units lj atom_style full neighbor 0.36 bin neigh_modify delay 2 pair_style lj/cut 2.5 bond_style fene special_bonds lj 0.0 1.0 1.0 read_data Data_File.data pair_coeff * * 0.3 1.0 2.5 bond_coeff * 30.0 1.5 1.0 1.0 pair_modify shift yes timestep 0.01 thermo 100 thermo_style custom step temp pe etotal epair pxx pyy pzz lx ly lz # Perform Deformation reset_timestep 0 fix 2 all langevin 1.0 1.0 2.0 542305 fix 3 all nve fix 4 all deform 1 x erate 0.0001 y volume z volume run 10000000 write_restart my_restart_lj print "All done"