The structure_file for simulating DNA and the DNase I-DNA complex as mentioned in the article; the simulation_parameters:** Access the simulation parameters (in mdp format) and bond parameters (in itp
This is a collection of protocols of QC calculations for the paper "Impact of Edge Oxidation State on Red-Ox Barriers during Hydrocarbon Oxydehydrogenation over Carbon Nanotube Catalysts: a Theoretica
