# 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 # chain_plus_styrene_unreacted 46 atoms 47 bonds 75 angles 105 dihedrals 21 impropers Coords 1 24.130699158 1.043900013 -1.309299946 2 25.062700272 1.582900047 -1.309299946 3 22.900699615 1.753900051 -1.309299946 4 22.900699615 3.253900051 -1.309299946 5 21.670700073 1.043900013 -1.309299946 6 20.738700867 1.582900047 -1.309299946 7 21.670700073 -0.376100004 -1.309299946 8 20.738700867 -0.915099978 -1.309299946 9 22.900699615 -1.086099982 -1.309299946 10 22.900699615 -2.163100004 -1.309299946 11 24.130699158 -0.376100004 -1.309299946 12 25.062700272 -0.915099978 -1.309299946 13 23.766700745 3.658900023 -0.952300012 14 21.622699738 3.802900076 -1.871299982 15 21.672700882 4.544899940 -1.970299959 16 20.979700088 2.979899883 -2.165299892 17 13.465800285 0.682500005 -1.658900022 18 14.397800446 1.221500039 -1.658900022 19 12.235799789 1.392500043 -1.658900022 20 12.235799789 2.892499924 -1.658900022 21 11.005800247 0.682500005 -1.658900022 22 10.073800087 1.221500039 -1.658900022 23 11.005800247 -0.737500012 -1.658900022 24 10.073800087 -1.276499987 -1.658900022 25 12.235799789 -1.447499990 -1.658900022 26 12.235799789 -2.524499893 -1.658900022 27 13.465800285 -0.737500012 -1.658900022 28 14.397800446 -1.276499987 -1.658900022 29 13.101799965 3.297499895 -1.301900029 30 10.957799911 3.441499949 -2.220900059 31 18.663499832 0.855499983 -1.372099996 32 19.595500946 1.394500017 -1.372099996 33 17.433500290 1.565500021 -1.372099996 34 17.433500290 3.065500021 -1.372099996 35 16.203500748 0.855499983 -1.372099996 36 15.271499634 1.394500017 -1.372099996 37 16.203500748 -0.564499974 -1.372099996 38 15.271499634 -1.103500009 -1.372099996 39 17.433500290 -1.274500012 -1.372099996 40 17.433500290 -2.351500034 -1.372099996 41 18.663499832 -0.564499974 -1.372099996 42 19.595500946 -1.103500009 -1.372099996 43 18.299499512 3.470499992 -1.015100002 44 16.155500412 3.614500046 -1.934100032 45 16.205499649 4.356500149 -2.033099890 46 15.512499809 2.791500092 -2.228100061 Types 1 cp 2 hc 3 cp 4 c=1 5 cp 6 hc 7 cp 8 hc 9 cp 10 hc 11 cp 12 hc 13 hc 14 c= 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 cp 32 hc 33 cp 34 c1 35 cp 36 hc 37 cp 38 hc 39 cp 40 hc 41 cp 42 hc 43 hc 44 c2 45 hc 46 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 -0.129000 32 0.123700 33 0.026600 34 -0.018200 35 -0.129000 36 0.123700 37 -0.173400 38 0.140300 39 -0.113400 40 0.128800 41 -0.173400 42 0.140300 43 0.051800 44 -0.069600 45 0.035400 46 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 33 1 34 1 35 1 36 1 