# 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 # styrene_molecule 16 atoms 16 bonds 24 angles 32 dihedrals 8 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 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 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 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 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 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 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 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