# LAMMPS Input 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

# inserting styrene molecules around a periodic CNT

units real

boundary p p p

atom_style full

kspace_style pppm 1.0e-5

pair_style lj/class2/coul/long 8.5

angle_style class2

bond_style class2

dihedral_style class2

improper_style class2

pair_modify tail yes mix sixthpower

special_bonds lj/coul 0 0 1

read_data CNT.data extra/special/per/atom 20

group CNT type cp

molecule styrene styrene.mol

create_atoms 0 random 200 8305 NULL overlap 2.75 &

maxtry 500 mol styrene 7687

minimize 1.0e-4 1.0e-6 100 1000

reset_timestep 0

velocity all create 530 9845 dist gaussian rot yes

fix mynvt all nvt temp 530 530 100

fix mydef all deform 1 y erate -0.0001 z erate -0.0001

variable rho equal density

fix myhal all halt 10 v_rho > 0.9 error continue

thermo 200

thermo_style custom step temp pe etotal press density

run 9000

unfix mydef

unfix myhal

reset_timestep 0

fix myrec CNT recenter NULL 0 0 units box shift all

dump viz all image 1000 myimage-*.ppm &

type type shiny 0.1 box no 0.01 size 1000 1000 &

view 90 0 zoom 1.8 fsaa yes bond atom 0.5

dump_modify viz backcolor white &

acolor cp gray acolor c=1 gray &

acolor c= gray acolor c1 deeppink &

acolor c2 deeppink acolor c3 deeppink &

adiam cp 0.3 adiam c=1 0.3 &

adiam c= 0.3 adiam c1 0.3 &

adiam c2 0.3 adiam c3 0.3 &

acolor hc white adiam hc 0.15

run 10000

write_data mixing.data