# ----------------- Init Section -----------------

    dimension    3
    boundary     p p p
    units        real
    neighbor 2.0 bin
    neigh_modify delay 1
    atom_style   full
    bond_style   harmonic
    angle_style  harmonic
    pair_style   hybrid/overlay lj/cut/tip4p/long 1 2 1 1 0.1577 10.0 8.5 lj/cut 10.0
    kspace_style pppm/tip4p 0.00001

# ----------------- Atom Definition Section -----------------
    read_restart "restart3.equil"

# ----------------- Settings Section -----------------
    # type 1 = O type 2 = H type 3 = Ag

    pair_coeff 3 3 lj/cut 0.0 0.0
    pair_coeff 2 3 lj/cut 0.0 0.0
    pair_coeff 1 3 lj/cut 1.19223 2.9034 #Ag-O 600K

    pair_coeff 1 1 lj/cut/tip4p/long 0.21084 3.1668
    pair_coeff 1 2 lj/cut/tip4p/long 0.0 0.0
    pair_coeff 2 2 lj/cut/tip4p/long 0.0 0.0

    bond_coeff   1   0.0   0.9572

    angle_coeff  1   0.0    104.52

# ----------------- group define -----------------  

    group water type  1  2
    group wall type 3
    group hydrogen type 2
    group oxygen type 1

# ----------------- Run Section -----------------
    
    compute myT water temp 

    compute Poperatom water pe/atom
    compute Pope water reduce sum c_Poperatom

    fix fShakeWater water shake 0.0001 200 0 b 1 a 1
    fix 1 wall setforce 0 0 0

    # for hydrogen bond
    dump mydump all xyz 100000 dump.xyz
    dump_modify mydump element O H Ag
    dump_modify mydump flush yes
    # for molecules position
    dump mydump2 all custom 100000 dump.lammpstrj id type x y z vx vy vz fx fy fz
    dump_modify mydump2 flush yes
    
   
    #dump mydump all custom 100000 dump.lammpstrj id type x y z vx vy vz fx fy fz
 element xyz
    #dump_modify mydump flush yes
    #dump_modify myelem element O H Ag

    thermo_style    custom step c_myT c_Pope etotal press
    thermo          100000
    thermo_modify   flush yes

    timestep 2
    
    region Efield block INF INF INF INF 4 60 units box

    fix 6 water nvt temp 230.0 230.0 100
    fix 7 all efieldtip4p 0.0 0.0 -0.05 1 2 1 1 0.1577 region Efield
    
    reset_timestep 0 

    restart 1000000 WithoutEfield.res

    run 300000000