# water clear units real boundary p p p atom_style full #FORCE FIELD pair_style lj/cut/coul/cut 12.0 #pair_style lj/cut/coul/long 12.0 #kspace_style ewald 1.0e-4 special_bonds dreiding bond_style harmonic angle_style cosine/squared read_data water.data neighbor 2.0 bin neigh_modify every 1 delay 0 check yes #FIX thermo_style multi thermo 10 #minimize 1.0e-4 1.0e-6 100 1000 #velocity all create 300.0 4928459 rot yes dist gaussian #fix 3 all nvt temp 300.0 300.0 100 fix 1 all qeq/reax 1 0.0 10.0 1e-6 param.qeq #DUMP dump 1 all custom 100 ndetda.lammpstrj id type q xs ys zs ix iy iz vx vy vz timestep 1 run 100 write_data waterlast.data