units real dimension 3 atom_style full #read_restart r.rest read_data data.bmim_bf4 include parm.bmim_bf4 neighbor 2 bin neigh_modify delay 0 every 1 check yes page 100000 one 10000 timestep 1 run_style verlet velocity all create 298.15 23482341 mom yes rot yes dist gaussian fix 1 all shake 0.0001 10 2000 b 4 6 7 10 12 13 15 a 24 fix 2 all npt temp 298.15 298.15 1000.0 iso 0.0 0.0 2000.0 thermo_style multi thermo 20 thermo_modify flush yes dump 1 all custom 5000 dump.1npt id mol type xu yu zu dump_modify 1 flush yes restart 5000 rA.rest rB.rest run 100000 #minimize 1e-10 1e-10 1000 1000 write_restart r.rest