LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for naphthalene-class2b 18 atoms 19 bonds 30 angles 44 dihedrals 10 impropers 2 atom types 2 bond types 2 angle types 3 dihedral types 2 improper types 0.064669444 20.064669444 xlo xhi -20.061369444 -0.061369444 ylo yhi -20.006684444 -0.006684444 zlo zhi Masses 1 1.007970 # h 2 12.011150 # cp Pair Coeffs # lj/class2/coul/long 1 0.0200000000 2.9950000000 # h 2 0.0640000000 4.0100000000 # cp Bond Coeffs # class2 1 1.0982 372.8251 -803.4526 894.3173 # h-cp 2 1.4170 470.8361 -627.6179 1327.6345 # cp-cp Angle Coeffs # class2 1 117.9400 35.1558 -12.4682 0.0000 # h-cp-cp 2 118.9000 61.0226 -34.9931 0.0000 # cp-cp-cp Dihedral Coeffs # class2 1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000# h-cp-cp-cp 2 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000# h-cp-cp-h 3 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000# cp-cp-cp-cp Improper Coeffs # class2 1 4.8912 0.0000 # h-cp-cp-cp 2 7.1794 0.0000 # cp-cp-cp-cp BondBond Coeffs 1 1.0795 1.0982 1.4170 2 68.2856 1.4170 1.4170 BondAngle Coeffs 1 24.2183 20.0033 1.0982 1.4170 2 28.8708 28.8708 1.4170 1.4170 AngleAngle Coeffs 1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400 2 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000 AngleAngleTorsion Coeffs 1 -4.8141 117.9400 118.9000 2 0.3598 117.9400 117.9400 3 0.0000 118.9000 118.9000 EndBondTorsion Coeffs 1 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170 2 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 3 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 MiddleBondTorsion Coeffs 1 0.0000 -1.1521 0.0000 1.4170 2 0.0000 4.8228 0.0000 1.4170 3 27.5989 -2.3120 0.0000 1.4170 BondBond13 Coeffs 1 -6.2741 1.0982 1.4170 2 -1.7077 1.0982 1.0982 3 53.0000 1.4170 1.4170 AngleTorsion Coeffs 1 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000 2 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 Atoms # full 1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000 0 0 0 # h 2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000 0 0 0 # cp 3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000 0 0 0 # cp 4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000 0 0 0 # cp 5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000 0 0 0 # cp 6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000 0 0 0 # cp 7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000 0 0 0 # cp 8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000 0 0 0 # h 9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000 0 0 0 # h 10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000 0 0 0 # h 11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000 0 0 0 # cp 12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000 0 0 0 # cp 13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000 0 0 0 # cp 14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000 0 0 0 # cp 15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000 0 0 0 # h 16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000 0 0 0 # h 17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000 0 0 0 # h 18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000 0 0 0 # h Bonds 1 1 1 2 2 2 2 3 3 2 2 7 4 2 3 4 5 1 8 3 6 2 4 5 7 1 9 4 8 2 5 6 9 2 5 11 10 2 6 7 11 2 6 14 12 1 10 7 13 2 11 12 14 1 15 11 15 2 12 13 16 1 16 12 17 2 13 14 18 1 17 13 19 1 18 14 Angles 1 1 1 2 3 2 1 1 2 7 3 2 3 2 7 4 2 2 3 4 5 1 8 3 2 6 1 8 3 4 7 2 3 4 5 8 1 9 4 3 9 1 9 4 5 10 2 4 5 6 11 2 4 5 11 12 2 6 5 11 13 2 5 6 7 14 2 5 6 14 15 2 7 6 14 16 2 2 7 6 17 1 10 7 2 18 1 10 7 6 19 2 5 11 12 20 1 15 11 5 21 1 15 11 12 22 2 11 12 13 23 1 16 12 11 24 1 16 12 13 25 2 12 13 14 26 1 17 13 12 27 1 17 13 14 28 2 6 14 13 29 1 18 14 6 30 1 18 14 13 Dihedrals 1 1 1 2 3 4 2 2 1 2 3 8 3 3 7 2 3 4 4 1 8 3 2 7 5 1 1 2 7 6 6 2 1 2 7 10 7 3 3 2 7 6 8 1 10 7 2 3 9 3 2 3 4 5 10 1 9 4 3 2 11 1 8 3 4 5 12 2 8 3 4 9 13 3 3 4 5 6 14 3 3 4 5 11 15 1 9 4 5 6 16 1 9 4 5 11 17 3 4 5 6 7 18 3 4 5 6 14 19 3 11 5 6 7 20 3 11 5 6 14 21 3 4 5 11 12 22 1 15 11 5 4 23 3 6 5 11 12 24 1 15 11 5 6 25 3 5 6 7 2 26 1 10 7 6 5 27 3 14 6 7 2 28 1 10 7 6 14 29 3 5 6 14 13 30 1 18 14 6 5 31 3 7 6 14 13 32 1 18 14 6 7 33 3 5 11 12 13 34 1 16 12 11 5 35 1 15 11 12 13 36 2 15 11 12 16 37 3 11 12 13 14 38 1 17 13 12 11 39 1 16 12 13 14 40 2 16 12 13 17 41 3 12 13 14 6 42 1 18 14 13 12 43 1 17 13 14 6 44 2 17 13 14 18 Impropers 1 1 1 2 3 7 2 1 8 3 4 2 3 1 9 4 5 3 4 2 4 5 6 11 5 2 5 6 7 14 6 1 10 7 6 2 7 1 15 11 12 5 8 1 16 12 13 11 9 1 17 13 14 12 10 1 18 14 13 6