units lj dimension 3 boundary p p p atom_style angle read_restart restart.md bond_style harmonic bond_coeff 1 200 2 special_bonds lj 0.0 0.0 0.0 angle yes pair_style lj/cut 2.5 pair_coeff 1 1 100 1.0 pair_modify shift yes pair_coeff 1 2 0.01 1.0 1.122 pair_coeff 2 2 0.01 1.0 1.122 neigh_modify page 30000 neigh_modify one 3000 angle_style harmonic angle_coeff 1 400 180 restart 100000 restart01.md restart02.md fix 1 all nvt temp 0.1 0.1 0.1 thermo 2000 dump 1 all custom 10000 out.md id type xu yu zu timestep 0.0001 run 100000000