[lammps-users] reax--getting started


I am getting started with reactive force field. While reading manual and going through example and forum questions, I feel it is limited to atoms ; but the papers it is referring to deal with large molecules. I want to study proton transport through water. Is it possible?

This may be a very naïve question, perhaps I should read though more thoroughly; but at present I am little confused.



If the papers describe ReaxFF applied to a molecular system, then I'm confident
you could parameterize the LAMMPS version to do it. E.g. by editing/adding to
the ffield.reax file.