# lammps input script units real dimension 3 atom_style full processors * * 1 read_data DATA.FILE include PARM.FILE replicate 8 8 1 kspace_style pppm/cg 0.00001 kspace_modify order 3 neighbor 2.0 bin neigh_modify delay 4 every 2 check yes timestep 10.0 fix 1 all nvt temp 310.0 310.0 100.0 drag 0.1 thermo_style custom step pe temp evdwl ecoul spcpu thermo 500 velocity all create 325.0 63443 run 10000