# 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