units lj dimension 3 atom_style molecular pair_style dpd 1.0 1.0 1893714 bond_style harmonic angle_style cosine/squared #Turn on pairwise interactions between bonded atoms special_bonds lj 1 1 1 read_data input_lam.dat group cavity type 1 group solvent type 2 group polymer type 3 #communicate single vel yes comm_modify vel yes # change neighbor list parameters to avoid dangerous builds neighbor 2.0 bin neigh_modify delay 0 every 1 check yes fix f1 polymer addforce 0.1 0.0 0.0 fix f2 solvent nve fix f3 polymer nve compute c1 solvent temp compute c2 polymer temp timestep 0.04 #thermo_style custom c_c1 c_c2 thermo 10000 run 50000 dump d1 polymer custom 100 traject.dat id xu yu zu run 50000000