37 1 38 1 39 1 40 1 41 1 42 1 43 1 44 1 45 1 46 1 Bonds 1 cp-hc 1 2 2 cp-cp 1 3 3 cp-cp 1 11 4 cp-c=1 3 4 5 cp-cp 3 5 6 hc-c=1 13 4 7 c=1-c= 4 14 8 cp-hc 5 6 9 cp-cp 5 7 10 cp-hc 7 8 11 cp-cp 7 9 12 cp-hc 9 10 13 cp-cp 9 11 14 cp-hc 11 12 15 hc-c= 15 14 16 hc-c= 16 14 17 cp-hc 17 18 18 cp-cp 17 19 19 cp-cp 17 27 20 cp-c1 19 20 21 cp-cp 19 21 22 hc-c1 29 20 23 c1-c2 20 30 24 c1-c2 20 44 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 cp-hc 31 32 33 cp-cp 31 33 34 cp-cp 31 41 35 cp-c1 33 34 36 cp-cp 33 35 37 hc-c1 43 34 38 c1-c2 34 44 39 cp-hc 35 36 40 cp-cp 35 37 41 cp-hc 37 38 42 cp-cp 37 39 43 cp-hc 39 40 44 cp-cp 39 41 45 cp-hc 41 42 46 hc-c2 45 44 47 hc-c2 46 44 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-c=1 1 3 4 5 cp-cp-cp 1 3 5 6 cp-cp-c=1 5 3 4 7 cp-c=1-hc 3 4 13 8 cp-c=1-c= 3 4 14 9 hc-c=1-c= 13 4 14 10 cp-cp-hc 3 5 6 11 cp-cp-cp 3 5 7 12 cp-cp-hc 7 5 6 13 cp-cp-hc 5 7 8 14 cp-cp-cp 5 7 9 15 cp-cp-hc 9 7 8 16 cp-cp-hc 7 9 10 17 cp-cp-cp 7 9 11 18 cp-cp-hc 11 9 10 19 cp-cp-cp 1 11 9 20 cp-cp-hc 1 11 12 21 cp-cp-hc 9 11 12 22 hc-c=-c=1 15 14 4 23 hc-c=-c=1 16 14 4 24 hc-c=-hc 15 14 16 25 cp-cp-hc 19 17 18 26 cp-cp-hc 27 17 18 27 cp-cp-cp 19 17 27 28 cp-cp-c1 17 19 20 29 cp-cp-cp 17 19 21 30 cp-cp-c1 21 19 20 31 cp-c1-hc 19 20 29 32 cp-c1-c2 19 20 30 33 cp-c1-c2 19 20 44 34 hc-c1-c2 29 20 30 35 hc-c1-c2 29 20 44 36 c2-c1-c2 30 20 44 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 cp-cp-hc 33 31 32 50 cp-cp-hc 41 31 32 51 cp-cp-cp 33 31 41 52 cp-cp-c1 31 33 34 53 cp-cp-cp 31 33 35 54 cp-cp-c1 35 33 34 55 cp-c1-hc 33 34 43 56 cp-c1-c2 33 34 44 57 hc-c1-c2 43 34 44 58 cp-cp-hc 33 35 36 59 cp-cp-cp 33 35 37 60 cp-cp-hc 37 35 36 61 cp-cp-hc 35 37 38 62 cp-cp-cp 35 37 39 63 cp-cp-hc 39 37 38 64 cp-cp-hc 37 39 40 65 cp-cp-cp 37 39 41 66 cp-cp-hc 41 39 40 67 cp-cp-cp 31 41 39 68 cp-cp-hc 31 41 42 69 cp-cp-hc 39 41 42 70 c1-c2-c1 20 44 34 71 hc-c2-c1 45 44 20 72 hc-c2-c1 46 44 20 73 hc-c2-c1 45 44 34 74 hc-c2-c1 46 44 34 75 hc-c2-hc 45 44 46 Dihedrals 1 hc-cp-cp-c=1 2 1 3 4 2 cp-cp-cp-hc 5 3 1 2 3 cp-cp-cp-c=1 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-c=1-hc 1 3 4 13 10 cp-cp-c=1-c= 1 3 4 14 11 cp-cp-c=1-hc 5 3 4 13 12 cp-cp-c=1-c= 5 3 4 14 13 cp-cp-cp-hc 1 3 5 6 14 cp-cp-cp-cp 1 3 5 7 15 hc-cp-cp-c=1 6 5 3 4 16 cp-cp-cp-c=1 7 5 3 4 17 cp-c=1-c=-hc 3 4 14 15 18 cp-c=1-c=-hc 3 4 14 16 19 hc-c=1-c=-hc 13 4 14 15 20 hc-c=1-c=-hc 13 4 14 16 21 cp-cp-cp-hc 3 5 7 8 22 cp-cp-cp-cp 3 5 7 9 23 hc-cp-cp-hc 6 5 7 8 24 cp-cp-cp-hc 9 7 5 6 25 cp-cp-cp-hc 5 7 9 10 26 cp-cp-cp-cp 5 7 9 11 27 hc-cp-cp-hc 8 7 9 10 28 cp-cp-cp-hc 