atom_style charge atom_modify map array units real region universe block -100 100 -100 100 -100 100 create_box 1 universe create_atoms 1 single 0 0 0 create_atoms 1 single 0 0 2.5 group move id 2 mass 1 12.09 variable r equal z[2]-z[1] variable pe equal pe fix print2 all print 1 "$r ${pe}" file energy_vs_dist.dat title "r pe" screen no fix move move move linear 0.0 0.0 1.0 timestep 0.005 pair_style reax/c NULL checkqeq no pair_coeff * * ffield.reax.cho C run 200