# Sample data file for Gaussianity of chains # Diblock copolymer Ref. Grest Kremer 1990 ############# Units and Read Data ############################ log log.dpd units lj boundary p p p atom_style bond bond_style harmonic pair_style none read_data data.dpd ############ Neighbor list Data ############################## neighbor 5.0 nsq neigh_modify every 1 delay 0 check yes communicate single cutoff 5.0 atom_modify sort 1 3.0 ############ Print to Screen ################################# thermo_style custom step temp ebond ke etotal press thermo 1000 ############ Information : Pair Coefficients ################# bond_coeff * 1.703 0 ########### NVT/NVE Run #################################### variable ts equal step velocity all create 1.0 4928459 dist gaussian timestep 0.0001 compute 1 all gyration/molecule #compute 2 all rdf 100 1 1 1 2 fix 1 all nve #fix 2 all ave/time 1000 10 10000 c_2 file rdf.${ts}.dpd mode vector ave running fix 3 all ave/time 10 10 100 c_1 file rg.${ts}.dpd mode vector #ump 1 all custom 100 coord.${ts}.txt id type x y z restart 250000 dpdequil.* run 250000 write_data dpd.*.txt