# lammps input script units real dimension 3 atom_style full newton on off kspace_style pppm/cg 0.00001 kspace_modify order 3 kspace_modify mesh 20 20 20 read_data DATA.FILE include PARM.FILE neighbor 2.0 bin neigh_modify delay 4 timestep 10. minimize 1.0e-6 1.0e-5 1000 10000 fix 1 all nvt temp 298.15 298.15 100.0 drag 0.1 dump 1 all xtc 5000 dump.xtc thermo_style multi thermo 1000 restart 10000 eq.rest eq.rest run 10000