LAMMPS Conjugated Polymer Three-Site Model data file 30 atoms 29 bonds 35 angles 34 dihedrals 8 impropers 3 atom types 3 bond types 4 angle types 4 dihedral types 1 improper types -1.0772175000000001e+01 1.0772175000000001e+01 xlo xhi -1.0772175000000001e+01 1.0772175000000001e+01 ylo yhi -1.0772175000000001e+01 1.0772175000000001e+01 zlo zhi Masses 1 14.02 2 14.02 3 14.02 Atoms 1 1 1 0 3.0358999999999998e+00 6.5444000000000004e+00 7.8933000000000000e+00 2 1 1 0 -1.1580000000000000e-01 6.0110999999999999e+00 5.8017000000000003e+00 3 1 1 0 -3.1019000000000001e+00 3.6295000000000002e+00 5.8613999999999997e+00 4 1 1 0 -4.1056999999999997e+00 1.3376999999999999e+00 8.7481000000000009e+00 5 1 1 0 -1.9173000000000000e+00 -1.6716000000000000e+00 7.8837000000000002e+00 6 1 1 0 1.0860000000000000e-01 1.2074000000000000e+00 9.3666000000000000e+00 7 1 1 0 1.8893000000000000e+00 1.4715000000000000e+00 5.9973999999999998e+00 8 1 1 0 -6.0850000000000004e-01 4.3525999999999998e+00 6.2276999999999996e+00 9 1 1 0 -4.3704000000000001e+00 3.7658999999999998e+00 5.9177000000000000e+00 10 1 1 0 -7.2507000000000001e+00 5.9250999999999996e+00 4.6394000000000002e+00 11 1 2 0 -1.5403008656985140e-01 4.0037287345524621e+00 7.5213315017025462e+00 12 1 2 0 -2.8125489811692641e+00 7.7902990727378283e+00 3.2855480586158188e+00 13 1 2 0 -2.7217181263857193e+00 1.2990350112819438e+00 2.5157431617491786e+00 14 1 2 0 -1.8174719248831233e+00 1.5715753073294894e+00 1.2136069837065918e+01 15 1 2 0 8.2184347587416262e-01 -3.7817694831947906e+00 5.6897759423422514e+00 16 1 2 0 -2.9013139660077738e+00 2.0368029155136043e+00 1.2016417676929656e+01 17 1 2 0 3.0176298963756336e+00 -2.4144686125898422e+00 6.6260052711451953e+00 18 1 2 0 -8.4935862017800479e-01 5.5650160825438508e+00 1.0131679939481627e+01 19 1 2 0 -7.3434513841851272e+00 4.9184237156680215e+00 3.3483266227312014e+00 20 1 2 0 -9.4569550134367599e+00 9.2864370854350149e+00 3.8629485760432960e+00 21 1 3 0 2.4277579114655051e-01 5.6088210558846656e+00 1.0695067737656963e+01 22 1 3 0 -4.6028937634311973e-01 1.0017228924499799e+01 4.8067436893072042e+00 23 1 3 0 -2.6797644612639764e+00 2.9452974940820353e+00 5.6929176435344857e+00 24 1 3 0 1.0526923555385497e+00 2.5486658778567106e+00 1.4037077196435767e+01 25 1 3 0 3.9930872940420081e+00 -3.2170591282319352e+00 7.2488438756697082e+00 26 1 3 0 6.2105622214323519e-01 2.5885316549440049e+00 1.2324446272536566e+01 27 1 3 0 3.3512392931844488e+00 1.0201396072560853e+00 7.5739235727554375e+00 28 1 3 0 1.1518295414746895e+00 8.4668377601643794e+00 1.0748976345556281e+01 29 1 3 0 -5.8797917503099644e+00 8.0153834805120638e+00 4.3841444885268999e+00 30 1 3 0 -6.0796763617717495e+00 9.8983256394749777e+00 4.8758450497476176e+00 Velocities 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 30 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 Bonds 1 1 1 2 2 1 2 3 3 1 3 4 4 1 4 5 5 1 5 6 6 1 6 7 7 1 7 8 8 1 8 9 9 1 9 10 10 2 1 11 11 3 11 21 12 2 2 12 13 3 12 22 14 2 3 13 15 3 13 23 16 2 4 14 17 3 14 24 18 2 5 15 19 3 15 25 20 2 6 16 21 3 16 26 22 2 7 17 23 3 17 27 24 2 8 18 25 3 18 28 26 2 9 19 27 3 19 29 28 2 10 20 29 3 20 30 Angles 1 1 1 2 3 2 1 2 3 4 3 1 3 4 5 4 1 4 5 6 5 1 5 6 7 6 1 6 7 8 7 1 7 8 9 8 1 8 9 10 9 2 1 11 21 10 2 2 12 22 11 2 3 13 23 12 2 4 14 24 13 2 5 15 25 14 2 6 16 26 15 2 7 17 27 16 2 8 18 28 17 2 9 19 29 18 3 9 10 20 19 3 9 10 20 20 3 9 10 20 21 3 9 10 20 22 3 9 10 20 23 3 9 10 20 24 3 9 10 20 25 3 9 10 20 26 3 9 10 20 27 4 10 9 19 28 4 10 9 19 29 4 10 9 19 30 4 10 9 19 31 4 10 9 19 32 4 10 9 19 33 4 10 9 19 34 4 10 9 19 35 4 10 9 19 Dihedrals 1 1 1 2 3 4 2 1 2 3 4 5 3 1 3 4 5 6 4 1 4 5 6 7 5 1 5 6 7 8 6 1 6 7 8 9 7 1 7 8 9 10 8 2 11 1 2 12 9 2 12 2 3 13 10 2 13 3 4 14 11 2 14 4 5 15 12 2 15 5 6 16 13 2 16 6 7 17 14 2 17 7 8 18 15 2 18 8 9 19 16 2 19 9 10 20 17 3 1 2 12 22 18 3 2 3 13 23 19 3 3 4 14 24 20 3 4 5 15 25 21 3 5 6 16 26 22 3 6 7 17 27 23 3 7 8 18 28 24 3 8 9 19 29 25 3 9 10 20 30 26 4 2 1 11 21 27 4 3 2 12 22 28 4 4 3 13 23 29 4 5 4 14 24 30 4 6 5 15 25 31 4 7 6 16 26 32 4 8 7 17 27 33 4 9 8 18 28 34 4 10 9 19 29 Impropers 1 1 1 11 2 3 2 1 2 12 3 4 3 1 3 13 4 5 4 1 4 14 5 6 5 1 5 15 6 7 6 1 6 16 7 8 7 1 7 17 8 9 8 1 8 18 9 10