? c43 c4 - copy of #5 (inverted) BondAngle Coeffs # bond_angle type, N1 (kcal/mol-ang^2), N2 (kcal/mol-ang^2), b0 (angstroms), b0' (angstroms) 1 18.1030 18.1030 1.1010 1.1010 # h1 c4 h1 Sun - COMPASS for Alkane, Benzene (h1 c4 h1) 2 20.7540 11.4210 1.5300 1.1010 # c43 c4 h1 Sun - COMPASS for Alkane, Benzene (c4 c4 h1) 3 8.0160 8.0160 1.5300 1.5300 # c43 c4 c43 Sun - COMPASS for Alkane, Benzene (c4 c4 c4) 4 20.7540 11.4210 1.5300 1.1010 # c4 c43 h1 Sun - COMPASS for Alkane, Benzene (c4 c4 h1) 5 21.5899 21.5899 1.5300 1.4820 # c4 c43 c?? added automagically my MOE 6 8.0160 8.0160 1.5300 1.5300 # c4 c43 c4 Sun - COMPASS for Alkane, Benzene (c4 c4 c4) 7 21.5899 7.1966 1.4820 1.1010 # c?? c43 h1 added automagically my MOE 8 20.7540 11.4210 1.5300 1.1010 # c4 c4 h1 Sun - COMPASS for Alkane, Benzene (c4 c4 h1) 9 8.0160 8.0160 1.5300 1.5300 # c43 c4 c4 Sun - COMPASS for Alkane, Benzene (c4 c4 c4) 10 21.5899 7.1966 1.4820 1.0540 # c43 c?? h1 added automagically my MOE 11 21.5899 21.5899 1.4820 1.3120 # c43 c?? c?? added automagically my MOE 12 21.5899 7.1966 1.3120 1.0540 # c?? c?? h1 added automagically my MOE 13 21.5899 21.5899 1.4820 1.5300 # c?? c43 c4 - copy of #5 (inverted) AngleAngle Coeffs # angle_angle type, M1(kcal/ang), M2(kcal/ang), M3(kcal/ang), theta1(deg), theta2(deg), theta3(deg) 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # h1 c3a c3a c3a Sun - COMPASS for Alkane, Benzene 2 -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700 3 -0.4825 0.2738 0.2738 110.7700 107.6600 110.7700 MiddleBondTorsion Coeffs # dihedral type, A1, A2, A3, r2, 1 -17.7870 -7.1877 0.0000 1.5300 2 -14.8790 -3.6581 -0.3138 1.5300 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 12 -14.2610 -0.5322 -0.4864 1.5300 13 0.0000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 EndBondTorsion Coeffs # dihedral type, B1, B2, B3, C1, C2, C3, r1, r3 1 -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300 2 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AngleTorsion Coeffs # dihedral type, D1, D2, D3, E1, E2, E3, theta1, theta2 1 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700 2 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AngleAngleTorsion Coeffs # dihedral type, M, theta1, theta2, 1 -22.0450 112.6700 112.6700 2 -16.1640 112.6700 110.7700 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 12 -12.5640 110.7700 110.7700 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 BondBond13 Coeffs # dihedral type, N, r1, r3 