units              real
atom_style         full
dimension          3
newton             on
boundary           p p p 

bond_style         harmonic
angle_style        harmonic
dihedral_style     opls
improper_style     cvff
pair_style         lj/cut/tip4p/long 19 20 17 27 0.1546 12.0
pair_modify        shift yes mix geometric
kspace_style       pppm/tip4p 3.0e-5
special_bonds      lj 0.0 0.0 0.5

read_data          polymer_water.lmps

group H2O type     19 20

# Settings
dielectric         1.0
neighbor           2.0 bin
neigh_modify       delay 0 every 1 check yes page 10000000 one 10000
timestep           0.2
run_style          verlet

#min_style          sd
#minimize           10e-7 10e-7 10000 100000

dump               1 all custom 1000 compress.lammpstrj id type xu yu zu vx vy vz ix iy iz
thermo_style       custom step vol temp press pe etotal evdwl ecoul ebond eangle edihed eimp
thermo             1000

fix                myshk H2O shake 1.0e-4 200 0 t 19 20 b 17 a 27

fix                1 all nvt temp 1000 1000 100
velocity           all create 1000 5844424
run                50001
unfix              1

fix                1 all nvt temp 300 300 100
velocity           all scale 300
run                50002
unfix              1

fix                1 all npt temp 300 300 100 iso 2500 2500 100
velocity           all scale 300
run                50003
unfix              1

# fix                1 all nvt temp 1000 1000 100
# velocity           all scale 1000
# run                50004
# unfix              1

# fix                1 all nvt temp 300 300 100
# velocity           all scale 300
# run                100005
# unfix              1

# fix                1 all npt temp 300 300 100 iso 30000 30000 100
# velocity           all scale 300
# run                50006
# unfix              1

unfix              myshk

# Output
write_data         polymer_water_md.lmps