# TIP4P water model

echo            both
units           real
neigh_modify    delay 2 every 1

atom_style      full
bond_style      harmonic
angle_style     harmonic

read_data       solvate.data
pair_style      lj/cut/tip4p/long 2 1 1 1 0.1250 12 8.5

pair_coeff      1   1   	0.0000   0.0000    	# From manual
pair_coeff      2   2   	0.16275  3.16435 	# From manual
pair_coeff      1   2   	0.0000   0.0000  	# From manual
pair_modify     shift yes

kspace_style    pppm/tip4p 1.0e-4
thermo          10
special_bonds   charmm
minimize        10e-4 10e-8 1000 10000

thermo          100
thermo_style    custom step temp etotal press

#---------------------------------------------Equilibration And Thermalization

variable        T equal 300
fix             1 all nve
fix             2 all langevin $T $T 100 12345 
fix             3 all shake 1e-5 500 0 m 1.0 a 1

velocity        all create $T 12345678 dist uniform rot yes mom yes
timestep        0.1

compute         temp all temp
fix             4 all ave/time 1 50000 50000 c_temp file temp.txt
run             100000
#--------------------------------------------
unfix           1
unfix           2
fix             5 all npt temp $T  $T 100 iso 1  1  1000
run             600000
#--------------------------------------------
unfix           5
fix             6 all nve
run             10000000