#-----BLOCK DEFINITION-----#


units		real
boundary	p p f
atom_style	full
pair_style lj/cut/coul/long 10 15
pair_modify mix geometric
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
kspace_style pppm 1e-5
kspace_modify slab 3.0



read_data	"salt-coating-chargedbottm.txt"


include "para.txt"


log log.saltsolution_pmma_chargedb.txt


#--------------------MINIMIZATION----------------------------#

group S type 8 18 21 25 #nacl-solution
group NS type 1 2 3 4 5 6 7 9 10 11 12 13 14 15 16 17 19 20 22 23 24 26 27 28 29 30 31
group A type 1 2 3 4 5 7 9 14 15 16 22 23 8 18 21 25 17 24 6 #pmma+nacl+Ad+CAa
group B type 10 11 12 13 19 20 26 27 28 29 30 31 #cleaved+CAa
group P type 1 2 3 4 5 7 9 14 15 16 22 23 #pmma 
group W type 18 25 17 24 #water
group WS type 18 25 #watersalt



fix wall all wall/harmonic zhi EDGE 1000 0 10 units box pbc yes

fix mini NS setforce 0 0 0


thermo 1000
thermo_style custom step pe

minimize	1e-9 1e-9 100000 100000
                              
unfix mini




neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes


#equilibration

velocity all create 300 123456 dist gaussian

fix shake WS shake 0.0001 20 0 b 18 a 34
fix 1 S nvt temp 300 300 100


run 1000000 



unfix 1
unfix shake




#minimization


fix mini B setforce 0 0 0


thermo 1000
thermo_style custom step pe



minimize	1e-9 1e-9 100000 100000

                              


unfix mini




#equilibration


velocity all create 300 123456 dist gaussian 

timestep 1
reset_timestep 0




fix shake W shake 0.0001 20 0 b 18 17 a 34 33
fix 1 A nvt temp 300 300 100

dump 2 all dcd 10000 dump_nvt2.dcd
dump_modify 2 unwrap yes



thermo 10000
thermo_style custom step time temp pe ke etotal press 


restart 4000000 nvt.restart
restart 6000000 nvt2.restart

run 8000000



unfix 1
undump 2