I want to calculate binding energy of adsorption of organic molecules on goethite surface using reaxff. Can I use GULP module to do that?
Also can i get confirmation that reaxff contain charges like COMPASS?
I want to calculate binding energy of adsorption of organic molecules on goethite surface using reaxff. Can I use GULP module to do that?
Also can i get confirmation that reaxff contain charges like COMPASS?