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 Atoms # atom, molecule#, atomType, charge, x, y, z 1 1 1 -0.106 0.470 -0.111 1.253 2 1 2 -0.053 0.522 -1.130 0.107 3 1 2 -0.053 -0.150 0.986 0.383 4 1 1 -0.106 -0.978 -1.211 -0.249 5 1 3 -0.053 1.169 -0.295 -0.966 6 1 3 -0.053 0.782 0.956 -0.799 7 1 1 -0.106 -1.441 0.281 -0.071 8 1 4 0.053 1.458 0.159 1.643 9 1 4 0.053 -0.201 -0.428 2.060 10 1 4 0.053 1.030 -2.049 0.335 11 1 4 0.053 -0.292 1.934 0.867 12 1 4 0.053 -1.502 -1.855 0.469 13 1 4 0.053 1.821 -0.649 -1.708 14 1 4 0.053 1.062 1.778 -1.390 15 1 4 0.053 -2.195 0.362 0.721 16 1 4 0.053 -1.130 -1.591 -1.268 17 1 4 0.053 -1.815 0.719 -1.005 Bonds # Bond, bond_type, atom1, atom2 1 1 1 8 2 1 1 9 3 2 1 2 4 2 1 3 5 3 2 10 6 2 2 4 7 4 2 5 8 3 3 11 9 2 3 7 10 4 3 6 11 1 4 12 12 1 4 16 13 5 4 7 14 6 5 13 15 7 5 6 16 6 6 14 17 1 7 15 18 1 7 17 Angles # Angle, angle_type, atom1, atom2, atom3 1 1 8 1 9 2 2 2 1 8 3 2 2 1 9 4 3 2 1 3 5 2 3 1 8 6 2 3 1 9 7 4 4 2 10 8 5 4 2 5 9 4 1 2 10 10 6 1 2 4 11 5 1 2 5 12 7 5 2 10 13 4 7 3 11 14 4 1 3 11 15 6 1 3 7 16 5 1 3 6 17 7 6 3 11 18 13 6 3 7 19 1 12 4 16 20 8 7 4 12 21 8 7 4 16 22 2 2 4 12 23 2 2 4 16 24 9 2 4 7 25 10 2 5 13 26 11 2 5 6 27 12 6 5 13 28 10 3 6 14 29 11 3 6 5 30 12 5 6 14 31 1 15 7 17 32 8 4 7 15 33 8 4 7 17 34 2 3 7 15 35 2 3 7 17 36 9 3 7 4 Dihedrals # Dihedral, dihedral_type, atom1, atom2, atom3, atom4 1 1 1 2 4 7 2 2 1 2 4 12 3 2 1 2 4 16 4 3 1 2 5 6 5 4 1 2 5 13 6 3 1 3 6 5 7 4 1 3 6 14 8 1 1 3 7 4 9 2 1 3 7 15 10 2 1 3 7 17 11 5 2 1 3 6 12 1 2 1 3 7 13 2 2 1 3 11 14 1 2 4 7 3 15 2 2 4 7 15 16 2 2 4 7 17 17 6 2 5 6 3 18 7 2 5 6 14 19 1 3 1 2 4 20 5 3 1 2 5 21 2 3 1 2 10 22 7 3 6 5 13 23 2 3 7 4 12 24 2 3 7 4 16 25 2 4 2 1 8 26 2 4 2 1 9 27 8 4 2 5 6 28 4 4 2 5 13 29 9 4 7 3 6 30 2 4 7 3 11 31 10 5 2 1 8 32 10 5 2 1 9 33 9 5 2 4 7 34 10 5 2 4 12 35 10 5 2 4 16 36 8 5 6 3 7 37 11 5 6 3 11 38 10 6 3 1 8 39 10 6 3 1 9 40 10 6 3 7 15 41 10 6 3 7 17 42 11 6 5 2 10 43 2 7 3 1 8 44 2 7 3 1 9 45 4 7 3 6 14 46 2 7 4 2 10 47 12 8 1 2 10 48 12 8 1 3 11 49 12 9 1 2 10 50 12 9 1 3 11 51 12 10 2 4 12 52 12 10 2 4 16 53 13 10 2 5 13 54 13 11 3 6 14 55 12 11 3 7 15 56 12 11 3 7 17 57 12 12 4 7 15 58 12 12 4 7 17 59 14 13 5 6 14 60 12 15 7 4 16 61 12 16 4 7 17 Impropers # improper, improper_type, atom1, atom2, atom3, atom4 1 2 3 1 2 8 2 2 3 1 2 9 3 3 8 1 2 9 4 3 8 1 3 9 5 2 4 2 1 10 6 2 7 3 1 11 7 2 7 4 2 12 8 2 7 4 2 16 9 3 12 4 2 16 10 3 12 4 7 16 11 1 2 5 6 13 12 1 3 6 5 14 13 2 4 7 3 15 14 2 4 7 3 17 15 3 15 7 3 17 16 3 15 7 4 17