# LAMMPS Molecule File # Licensed under CC BY 4.0 # A Set of Tutorials for the LAMMPS Simulation Package (LiveCoMS, 2025) # By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer # Please cite doi.org/10.33011/livecoms.6.1.3037 # Find more on GitHub: https://github.com/lammpstutorials # 2styrene_reacted 32 atoms 33 bonds 54 angles 79 dihedrals 14 impropers Coords 1 13.465809822 0.682529986 -1.658939958 2 14.397820473 1.221529961 -1.658939958 3 12.235819817 1.392529964 -1.658939958 4 12.235819817 2.892529964 -1.658939958 5 11.005820274 0.682529986 -1.658939958 6 10.073820114 1.221529961 -1.658939958 7 11.005820274 -0.737469971 -1.658939958 8 10.073820114 -1.276460052 -1.658939958 9 12.235819817 -1.447460055 -1.658939958 10 12.235819817 -2.524470091 -1.658939958 11 13.465809822 -0.737469971 -1.658939958 12 14.397820473 -1.276460052 -1.658939958 13 13.101819992 3.297529936 -1.301939964 14 10.957819939 3.441529989 -2.220940113 15 11.007809639 4.183539867 -2.319940090 16 10.314820290 2.618530035 -2.514940023 17 18.663520813 0.855480015 -1.372130036 18 19.595510483 1.394479990 -1.372130036 19 17.433509827 1.565479994 -1.372130036 20 17.433509827 3.065479994 -1.372130036 21 16.203510284 0.855480015 -1.372130036 22 15.271510124 1.394479990 -1.372130036 23 16.203510284 -0.564520001 -1.372130036 24 15.271510124 -1.103520036 -1.372130036 25 17.433509827 -1.274520040 -1.372130036 26 17.433509827 -2.351520061 -1.372130036 27 18.663520813 -0.564520001 -1.372130036 28 19.595510483 -1.103520036 -1.372130036 29 18.299509048 3.470479965 -1.015130043 30 16.155509949 3.614480019 -1.934129953 31 16.205509186 4.356480122 -2.033129930 32 15.512510300 2.791480064 -2.228130102 Types 1 cp 2 hc 3 cp 4 c1 5 cp 6 hc 7 cp 8 hc 9 cp 10 hc 11 cp 12 hc 13 hc 14 c2 15 hc 16 hc 17 cp 18 hc 19 cp 20 c1 21 cp 22 hc 23 cp 24 hc 25 cp 26 hc 27 cp 28 hc 29 hc 30 c2 31 hc 32 hc Charges 1 -0.129000 2 0.123700 3 0.026600 4 -0.018200 5 -0.129000 6 0.123700 7 -0.173400 8 0.140300 9 -0.113400 10 0.128800 11 -0.173400 12 0.140300 13 0.051800 14 -0.069600 15 0.035400 16 0.035400 17 -0.129000 18 0.123700 19 0.026600 20 -0.018200 