# Initialization

units		    real
dimension 	    3
boundary	    p p p
atom_style	    full
pair_style 	    hybrid/overlay born 10.0 lj/cut/coul/cut 9.8 9.8  

# System definition

read_data      CaO.data extra/atom/types 2
group	       CaO type 1 2 
read_data      H2O.data add append
group	       H2O type 3 4 
      
# Simulation settings
 
pair_coeff    1 1  born 0.0806 0.0800 2.3440 483.27068 0.00  
pair_coeff    1 2  born 0.17732 0.1780 2.9935 973.0907 0.00  
pair_coeff    2 2  born 0.276344 0.2630 3.6430 1959.372 0.00  
pair_coeff    3 3  lj/cut/coul/cut 0.15535 3.5533
pair_coeff    * 4  lj/cut/coul/cut 0.00000 0.0000   

# Minimization

thermo		10
dump            mydmp all atom 10  dump.lammpstrj
thermo_style    custom step time temp pe ke etotal enthalpy press vol
minimize	1.0e-4 1.0e-6 1000 10000

# Equilibration
fix           equil_npt all npt temp 300 300 100 iso 1 1 1000
thermo        1000
thermo_style  custom step time temp pe ke etotal enthalpy press vol
log           Eq_npt.log
run           500000
unfix         equil_npt

# Run

fix	      mynvt all nvt temp 300 1000  100
timestep      0.005
thermo	      1000
run           200000