# Bulk polyelectrolyte as described in section IV of J. Chem. Phys. 125, 224107 (2006)

boundary        p p p

units           lj
atom_style      charge

region 			    my_sim_box block 0.0 10.0 0.0 10.0 0.0 10.0
create_box 		  3 my_sim_box

create_atoms 	  1 random 2804 100 my_sim_box
create_atoms    2 random 98 200 my_sim_box
create_atoms    3 random 98 300 my_sim_box

set				      type 2 charge -1.0
set 			      type 3 charge  1.0

comm_modify     mode single vel yes

mass            1 1.0
mass			      2 1.0
mass			      3 1.0

pair_style      hybrid/overlay dpd 1.0 1.0 245455 coul/slater/long 0.929 3.0
pair_coeff      * * dpd 25.0 4.5
pair_coeff		  * * coul/slater/long

kspace_style    ewald 0.00001
dielectric      1.0

neighbor        2.0 bin
neigh_modify    every 1 delay 0 check no once no

timestep        0.02

fix             2 all nve

thermo          10
thermo_style    custom step spcpu temp press etotal pe ke ecoul elong evdwl
thermo_modify   line one

run             100000
write_data		  data.after_equilibration

compute         RDF_1_1 all rdf 50 1 1 cutoff 3.0
compute         RDF_1_2 all rdf 50 1 2 cutoff 3.0
compute         RDF_1_3 all rdf 50 1 3 cutoff 3.0
compute         RDF_2_2 all rdf 50 2 2 cutoff 3.0
compute         RDF_2_3 all rdf 50 2 3 cutoff 3.0
compute         RDF_3_3 all rdf 50 3 3 cutoff 3.0

fix             11 all ave/time 50 1 50 c_RDF_1_1[*] file tmp_1_1.rdf mode vector
fix             12 all ave/time 50 1 50 c_RDF_1_2[*] file tmp_1_2.rdf mode vector
fix             13 all ave/time 50 1 50 c_RDF_1_3[*] file tmp_1_3.rdf mode vector
fix             14 all ave/time 50 1 50 c_RDF_2_2[*] file tmp_2_2.rdf mode vector
fix             15 all ave/time 50 1 50 c_RDF_2_3[*] file tmp_2_3.rdf mode vector
fix             16 all ave/time 50 1 50 c_RDF_3_3[*] file tmp_3_3.rdf mode vector

run				      10000
write_data		  data.after_production_run