21 -0.129000 22 0.123700 23 -0.173400 24 0.140300 25 -0.113400 26 0.128800 27 -0.173400 28 0.140300 29 0.051800 30 -0.069600 31 0.035400 32 0.035400 Molecules 1 1 2 1 3 1 4 1 5 1 6 1 7 1 8 1 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 17 1 18 1 19 1 20 1 21 1 22 1 23 1 24 1 25 1 26 1 27 1 28 1 29 1 30 1 31 1 32 1 Bonds 1 cp-hc 1 2 2 cp-cp 1 3 3 cp-cp 1 11 4 cp-c1 3 4 5 cp-cp 3 5 6 hc-c1 13 4 7 c1-c2 4 14 8 c1-c2 4 30 9 cp-hc 5 6 10 cp-cp 5 7 11 cp-hc 7 8 12 cp-cp 7 9 13 cp-hc 9 10 14 cp-cp 9 11 15 cp-hc 11 12 16 hc-c2 15 14 17 hc-c2 16 14 18 cp-hc 17 18 19 cp-cp 17 19 20 cp-cp 17 27 21 cp-c1 19 20 22 cp-cp 19 21 23 hc-c1 29 20 24 c1-c2 20 30 25 cp-hc 21 22 26 cp-cp 21 23 27 cp-hc 23 24 28 cp-cp 23 25 29 cp-hc 25 26 30 cp-cp 25 27 31 cp-hc 27 28 32 hc-c2 31 30 33 hc-c2 32 30 Angles 1 cp-cp-hc 3 1 2 2 cp-cp-hc 11 1 2 3 cp-cp-cp 3 1 11 4 cp-cp-c1 1 3 4 5 cp-cp-cp 1 3 5 6 cp-cp-c1 5 3 4 7 cp-c1-hc 3 4 13 8 cp-c1-c2 3 4 14 9 cp-c1-c2 3 4 30 10 hc-c1-c2 13 4 14 11 hc-c1-c2 13 4 30 12 c2-c1-c2 14 4 30 13 cp-cp-hc 3 5 6 14 cp-cp-cp 3 5 7 15 cp-cp-hc 7 5 6 16 cp-cp-hc 5 7 8 17 cp-cp-cp 5 7 9 18 cp-cp-hc 9 7 8 19 cp-cp-hc 7 9 10 20 cp-cp-cp 7 9 11 21 cp-cp-hc 11 9 10 22 cp-cp-cp 1 11 9 23 cp-cp-hc 1 11 12 24 cp-cp-hc 9 11 12 25 hc-c2-c1 15 14 4 26 hc-c2-c1 16 14 4 27 hc-c2-hc 15 14 16 28 cp-cp-hc 19 17 18 29 cp-cp-hc 27 17 18 30 cp-cp-cp 19 17 27 31 cp-cp-c1 17 19 20 32 cp-cp-cp 17 19 21 33 cp-cp-c1 21 19 20 34 cp-c1-hc 19 20 29 35 cp-c1-c2 19 20 30 36 hc-c1-c2 29 20 30 37 cp-cp-hc 19 21 22 38 cp-cp-cp 19 21 23 39 cp-cp-hc 23 21 22 40 cp-cp-hc 21 23 24 41 cp-cp-cp 21 23 25 42 cp-cp-hc 25 23 24 43 cp-cp-hc 23 25 26 44 cp-cp-cp 23 25 27 45 cp-cp-hc 27 25 26 46 cp-cp-cp 17 27 25 47 cp-cp-hc 17 27 28 48 cp-cp-hc 25 27 28 49 c1-c2-c1 4 30 20 50 hc-c2-c1 31 30 4 51 hc-c2-c1 32 30 4 52 hc-c2-c1 31 30 20 53 hc-c2-c1 32 30 20 54 hc-c2-hc 31 30 32 Dihedrals 1 hc-cp-cp-c1 2 1 3 4 2 cp-cp-cp-hc 5 3 1 2 3 cp-cp-cp-c1 11 1 3 4 4 cp-cp-cp-cp 11 1 3 5 5 cp-cp-cp-hc 9 11 1 2 6 hc-cp-cp-hc 2 1 11 12 7 cp-cp-cp-cp 3 1 11 9 8 cp-cp-cp-hc 3 1 11 12 9 cp-cp-c1-hc 1 3 4 13 10 cp-cp-c1-c2 1 3 4 14 11 cp-cp-c1-c2 