units real atom_style full boundary p p p pair_style lj/cut/coul/long 9.2 9.2 kspace_style ewald 1e-3 bond_style harmonic angle_style harmonic read_restart equil.restart.* thermo_style custom step temp etotal ke pe vol press thermo 1000 neighbor 1 bin neigh_modify every 1 delay 0 check yes fix 1 all nvt temp 300 300 200 fix 2 water shake 0.001 20 10000 b 1 a 1 fix 3 all recenter INIT INIT INIT units box timestep 1.0 compute 1 all msd/molecule compute 2 all rdf 920 1 1 1 2 2 2 3 1 3 2 compute 3 all com/molecule dump 1 all custom 1000 out_data.txt id type x y z vx vy vz q dump 2 all custom 2 vel_data_water.txt id vx vy vz dump 3 all custom 100 xyz.txt id xu yu zu fix 4 all ave/time 10 10 100 c_1 file msd.txt mode vector fix 5 all ave/time 10 10 100 c_2 file rdf.txt mode vector ave running fix 6 all ave/time 10 10 100 c_1[4] file msdavg.txt mode vector dump_modify 2 sort id dump_modify 3 sort id run 15000 write_restart equil.restart.* write_data ionwater.*