11 9 7 8 29 cp-cp-cp-cp 7 9 11 1 30 cp-cp-cp-hc 7 9 11 12 31 cp-cp-cp-hc 1 11 9 10 32 hc-cp-cp-hc 10 9 11 12 33 hc-cp-cp-c1 18 17 19 20 34 cp-cp-cp-hc 21 19 17 18 35 cp-cp-cp-c1 27 17 19 20 36 cp-cp-cp-cp 27 17 19 21 37 cp-cp-cp-hc 25 27 17 18 38 hc-cp-cp-hc 18 17 27 28 39 cp-cp-cp-cp 19 17 27 25 40 cp-cp-cp-hc 19 17 27 28 41 cp-cp-c1-hc 17 19 20 29 42 cp-cp-c1-c2 17 19 20 30 43 cp-cp-c1-c2 17 19 20 44 44 cp-cp-c1-hc 21 19 20 29 45 cp-cp-c1-c2 21 19 20 30 46 cp-cp-c1-c2 21 19 20 44 47 cp-cp-cp-hc 17 19 21 22 48 cp-cp-cp-cp 17 19 21 23 49 hc-cp-cp-c1 22 21 19 20 50 cp-cp-cp-c1 23 21 19 20 51 cp-c1-c2-c1 19 20 44 34 52 cp-c1-c2-hc 19 20 44 45 53 cp-c1-c2-hc 19 20 44 46 54 hc-c1-c2-c1 29 20 44 34 55 hc-c1-c2-hc 29 20 44 45 56 hc-c1-c2-hc 29 20 44 46 57 c2-c1-c2-c1 30 20 44 34 58 c2-c1-c2-hc 30 20 44 45 59 c2-c1-c2-hc 30 20 44 46 60 cp-cp-cp-hc 19 21 23 24 61 cp-cp-cp-cp 19 21 23 25 62 hc-cp-cp-hc 22 21 23 24 63 cp-cp-cp-hc 25 23 21 22 64 cp-cp-cp-hc 21 23 25 26 65 cp-cp-cp-cp 21 23 25 27 66 hc-cp-cp-hc 24 23 25 26 67 cp-cp-cp-hc 27 25 23 24 68 cp-cp-cp-cp 23 25 27 17 69 cp-cp-cp-hc 23 25 27 28 70 cp-cp-cp-hc 17 27 25 26 71 hc-cp-cp-hc 26 25 27 28 72 hc-cp-cp-c1 32 31 33 34 73 cp-cp-cp-hc 35 33 31 32 74 cp-cp-cp-c1 41 31 33 34 75 cp-cp-cp-cp 41 31 33 35 76 cp-cp-cp-hc 39 41 31 32 77 hc-cp-cp-hc 32 31 41 42 78 cp-cp-cp-cp 33 31 41 39 79 cp-cp-cp-hc 33 31 41 42 80 cp-cp-c1-hc 31 33 34 43 81 cp-cp-c1-c2 31 33 34 44 82 cp-cp-c1-hc 35 33 34 43 83 cp-cp-c1-c2 35 33 34 44 84 cp-cp-cp-hc 31 33 35 36 85 cp-cp-cp-cp 31 33 35 37 86 hc-cp-cp-c1 36 35 33 34 87 cp-cp-cp-c1 37 35 33 34 88 cp-c1-c2-c1 33 34 44 20 89 cp-c1-c2-hc 33 34 44 45 90 cp-c1-c2-hc 33 34 44 46 91 hc-c1-c2-c1 43 34 44 20 92 hc-c1-c2-hc 43 34 44 45 93 hc-c1-c2-hc 43 34 44 46 94 cp-cp-cp-hc 33 35 37 38 95 cp-cp-cp-cp 33 35 37 39 96 hc-cp-cp-hc 36 35 37 38 97 cp-cp-cp-hc 39 37 35 36 98 cp-cp-cp-hc 35 37 39 40 99 cp-cp-cp-cp 35 37 39 41 100 hc-cp-cp-hc 38 37 39 40 101 cp-cp-cp-hc 41 39 37 38 102 cp-cp-cp-cp 37 39 41 31 103 cp-cp-cp-hc 37 39 41 42 104 cp-cp-cp-hc 31 41 39 40 105 hc-cp-cp-hc 40 39 41 42 Impropers 1 cp-cp-cp-hc 3 1 11 2 2 cp-cp-cp-c=1 1 3 5 4 3 cp-c=1-hc-c= 3 4 13 14 4 cp-cp-cp-hc 3 5 7 6 5 cp-cp-cp-hc 5 7 9 8 6 cp-cp-cp-hc 7 9 11 10 7 cp-cp-cp-hc 1 11 9 12 8 hc-c=-hc-c=1 15 14 16 4 9 cp-cp-cp-hc 19 17 27 18 10 cp-cp-cp-c1 17 19 21 20 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 15 cp-cp-cp-hc 33 31 41 32 16 cp-cp-cp-c1 31 33 35 34 17 cp-c1-hc-c2 33 34 43 44 18 cp-cp-cp-hc 33 35 37 36 19 cp-cp-cp-hc 35 37 39 38 20 cp-cp-cp-hc 37 39 41 40 21 cp-cp-cp-hc 31 41 39 42