From 7849de15b0b1429eb396a5e445a70f4deef99114 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Thu, 27 Feb 2020 16:01:38 +0100 Subject: [PATCH] Create in.slater --- examples/USER/misc/slater/in.slater | 60 +++++++++++++++++++++++++++++ 1 file changed, 60 insertions(+) create mode 100644 examples/USER/misc/slater/in.slater diff --git a/examples/USER/misc/slater/in.slater b/examples/USER/misc/slater/in.slater new file mode 100644 index 0000000000..014b55cca4 --- /dev/null +++ b/examples/USER/misc/slater/in.slater @@ -0,0 +1,60 @@ +# 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