# LAMMPS input file
variable        temp index 298.15
variable        lbox index 26
# ------------- Initializatiion 
units real
atom_style      full
bond_style      harmonic
angle_style     harmonic
dihedral_style   opls
improper_style   harmonic
pair_style      lj/cut/coul/long 12
kspace_style    pppm 1.0e-4
# ------------- read data
read_data "system.data"
include "system.in.settings"
include "system.in.charges"
# ------------- Minimization
neighbor        3 bin
neigh_modify    every 1 delay 0 check yes
group watergroup type 909 910
velocity       	all create ${temp} 12345  
timestep        1
thermo          1000
thermo_style    custom step temp press pe ke etotal atoms lx ly lz vol density
minimize        1.0e-10 1.0e-10 1000 100000
reset_timestep  0
write_data      min.data
fix 0 watergroup shake 0.0001 20 0 b 1 a 1

fix             1 all nvt temp ${temp} ${temp} 100  drag 2 
run             500000
unfix 1
reset_timestep  0


fix             1 all npt temp ${temp} ${temp} 100 iso 1 1 1000 drag 2 
run             500000
unfix 1
reset_timestep  0
write_data      Equal.data
# ------------- dump
fix             1 all nvt temp ${temp} ${temp} 100  drag 2 
dump            11 all custom 500 dump.lammpstrj id type mol x y z 
dump            22 all dcd 500 wrap.dcd
dump            33 all dcd 500 unwrap.dcd
dump_modify     33 unwrap yes
run             1000000
write_data      final.data