BN parameters for ReaxxFF

Hi, I want to equilibrate hexagonal boron nitride sheets.

Can anyone please share the parameters for ReaxFF potential. I know that it is available for tersoff potential, but to have a bond-breaking simulated ReaxFF is more appropriate from what I have known.

Thank you.

Lots of parameter files for ReaxFF can be downloaded from the homepage of Adri van Duin. LAMMPS expects the same file format as their in-house code.


Thanks, I’ll check it out. But I also found the parameters in the supporting info. But it is included with Nickel and it is for REMD simulation. So, I thought to just copy the necessary ones i.e., B & N.

Can I do that?

Rather than looking for the elements, you need to check whether the parameters have been derived for similar conditions that you want to simulate. ReaxFF parameters are even less transferable than many classical potentials, and thus you need to choose your parameter set carefully. That is why there are so many of them.

The LAMMPS documentation explains how to select individual elements from a ReaxFF parameter file. Doing this is fine for as long as you are still looking at similar compounds under similar conditions than what the parameter set was derived for.


Sorry it is RMD ( Reactive Molecular Dynamics).

Thank you. I will check it out.