# LJ particles variable T0 index 300.0 variable press index 0.0 variable lambda index 400.0 variable eta index -0.01 variable enthalpy index -30000.0 units real atom_style full pair_style lj/cut 5.0 read_data "restart_file" thermo 10 thermo_style custom step temp pe etotal press vol velocity all create ${T0} 12427 timestep 1.0 fix fxnvt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 fix fxgREM all grem ${lambda} ${eta} ${enthalpy} fxnvt thermo_modify press fxgREM_press run 10000 write_data final_restart_file