# H2O npt

units real
atom_style full
neighbor 2.0 bin
read_data 1000H2O.data
mass 1 15.9994
mass 2 1.008

#lj potentials	
pair_style lj/cut/coul/long 9.0
pair_coeff 1 1 0.1553 3.166  
pair_coeff 2 2 0.0000 0.0000 
pair_coeff 1 2 0.00000 0.0000

#other potentials
bond_style harmonic
bond_coeff 1 450 1.000
angle_style harmonic
angle_coeff 1 55 109.47
kspace_style pppm 1.0e-4
	
#define groups
group H2O type 1 2

#minimize 1.0e-4 1.0e-6 100 1000

velocity H2O create 298.15 4928459

fix 1 H2O shake 0.0001 20 0 b 1 a 1 
fix 2 H2O npt temp 298.15 298.15 100.0 iso 1.0 1.0 1000.0
       
thermo 1000            
thermo_style custom step cpu temp press etotal evdwl pe ke ebond eangle vol
timestep 1
          
dump 1 all custom 1000 dump.charlie id type x y z 
#dump_modify 1 scale no
#dump_modify 1 sort 1
run 5000

#reset_timestep 0

read_dump dump.charlie 1000 x y z

thermo_style custom step cpu temp press etotal evdwl eangle vol density
rerun dump.charlie dump x y z vx vy vz