ok - then I don't know the answer to your Q. A ReaxFF
expert would have to answer. I assume you are
using a parameterization from the literature
that is known to be good for these reactions.
Steve
ok - then I don't know the answer to your Q. A ReaxFF
expert would have to answer. I assume you are
using a parameterization from the literature
that is known to be good for these reactions.
Steve
Are you using a ReaxFF parametrization for TNT, or just the standard
nitramine ReaxFF?