# 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_unreacted 32 atoms 32 bonds 48 angles 64 dihedrals 16 impropers Coords 1 13.465814590 0.682534277 -1.658940911 2 14.397815704 1.221534133 -1.658940911 3 12.235815048 1.392534137 -1.658940911 4 12.235815048 2.892534256 -1.658940911 5 11.005815506 0.682534277 -1.658940911 6 10.073815346 1.221534133 -1.658940911 7 11.005815506 -0.737465739 -1.658940911 8 10.073815346 -1.276464581 -1.658940911 9 12.235815048 -1.447464824 -1.658940911 10 12.235815048 -2.524465084 -1.658940911 11 13.465814590 -0.737465739 -1.658940911 12 14.397815704 -1.276464581 -1.658940911 13 13.101815224 3.297534943 -1.301940918 14 10.957815170 3.441534996 -2.220940590 15 11.007814407 4.183535576 -2.319940567 16 10.314815521 2.618533611 -2.514940262 17 18.663515091 0.855481565 -1.372127652 18 19.595514297 1.394481659 -1.372127652 19 17.433511734 1.565481424 -1.372127652 20 17.433511734 3.065481663 -1.372127652 21 16.203512192 0.855481565 -1.372127652 22 15.271511078 1.394481659 -1.372127652 23 16.203512192 -0.564518392 -1.372127652 24 15.271511078 -1.103518248 -1.372127652 25 17.433511734 -1.274518251 -1.372127652 26 17.433511734 -2.351518154 -1.372127652 27 18.663515091 -0.564518392 -1.372127652 28 19.595514297 -1.103518248 -1.372127652 29 18.299512863 3.470481873 -1.015127659 30 16.155511856 3.614481926 -1.934127688 31 16.205513000 4.356481552 -2.033127785 32 15.512512207 2.791481972 -2.228127480 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 c=1 21 cp 22 hc 23 cp 24 hc 25 cp 26 hc 27 cp 28 hc 29 hc 30 c= 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-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-c=1 19 20 21 cp-cp 19 21 22 hc-c=1 29 20 23 c=1-c= 20 30 24 cp-hc 21 22 25 cp-cp 21 23 26 cp-hc 23 24 27 cp-cp 23 25 28 cp-hc 25 26 29 cp-cp 25 27 30 cp-hc 27 28 31 hc-c= 31 30 32 hc-c= 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-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-c=1 17 19 20 29 cp-cp-cp 17 19 21 30 cp-cp-c=1 21 19 20 31 cp-c=1-hc 19 20 29 32 cp-c=1-c= 19 20 30 33 hc-c=1-c= 29 20 30 34 cp-cp-hc 19 21 22 35 cp-cp-cp 19 21 23 36 cp-cp-hc 23 21 22 37 cp-cp-hc 21 23 24 38 cp-cp-cp 21 23 25 39 cp-cp-hc 25 23 24 40 cp-cp-hc 23 25 26 41 cp-cp-cp 23 25 27 42 cp-cp-hc 27 25 26 43 cp-cp-cp 17 27 25 44 cp-cp-hc 17 27 28 45 cp-cp-hc 25 27 28 46 hc-c=-c=1 31 30 20 47 hc-c=-c=1 32 30 20 48 hc-c=-hc 31 30 32 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-c=1 18 17 19 20 34 cp-cp-cp-hc 21 19 17 18 35 cp-cp-cp-c=1 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-c=1-hc 17 19 20 29 42 cp-cp-c=1-c= 17 19 20 30 43 cp-cp-c=1-hc 21 19 20 29 44 cp-cp-c=1-c= 21 19 20 30 45 cp-cp-cp-hc 17 19 21 22 46 cp-cp-cp-cp 17 19 21 23 47 hc-cp-cp-c=1 22 21 19 20 48 cp-cp-cp-c=1 23 21 19 20 49 cp-c=1-c=-hc 19 20 30 31 50 cp-c=1-c=-hc 19 20 30 32 51 hc-c=1-c=-hc 29 20 30 31 52 hc-c=1-c=-hc 29 20 30 32 53 cp-cp-cp-hc 19 21 23 24 54 cp-cp-cp-cp 19 21 23 25 55 hc-cp-cp-hc 22 21 23 24 56 cp-cp-cp-hc 25 23 21 22 57 cp-cp-cp-hc 21 23 25 26 58 cp-cp-cp-cp 21 23 25 27 59 hc-cp-cp-hc 24 23 25 26 60 cp-cp-cp-hc 27 25 23 24 61 cp-cp-cp-cp 23 25 27 17 62 cp-cp-cp-hc 23 25 27 28 63 cp-cp-cp-hc 17 27 25 26 64 hc-cp-cp-hc 26 25 27 28 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-c=1 17 19 21 20 11 cp-c=1-hc-c= 19 20 29 30 12 cp-cp-cp-hc 19 21 23 22 13 cp-cp-cp-hc 21 23 25 24 14 cp-cp-cp-hc 23 25 27 26 15 cp-cp-cp-hc 17 27 25 28 16 hc-c=-hc-c=1 31 30 32 20