#LOG        log.lammps
#watermodel=SPC/E

atom_style   full
units        real
dimension     3
boundary      p p p

region       mybox  block 0 41.400800 0 41.400800 -80 231
create_box   6 mybox  bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 

#----------------------------------#creation------------------------------------------

lattice      custom 1 a1 2.4595 0.0 0.0 a2 0.0 4.26 0.0 &
basis        0.0 0.0        0.0 &
basis        0.5 0.16667    0.0 &
basis        0.5 0.5        0.0 &
basis        0.0 0.66667    0.0 &

region        piston_left block  0 41.400800   0 41.400800   -75 -75           units box
create_atoms  1 region piston_left

molecule      H2O  H2O.txt
bond_style    harmonic
bond_coeff    1 450  1.0 
angle_style   harmonic
angle_coeff   1  55   109.47

lattice       fcc 4
region        fluid_left block 2 40 2 40 -70 -20         units box
create_atoms  1 region fluid_left mol H2O 83684  

region        ions block 2 40 2 40 -70 -20              units box 

create_atoms  4 random 10 56455 ions          
create_atoms  5 random 10 15463 ions    

lattice      custom 1 a1 2.4595 0.0 0.0 a2 0.0 4.26 0.0 &
basis        0.0 0.0        0.0 &
basis        0.5 0.16667    0.0 &
basis        0.5 0.5        0.0 &
basis        0.0 0.66667    0.0 &

region        piston_right  block  0 41.400800   0 41.400800  74  74         units box    
create_atoms  6 region piston_right

mass              1  12.0107    # piston_left
mass              2  15.9994    # OT
mass              3  1.008      # HT 
mass              4 22.989771   #Na+
mass              5 35.452999   #Cl- 
mass              6  12.0107    #piston_right 

pair_style	lj/cut/coul/long 12.500

pair_coeff  1 1    0.0565     3.214
pair_coeff  2 2    0.1553     3.166
pair_coeff  3 3    0.0000      0.000
pair_coeff  4 4    0.3526      2.160  
pair_coeff  5 5    0.0128      4.830
pair_coeff  6 6    0.0565      3.214  

kspace_style  pppm 1e-6

group      piston1  type 1
group      O        type 2
group      H        type 3
group      Na       type 4
group      Cl       type 5
group      piston2  type 6

set       group  piston1  charge 0.0
set       group  O        charge -0.8476
set       group  H        charge 0.4238
set       group  Na       charge +1
set       group  Cl       charge  -1
set       group  piston2  charge 0.0

write_data      reverse.data pair ij