1 3 4 30 12 cp-cp-c1-hc 5 3 4 13 13 cp-cp-c1-c2 5 3 4 14 14 cp-cp-c1-c2 5 3 4 30 15 cp-cp-cp-hc 1 3 5 6 16 cp-cp-cp-cp 1 3 5 7 17 hc-cp-cp-c1 6 5 3 4 18 cp-cp-cp-c1 7 5 3 4 19 cp-c1-c2-hc 3 4 14 15 20 cp-c1-c2-hc 3 4 14 16 21 hc-c1-c2-hc 13 4 14 15 22 hc-c1-c2-hc 13 4 14 16 23 c2-c1-c2-hc 30 4 14 15 24 c2-c1-c2-hc 30 4 14 16 25 cp-c1-c2-c1 3 4 30 20 26 cp-c1-c2-hc 3 4 30 31 27 cp-c1-c2-hc 3 4 30 32 28 hc-c1-c2-c1 13 4 30 20 29 hc-c1-c2-hc 13 4 30 31 30 hc-c1-c2-hc 13 4 30 32 31 c2-c1-c2-c1 14 4 30 20 32 c2-c1-c2-hc 14 4 30 31 33 c2-c1-c2-hc 14 4 30 32 34 cp-cp-cp-hc 3 5 7 8 35 cp-cp-cp-cp 3 5 7 9 36 hc-cp-cp-hc 6 5 7 8 37 cp-cp-cp-hc 9 7 5 6 38 cp-cp-cp-hc 5 7 9 10 39 cp-cp-cp-cp 5 7 9 11 40 hc-cp-cp-hc 8 7 9 10 41 cp-cp-cp-hc 11 9 7 8 42 cp-cp-cp-cp 7 9 11 1 43 cp-cp-cp-hc 7 9 11 12 44 cp-cp-cp-hc 1 11 9 10 45 hc-cp-cp-hc 10 9 11 12 46 hc-cp-cp-c1 18 17 19 20 47 cp-cp-cp-hc 21 19 17 18 48 cp-cp-cp-c1 27 17 19 20 49 cp-cp-cp-cp 27 17 19 21 50 cp-cp-cp-hc 25 27 17 18 51 hc-cp-cp-hc 18 17 27 28 52 cp-cp-cp-cp 19 17 27 25 53 cp-cp-cp-hc 19 17 27 28 54 cp-cp-c1-hc 17 19 20 29 55 cp-cp-c1-c2 17 19 20 30 56 cp-cp-c1-hc 21 19 20 29 57 cp-cp-c1-c2 21 19 20 30 58 cp-cp-cp-hc 17 19 21 22 59 cp-cp-cp-cp 17 19 21 23 60 hc-cp-cp-c1 22 21 19 20 61 cp-cp-cp-c1 23 21 19 20 62 cp-c1-c2-c1 19 20 30 4 63 cp-c1-c2-hc 19 20 30 31 64 cp-c1-c2-hc 19 20 30 32 65 hc-c1-c2-c1 29 20 30 4 66 hc-c1-c2-hc 29 20 30 31 67 hc-c1-c2-hc 29 20 30 32 68 cp-cp-cp-hc 19 21 23 24 69 cp-cp-cp-cp 19 21 23 25 70 hc-cp-cp-hc 22 21 23 24 71 cp-cp-cp-hc 25 23 21 22 72 cp-cp-cp-hc 21 23 25 26 73 cp-cp-cp-cp 21 23 25 27 74 hc-cp-cp-hc 24 23 25 26 75 cp-cp-cp-hc 27 25 23 24 76 cp-cp-cp-cp 23 25 27 17 77 cp-cp-cp-hc 23 25 27 28 78 cp-cp-cp-hc 17 27 25 26 79 hc-cp-cp-hc 26 25 27 28 Impropers 1 cp-cp-cp-hc 3 1 11 2 2 cp-cp-cp-c1 1 3 5 4 3 cp-cp-cp-hc 3 5 7 6 4 cp-cp-cp-hc 5 7 9 8 5 cp-cp-cp-hc 7 9 11 10 6 cp-cp-cp-hc 1 11 9 12 7 hc-c2-hc-c1 15 14 16 4 8 cp-cp-cp-hc 19 17 27 18 9 cp-cp-cp-c1 17 19 21 20 10 cp-c1-hc-c2 19 20 29 30 11 cp-cp-cp-hc 19 21 23 22 12 cp-cp-cp-hc 21 23 25 24 13 cp-cp-cp-hc 23 25 27 26 14 cp-cp-cp-hc 17 27 25 28