#continued run
dimension 	3
units		real	
atom_style	full

#intramolecular
bond_style      harmonic
angle_style     harmonic
dihedral_style  opls
improper_style  cvff 

read_data       conf-cf-orc.txt 	
#read_restart	old_config_2.dat

variable Ne equal 500000
variable Np equal 2000000

group 		all type 1 2 3 4 5 6 7 8 9 10 11 
group		cf type 1 2 #all the atom types in the chloroform solvent	   
group		orc type 3 4 #all the atom types in the wall
group		orc1 type 3  #all the atom types in the repulsive wall
group		orc2 type 4 #all the atom types in the attractive wall
group		A8 type 1 
group		solidfix id 6027
group		immobile union orc solidfix
group		solid type 5 6 7 8 9 10 11 #all the atom types in the solid  
group		rem subtract all orc 

neighbor        2.0 bin 
neigh_modify	check yes exclude group orc orc  # there are no interactions with in the wall atoms	


pair_style      hybrid lj/cut/coul/long 12.0 12.0 born 35.0
#nitromethane
pair_coeff      1 1 lj/cut/coul/long 0.08 3.80
pair_coeff      1 2 lj/cut/coul/long 0.154919 3.63125
pair_coeff      2 2 lj/cut/coul/long 0.30 3.47

pair_coeff      1 3 born 1.0 1.0 26.7745966692 0 0
pair_coeff      2 3 lj/cut/coul/long 0.0 0.0
pair_coeff      3 3 lj/cut/coul/long 0.0 0.0

pair_coeff      1 4 born -1.05 1.4 26.7745966692  0 0
pair_coeff      2 4 lj/cut/coul/long 0.0 0.0
pair_coeff      3 4 lj/cut/coul/long 0.0 0.0
pair_coeff      4 4 lj/cut/coul/long 0.0 0.0


pair_coeff      1 5 lj/cut/coul/long 0.116619038	3.415552664
pair_coeff      2 5 lj/cut/coul/long 0.225831796	3.263878061
pair_coeff      3 5 lj/cut/coul/long 0.0 0.0
pair_coeff      4 5 lj/cut/coul/long 0.0 0.0
pair_coeff      5 5 lj/cut/coul/long 0.17 3.07

pair_coeff      1 6 lj/cut/coul/long 0.074833148	3.672873534
pair_coeff      2 6 lj/cut/coul/long 0.144913767	3.509772072
pair_coeff      3 6 lj/cut/coul/long 0.0 0.0
pair_coeff      4 6 lj/cut/coul/long 0.0 0.0
pair_coeff      5 6 lj/cut/coul/long 0.109087121	3.301287628
pair_coeff      6 6 lj/cut/coul/long 0.07 3.55

pair_coeff      1 7 lj/cut/coul/long 0.072663608	3.646916506
pair_coeff      2 7 lj/cut/coul/long 0.140712473	3.484967719
pair_coeff      3 7 lj/cut/coul/long 0.0 0.0
pair_coeff      4 7 lj/cut/coul/long 0.0 0.0
pair_coeff      5 7 lj/cut/coul/long 0.105924501	3.277956681
pair_coeff      6 7 lj/cut/coul/long 0.067970582	3.524911346
pair_coeff      7 7 lj/cut/coul/long 0.066 3.5

pair_coeff      1 8 lj/cut/coul/long 0.0 0.0
pair_coeff      2 8 lj/cut/coul/long 0.0 0.0
pair_coeff      3 8 lj/cut/coul/long 0.0 0.0
pair_coeff      4 8 lj/cut/coul/long 0.0 0.0
pair_coeff      5 8 lj/cut/coul/long 0.0 0.0
pair_coeff      6 8 lj/cut/coul/long 0.0 0.0
pair_coeff      7 8 lj/cut/coul/long 0.0 0.0
pair_coeff      8 8 lj/cut/coul/long 0.0 0.0

