echo            both
units           real
boundary        p p p

timestep        1
atom_style      full

bond_style      harmonic
angle_style     harmonic


read_data       mystruct.data
#read_restart relax_cnt10_l4
	
bond_coeff 1 469.0  0.9572     #H-O


angle_coeff 1  85.0  104.52    #H-O-H


set  type 1 charge 0.5564
set  type 2 charge -1.1128


pair_style lj/cut/tip4p/cut 2 1 1 1 0.1546 12.0
pair_coeff     1  1     0.0     0.0     #H-H
pair_coeff     2  2    0.1852    3.1589    #O-O
pair_coeff     3  3     0.0692    3.39    #C-C

pair_coeff     1  2    0.0     0.0     #H-O
pair_coeff     1  3      0.0     1.695     #H-C
pair_coeff     2  3     0.1132     3.27445     #O-C


neighbor	      2 bin
neigh_modify     delay 0 every 1 check yes

group solvent type 1 2
group cnt type 3

velocity cnt     set 0 0 0 units box
fix NOFORCE1 cnt setforce 0 0 0

min_style cg
minimize 1.0e-4 1.0e-6 100 1000


velocity solvent create 298.0 12345678 dist uniform  #initialize velocities before using fix langevin!??


delete_atoms overlap 2.0 solvent cnt mol yes

fix 1 solvent nve/limit 0.1
fix 2 solvent langevin 298.0 298.0 1000.0 699483


thermo 1000 
thermo_style custom step temp pe ke etotal 
log logequi.txt  


dump 1 all custom 10000 dump1.lammpstrj id type x y z 
run 300000 # 100000
undump 1
reset_timestep 0
#######################################################

unfix 1
unfix 2
fix NVT solvent nvt temp 298.0 298.0 100

thermo 1000 
thermo_style custom step temp pe ke etotal
log logequi2.txt  

dump 2 all custom 10000 dump2.lammpstrj id type x y z 
run 300000 #2ns 100000
undump 2
reset_timestep 0
#######################################################
unfix NVT


fix NPT solvent npt temp 298.0 298.0 1000.0 iso 1.0 1.0 1000.0

thermo 1000 
thermo_style custom step temp pe ke etotal density
log logequi3.txt  

dump 3 all custom 10000 dump3.lammpstrj id type x y z 
run 300000 #0.01ns 100000
undump 3
reset_timestep 0

#######################################################
unfix NPT
fix NVE solvent nve 

thermo 1000 
thermo_style custom step temp pe ke etotal 
log logequi4.txt  

dump 4 all custom 10000 dump4.lammpstrj id type x y z 
run 300000 #0.01ns 100000
undump 4
reset_timestep 0

write_restart relax_cnt10_l4