units real
boundary p p f # slab calculation
atom_style full
read_data  ele.data
log             mix.txt



bond_style      harmonic
bond_coeff     1 200  2.707601     # 1-3
bond_coeff     2 200 3.8212971

angle_style       harmonic
angle_coeff        1 200 142 
pair_style        lj/cut/coul/long 16
pair_coeff         1  1 0.08604 3.41
pair_coeff         2  2 0.43737 5.04
pair_coeff         3  3 0.61184 4.38
pair_coeff         4  4 1.125 5.06
pair_coeff         5  5  0.05497 3.37
pair_coeff         6  6 0.05497 3.37

pair_modify     shift yes mix arithmetic
kspace_style pppm/electrode 1e-7
kspace_modify slab 3.0

min_style       cg
minimize         1.0e-4 1.0e-6 100 10000
#kspace_style pppm/electrode 1e-7
#kspace_modify slab 3.A



##variable zpos atom "z > 0"
#group zpos variable zpos
#group ele type 5
#group top intersect ele zpos
#group bot subtract ele top

group electrode type 5 6
group bmi type 1 2 3
group electrolyte type 1 2 3 4
velocity electrode set 0.0 0.0 0.0
velocity electrolyte create 300 120390

fix nvt electrolyte nvt temp 300.300.0 100
fix shake bmi shake 1e-4 20 0 b 1 2 a 1
                                        
group x type 1
group y type 5
group mix union x y



compute rdf_1 mix rdf 100 1 5
fix rdf_k  mix ave/time 1 100 100 c_rdf_1[1] c_rdf_1[2] c_rdf_1[3] file space_rdf.txt mode vector 

thermo_style   custom step time temp pe ke etotal press density vol
thermo   100
timestep  0.5
run      10000
unfix     rdf_k

write_data        lammps.data