# General features units real boundary m m m atom_style charge timestep 0.25 # Read configuration file read_data atoms.glycine # Using Reaxff pair_style reax/c control.reax_c #checkqeq no # pair_style reax 6.0 1 1 1.0e-6 pair_coeff * * ffield.reax 1 2 3 4 fix charges all qeq/reax 1 0.0 10.0 1e-6 reax/c