# Created by charmm2lammps v1.6.2 on Fri Jun  3 14:07:02 MDT 2005

units           real
dimension       3
atom_style      full
boundary        p p p
restart                 250000 restart1 restart2
#read_restart            restart2  
read_data      mix.data
         
pair_style   lj/cut/tip4p/long  2 1 1 1 0.1250 8 12 
                                        
pair_coeff      1 1 0.0000   0.0000  #HW
pair_coeff      2 2 0.16275  3.16435  #OW
pair_modify      tail yes mix arithmetic
bond_style      harmonic
bond_coeff      1 19.5  0.9572  

angle_style     harmonic
angle_coeff     1 50.00  104.52 #HOW   OW   HOW
neighbor        1.0 bin
neigh_modify    delay 0 every 1 check yes
kspace_style    pppm/tip4p 1.0e-4
kspace_modify   mesh 2 2 2
neighbor        0.25 bin
neigh_modify    delay 0 every 1 check yes
group            water type 1 2

compute          temp_water all temp
compute          1p all stress/atom
compute          2p all pressure temp_water
compute_modify   temp_water dynamic yes
compute_modify   2p dynamic yes
compute          55 all pe


#fix              2 all shake 0.0001 10 0 m 15.999400
fix               2 all shake 0.000001 500 0 m 15.999400 a 1

timestep          1.0
run_style         respa 2 2 bond 1 angle 1

velocity         water create 220.0 35281345 rot yes dist gaussian

fix              8 all npt temp 220 220 100 iso 1.0 1.0 1000 pchain 2 tchain 2 drag 1
fix_modify       8 temp temp_water press 2p 
thermo           500
thermo_style     custom step cpu pe ke temp press   
thermo_modify    norm yes  
#timestep         1.0


variable	      etot equal etotal
fix             etotal all print 100 "${etot}"  file etotal.txt screen no
variable	      vol equal vol
variable        mass  equal mass(water)/6.0221367e+23
variable              density  equal v_mass/v_vol/1.0e-24
fix             density water print 100 "${density}"  file density.txt screen no
fix             volume all print 100 "${vol}"  file volume.txt screen no
variable 	     p equal press
fix             pressure all print 100 "${p}"  file pressure.txt screen no
compute                 msd2 all msd com yes
fix            msd2 all ave/time 100 100 10000 c_msd2[4] file msddumpfile2.txt
#restart         10 1ac7.restart1 1ac7.restart2
dump             2 all xyz 500 dump.water.xyz
dump_modify      2 element H1 O2
dump             5 all custom 100 dump.water.lammpstrj id type x y z
run             20000000