# FENE beadspring benchmark units lj atom_style bond special_bonds fene read_data fene_data.txt neighbor 0.4 bin neigh_modify every 1 delay 1 bond_style fene bond_coeff 1 30.0 1.5 1.0 1.0 pair_style lj/cut 1.12 pair_modify shift yes pair_coeff 1 1 1.0 1.0 1.12 fix 1 all nve fix 2 all langevin 1.0 1.0 10.0 904297 thermo 100 timestep 0.012 dump 1 all custom 100 dump.lammpstrj id type x y z vx vy vz ######### Radius of Gyration compute cc1 all chunk/atom molecule compute gyr all gyration/chunk cc1 variable Rgave equal ave(c_gyr) thermo_style custom step etotal press v_Rgave run 1000 write_data data.polymer