# DPD simulation units lj atom_style molecular boundary p p p neighbor 0.5 bin special_bonds lj/coul 0. 1. 1. newton on on read_data Chains.txt thermo_style one timestep 0.01 neigh_modify every 1 check yes create_atoms 1 random 9544 1041 NULL bond_style hybrid harmonic bond_coeff 1 harmonic 35 0.5 bond_coeff 2 harmonic 35 0.6 ############################################################################################################################################################################################################################################################################### pair_style hybrid dpd 1.0 1.0 1041 srp 0.5 2 min # NETWORK-SOLVENT INTERACTION pair_coeff 1 1 dpd 25.0 4.5 1.0 pair_coeff 1 2 dpd 25.0 4.5 1.0 pair_coeff 1 3 dpd 25.0 4.5 1.0 # NETWORK-NETWORK INTERACTION pair_coeff 2 2 dpd 25.0 4.5 1.0 pair_coeff 2 3 dpd 25.0 4.5 1.0 pair_coeff 3 3 dpd 25.0 4.5 1.0 # INTERACTIONS FOR BOND-BEADS pair_coeff 1 4 none pair_coeff 2 4 none pair_coeff 3 4 none pair_coeff 4 4 srp 100.0 ############################################################################################################################################################################################################################################################################### group solvent type 1 group capsule type 2 3 4 group moving type 1 2 3 group Blue type 3 group Green type 2 comm_modify mode single cutoff 5 vel yes compute 1 all property/local btype batom1 batom2 dump 3 capsule image 25 gelb5.*.jpg type type view 45.0 45.0 zoom 3 size 3000 3000 shiny 1 box no 0.01 bond atom 0.1 dump_modify 3 flush yes first yes pad 7 acolor 1 red adiam 1 0.000000001 acolor 2 green adiam 2 0.3 acolor 3 blue adiam 3 0.3 acolor 4 cyan adiam 4 0.3 backcolor white boxcolor red restart 10000 restart.file fix 1 moving nve compute forces capsule reduce max fx fy fz variable forces equal "sqrt(c_forces[1]^2 + c_forces[2]^2 + c_forces[3]^2)" fix forcesHis capsule ave/histo 1 10 10 0 200 100 v_forces beyond end file histogramForces.txt compute kom0 Blue com compute kom1 Green com fix 890 all ave/time 1 10 10 c_kom0[1] c_kom0[2] c_kom0[3] c_kom1[1] c_kom1[2] c_kom1[3] file COM.txt dump 4a capsule custom 50 dumDATA.txt id type x y z vx vy vz fx fy fz fix kickB Blue addforce 1.5 0.0 0.0 fix kickG Green addforce -1.5 0.0 0.0 thermo_style custom step cpu tpcpu spcpu temp lx ly lz press ebond eangle pe ke etotal enthalpy evdwl ecoul epair edihed eimp emol elong etail vol density f_forcesHis[1] f_forcesHis[2] f_forcesHis[3] f_forcesHis[4] thermo_modify flush yes thermo 100 run 3000