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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
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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.