LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 15 18 atoms 2 atom types 19 bonds 2 bond types 30 angles 2 angle types 44 dihedrals 3 dihedral types 10 impropers 2 improper types 6.4669444000000006e-02 2.0064669444000000e+01 xlo xhi -2.0061369444000000e+01 -6.1369444000000002e-02 ylo yhi -2.0006684444000001e+01 -6.6844440000000003e-03 zlo zhi Masses 1 1.00797 2 12.0112 Pair Coeffs # lj/cut/coul/cut 1 0.038 2.44997 2 0.148 3.61705 Bond Coeffs # harmonic 1 363.416 1.08 2 480 1.34 Angle Coeffs # harmonic 1 37 120 2 90 120 Dihedral Coeffs # harmonic 1 3 -1 2 2 3 -1 2 3 3 -1 2 Improper Coeffs # cvff 1 0.37 -1 2 2 0.37 -1 2 Atoms # full 18 1 1 1.3100000000000001e-01 9.9618951061052083e+00 -1.2757510840317650e+01 -1.0009363546664854e+01 0 0 0 12 1 2 -1.2700000000000000e-01 1.2434163464289064e+01 -1.0619224947056749e+01 -1.0014620094082913e+01 0 0 0 13 1 2 -1.2700000000000000e-01 1.1789493602619283e+01 -1.1779792146565503e+01 -1.0014756756801232e+01 0 0 0 14 1 2 -1.1799999999999999e-01 1.0451783491408802e+01 -1.1796832592410674e+01 -1.0009565445392903e+01 0 0 0 16 1 1 1.3100000000000001e-01 1.3512822757503637e+01 -1.0607414781638862e+01 -1.0018330619949849e+01 0 0 0 17 1 1 1.3300000000000001e-01 1.2348302035167473e+01 -1.2701932016500484e+01 -1.0019374868605887e+01 0 0 0 11 1 2 -1.1899999999999999e-01 1.1741641676022077e+01 -9.4744686477619471e+00 -1.0009738880381777e+01 0 0 0 15 1 1 1.3200000000000001e-01 1.2295771349754121e+01 -8.5493716043086465e+00 -1.0009853503656768e+01 0 0 0 6 1 2 -3.5999999999999997e-02 9.7391193737490021e+00 -1.0646115965439973e+01 -1.0005189216959286e+01 0 0 0 7 1 2 -1.1700000000000001e-01 8.3872861032350201e+00 -1.0648980116387495e+01 -1.0001815657561217e+01 0 0 0 10 1 1 1.3200000000000001e-01 7.8324302037216587e+00 -1.1572465202265569e+01 -1.0000854039340906e+01 0 0 0 1 1 1 1.3200000000000001e-01 6.6169196593512458e+00 -9.5110484958740145e+00 -9.9993042850123004e+00 0 0 0 2 1 2 -1.2800000000000000e-01 7.6956989806808282e+00 -9.5024478453623402e+00 -9.9999857993938690e+00 0 0 0 3 1 2 -1.2700000000000000e-01 8.3407748181977635e+00 -8.3429947691588691e+00 -9.9996277206777506e+00 0 0 0 4 1 2 -1.1700000000000001e-01 9.6776654343172712e+00 -8.3267399222715675e+00 -1.0002266165754046e+01 0 0 0 8 1 1 1.3100000000000001e-01 7.7778648310552443e+00 -7.4220431795187904e+00 -9.9972704073578349e+00 0 0 0 5 1 2 -3.6999999999999998e-02 1.0389324985930516e+01 -9.4771642328275494e+00 -1.0005827497015289e+01 0 0 0 9 1 1 1.3300000000000001e-01 1.0171092126891777e+01 -7.3681026943333148e+00 -1.0002575495391330e+01 0 0 0 Velocities 18 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 16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 15 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 10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 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 8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 Bonds 1 1 18 14 2 2 12 13 3 2 13 14 4 1 16 12 5 1 17 13 6 2 11 12 7 1 15 11 8 2 6 7 9 2 6 14 10 1 10 7 11 1 1 2 12 2 2 3 13 2 2 7 14 2 3 4 15 2 4 5 16 1 8 3 17 2 5 6 18 2 5 11 19 1 9 4 Angles 1 2 11 12 13 2 1 16 12 11 3 1 16 12 13 4 2 12 13 14 5 1 17 13 12 6 1 17 13 14 7 2 6 14 13 8 1 18 14 6 9 1 18 14 13 10 2 5 11 12 11 1 15 11 5 12 1 15 11 12 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 1 1 2 3 20 1 1 2 7 21 2 3 2 7 22 2 2 3 4 23 1 8 3 2 24 1 8 3 4 25 2 3 4 5 26 1 9 4 3 27 1 9 4 5 28 2 4 5 6 29 2 4 5 11 30 2 6 5 11 Dihedrals 1 1 16 12 11 5 2 3 11 12 13 14 3 1 16 12 13 14 4 2 16 12 13 17 5 1 17 13 12 11 6 3 12 13 14 6 7 1 17 13 14 6 8 2 17 13 14 18 9 1 18 14 6 5 10 1 18 14 6 7 11 1 18 14 13 12 12 1 15 11 5 4 13 1 15 11 5 6 14 3 5 11 12 13 15 1 15 11 12 13 16 2 15 11 12 16 17 3 5 6 7 2 18 3 14 6 7 2 19 3 5 6 14 13 20 3 7 6 14 13 21 1 10 7 2 3 22 1 10 7 6 5 23 1 10 7 6 14 24 1 1 2 3 4 25 2 1 2 3 8 26 3 7 2 3 4 27 1 1 2 7 6 28 2 1 2 7 10 29 3 3 2 7 6 30 1 8 3 2 7 31 3 2 3 4 5 32 1 8 3 4 5 33 2 8 3 4 9 34 1 9 4 3 2 35 3 3 4 5 6 36 3 3 4 5 11 37 1 9 4 5 6 38 1 9 4 5 11 39 3 4 5 6 7 40 3 4 5 6 14 41 3 11 5 6 7 42 3 11 5 6 14 43 3 4 5 11 12 44 3 6 5 11 12 Impropers 1 1 16 12 13 11 2 1 17 13 14 12 3 1 18 14 13 6 4 1 15 11 12 5 5 2 5 6 7 14 6 1 10 7 6 2 7 1 1 2 3 7 8 1 8 3 4 2 9 1 9 4 5 3 10 2 4 5 6 11