# ----------------- Init Section -----------------
units real
atom_style      full
bond_style      harmonic
angle_style     harmonic
dihedral_style  harmonic
improper_style  harmonic
pair_style      lj/cut/coul/long  14.0
special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 1.0 angle yes dihedral yes
boundary p p p
# ----------------- Atom Definition Section -----------------
read_data "system.data"
# ----------------- Settings Section -----------------
include "system.in.settings"
# ----------------- Constraints Section -----------------
group octyl type 21 67 64 20 12
group Na type 36
group Cl type 55
pair_coeff 61 61 0.1533 3.166 9.0 #61=Ow,21=Hw
pair_coeff 21 61 0.0 0.0 9.0
pair_coeff 21 21 0.0 0.0 9.0
bond_coeff 60 0.0 1.0 #60=Ow-Hw
angle_coeff 5 0.0 109.47 #5=Hw-Ow-Hw
group watergroup type 21 61
kspace_style pppm 1.0e-4

# ----------------- Run Section -----------------
#  -- minimize --
thermo 100
neigh_modify every 1 delay 0 check yes
minimize 1.0e-5 1.0e-7 5000 5000
write_data system_after_min.data
timestep 1.0

fix 1 watergroup shake 0.0001 20 0 b 60 a 5
reset_timestep 0
#  -- run at constant pressure (Nose-Hoover)--
#  -- ALTERNATELY, run at constant volume (Nose-Hoover) --
fix   fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
thermo 10
dump dumpnvt all atom 1000 traj_nvt.lammpstraj
run   100000

write_data system_after_nvt.data
reset_timestep 0
unfix fxnvt
undump dumpnvt
fix   fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
dump  dumpnpt all atom 1000 traj_npt.lammpstraj
thermo 1000
run   100000
write_data system_after_npt.data