pair_coeff      1 9 lj/cut/coul/long 0.048989795	3.032490725
pair_coeff      2 9 lj/cut/coul/long 0.09486833	2.897826772
pair_coeff      3 9 lj/cut/coul/long 0.0 0.0
pair_coeff      4 9 lj/cut/coul/long 0.0 0.0
pair_coeff      5 9 lj/cut/coul/long 0.071414284	2.725692573
pair_coeff      6 9 lj/cut/coul/long 0.045825757	2.931040771
pair_coeff      7 9 lj/cut/coul/long 0.044497191	2.910326442
pair_coeff      8 9 lj/cut/coul/long 0.0 0.0
pair_coeff      9 9 lj/cut/coul/long 0.03 2.42

pair_coeff      1 10 lj/cut/coul/long 0.048989795	3.082207001
pair_coeff      2 10 lj/cut/coul/long 0.09486833	2.945335295
pair_coeff      3 10 lj/cut/coul/long 0.0 0.0
pair_coeff      4 10 lj/cut/coul/long 0.0 0.0
pair_coeff      5 10 lj/cut/coul/long 0.071414284	2.770379035
pair_coeff      6 10 lj/cut/coul/long 0.045825757	2.979093822
pair_coeff      7 10 lj/cut/coul/long 0.044497191	2.958039892
pair_coeff      8 10 lj/cut/coul/long 0.0 0.0
pair_coeff      9 10 lj/cut/coul/long 0.03	2.459674775
pair_coeff      10 10 lj/cut/coul/long 0.03 2.50

pair_coeff      1 11 lj/cut/coul/long 0.074833148	3.672873534
pair_coeff      2 11 lj/cut/coul/long 0.144913767	3.509772072
pair_coeff      3 11 lj/cut/coul/long 0.0 0.0
pair_coeff      4 11 lj/cut/coul/long 0.0 0.0
pair_coeff      5 11 lj/cut/coul/long 0.109087121	3.301287628
pair_coeff      6 11 lj/cut/coul/long 0.07	3.55
pair_coeff      7 11 lj/cut/coul/long 0.067970582	3.524911346
pair_coeff      8 11 lj/cut/coul/long 0.0 0.0
pair_coeff      9 11 lj/cut/coul/long 0.045825757	2.931040771
pair_coeff      10 11 lj/cut/coul/long 0.045825757	2.979093822
pair_coeff      11 11 lj/cut/coul/long 0.07 3.55

kspace_style	pppm 1.0e-5
pair_modify 	shift yes 

special_bonds   lj/coul 0.0 0.0 0.5  

#minimize 1.0e-4 1.0e-6 100 1000
velocity        rem create 215 16271 dist gaussian mom yes rot yes 

fix             11 orc rigid single force * off off off torque * off off off # to remove contribution in the virial
fix             1 rem npt temp 215 215 100 x 1 1 800 dilate rem  # rescaling only fluid and solid atoms not the wall
fix		2 orc setforce 0.0 0.0 0.0        # to keep the wall stationary 
fix		22 solid recenter INIT INIT INIT  # keep the com of solid fixed 

restart         10000 old_config_1.dat old_config_2.dat 

compute         born all pair born
compute         born1 A8 group/group orc1 pair yes
compute         born2 A8 group/group orc2 pair yes

thermo          100
thermo_style    custom step temp pe density evdwl c_born lx ly lz c_born1 c_born2

#dump           1 all atom 100 test.atom
timestep        1.0
run_style      respa 3 2 2  bond 1 dihedral 2 pair 3
run             ${Ne}
reset_timestep  0

compute         cf A8 chunk/atom bin/1d x center 0.5 nchunk every
fix             4 A8 ave/chunk 1 ${Np} ${Np} cf density/number ave running file density.txt

fix            5 orc1 ave/time 1 ${Np} ${Np} c_born1 file 12.txt
fix            55 orc1 ave/time 1 400000 400000 c_born1 file 122.txt
fix            6 orc2 ave/time 1 ${Np} ${Np} c_born2 file 13.txt
fix            66 orc2 ave/time 1 400000 400000 c_born2 file 133.txt

##dump           1 all atom 100 test.atom

timestep        1.0
run_style      respa 3 2 2  bond 1 dihedral 2 pair 3
run            ${Np}