# merging TFSI anions and PolyBMIM cation

variable          T_beg         equal 300            ### ${T} initial temperature
variable          T_end         equal 300            ### ${T} END temperature
variable          P_beg         equal 1.0            ### ${P_beg} 
variable          P_end         equal 1.0            ### ${P_end} 
variable          TS        	equal 0.1            ### ${TS} timestep
variable          Tdamp     	equal 100*${TS}      ### ${Tdamp} Tdamp
variable          Pdamp     	equal 1000*${TS}     ### ${Pdamp} Tdamp
variable          nmstep     	equal 500000         ### ${nmstep} Tdamp

# global model settings

units real
atom_style full
boundary p p p  
dimension 3    
neighbor 2.0 bin # default 2.0
neigh_modify   every 1 delay 0 check yes page 200000 one 20000 
timestep  ${TS}

# ---------------- Force fields style-----------------

pair_style lj/cut/coul/long 12
bond_style harmonic
special_bonds    lj/coul 0.0 0.0 0.5 
angle_style harmonic
dihedral_style opls
improper_style cvff
pair_modify shift yes mix geometric

read_data TFSI.data        extra/atom/types 22 &
                                extra/bond/types 22 &
                                extra/angle/types 42 &
                                extra/dihedral/types 51 &
                                extra/improper/types 5 &
                                extra/special/per/atom 4 &
                                extra/bond/per/atom 4 &
                                extra/angle/per/atom 10 &
                                extra/dihedral/per/atom 20 &
                                extra/improper/per/atom 20 &
                                
replicate   5 2 1
change_box  all  x final  -30 30 units box
change_box  all  y final  -30 30 units box
change_box  all  z final  -30 30 units box

kspace_style pppm 0.0001  

read_data PolyBMIM.data   add append  &
                                offset 5 4 7 4 0

group TFSI     type  1:5:1
group PolyBMIM type  6:27:1


set type 1   charge   -0.66  
set type 2   charge   1.02  
set type 3   charge   -0.53  
set type 4   charge   0.35  
set type 5   charge   -0.16  
set type 6   charge -0.286559     
set type 7   charge -0.191281     
set type 8   charge 0.198717     
set type 9   charge 0.276722     
set type 10  charge 0.200553     
set type 11  charge -0.08164     
set type 12  charge -0.203382     
set type 13  charge 0.083055     
set type 14  charge 0.215218     
set type 15  charge -0.165764     
set type 16  charge 0.23804     
set type 17  charge -0.071916    
set type 18  charge 0.244756     
set type 19  charge 0.103288    
set type 20  charge -0.112314     
set type 21  charge 0.06337     
set type 22  charge 0.058799     
set type 23  charge 0.032434     
set type 24  charge -0.168031    
set type 25  charge 0.056042    
set type 26  charge 0.066239     
set type 27  charge -0.1432795    

write_data  test.data

displace_atoms  TFSI  move  -20  30   -10  units box
displace_atoms  PolyBMIM  move  10 0 -10  units  box


# minimize

thermo		10
thermo_style  custom step temp pe ke etotal density press vol fmax
min_style sd
minimize 1.0e-30 1.0e-30 5000 100000
write_data initial.data


velocity 			all create ${T_beg} 12345 rot yes dist gaussian

thermo				10
thermo_style  custom step temp pe ke etotal density press vol lx fmax

dump				trj all custom 100 polybmimtfsi_relax.lammpstrj id type mol x y z vx vy vz
dump_modify			trj sort id

# nvt equilibration

fix          1 all nvt temp ${T_beg} ${T_end} 100.0
run          500000
unfix        1

# npt equilibration

fix	     2 all npt temp ${T_beg} ${T_end} 100.0 iso 1.0 1.0 1000.0
run          50000


write_coeff    polybmimtfsi.params
write_data     polybmimtfsi.data  nocoeff
write_data     polybmimtfsi_withcoeff.data