Dear Lammps users
I would like to study a reaction something like, AB+ = A + B+, where a positively charged species reacts and produces a neutral product(A) and leaves behind a charged particle (B+).Is there any way that I can model the system using reaxff. If possible would you give me some idea how do I model the system
Thanks in advance
Russell
Dear Lammps users
I would like to study a reaction something like, AB+ = A + B+, where a
positively charged species reacts and produces a neutral product(A) and
leaves behind a charged particle (B+).Is there any way that I can model the
system using reaxff. If possible would you give me some idea how do I model
the system
this is *far* to generic a question to give any kind of meaningful
answer without having psychic abilities.
there are many ways to do such a calculation and those may be done
with non-reactive potentials while others can only be done with costly
multi-reference quantum chemical calculations.
to learn about the capabilities of reaxff and its limitations, you are
referred to the corresponding publications of the basic method and its
applications, preferably something similar to your problem.
axel.