### LAMMPS script for single diffusing atom units lj atom_style atomic boundary p p p region mybox block -20 20 -20 20 -20 20 units box create_box 1 mybox create_atoms 1 single 0.0 0.0 0.0 units box mass 1 1 group all type 1 pair_style lj/cut 1.12246152962189 pair_coeff * * 1.0 1.0 1.12246152962189 dump dp1 all custom 10000 dump.file id type xs ys zs ix iy iz thermo 10000 fix 1 all nve fix 2 all langevin 1.0 1.0 0.5 45746 timestep 0.01 run 100000 write_restart restart.end clear ####################################################### units lj atom_style atomic boundary p p p read_restart restart.end group all type 1 pair_style lj/cut 1.12246152962189 pair_coeff * * 1.0 1.0 1.12246152962189 fix 1 all nve fix 2 all langevin 1.0 1.0 0.5 45746 dump dp1 all custom 10000 dump_after_restart.file id type xs ys zs ix iy iz thermo 10000 timestep 0.01 run 100000