# LAMMPS input file (License CC BY 4.0)

# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer

# The DOI will be added upon publication

# Find more on GitHub: https://github.com/lammpstutorials

kspace_style pppm 1e-5

read_restart water.restart

molecule pegmol peg.mol

create_atoms 0 single 0 0 0 mol pegmol 454756

group PEG type C CPos H HC OAlc OE

delete_atoms overlap 2.0 H2O PEG mol yes

dump viz all image 250 myimage-*.ppm type &

type shiny 0.1 box no 0.01 &

view 0 90 zoom 3 fsaa yes bond atom 0.8 size 1000 500

dump_modify viz backcolor white &

acolor OW red acolor HW white &

acolor OE darkred acolor OAlc darkred &

acolor C gray acolor CPos gray &

acolor H white acolor HC white &

adiam OW 0.2 adiam HW 0.2 &

adiam C 2.8 adiam CPos 2.8 adiam OAlc 2.6 &

adiam H 1.4 adiam HC 1.4 adiam OE 2.6

fix mynpt all npt temp 300 300 100 x 1 1 1000

fix myrct PEG recenter 0 0 0 shift all

timestep 1.0

thermo 500

run 10000

write_restart merge.restart

# write_data merge.data # uncomment to write a .data file as well