ReaxFF parameter files

Dear all,

I am a beginner at reaxFF, I know the website below:

I would like to ask you, are all the potential field parameter files mentioned here available? And if the system I’m studying only contains Cu/C/H elements,can I use the CHOFeAlNiCuS.ff: (C/H/O/Fe/Al/Ni/Cu/S) or CHONSMgPNaCuCl.ff: (C/H/O/N/S/Mg/P/Na/Cu/Cl) files that contains multiple elements?

Thank you in advanced.

Zeying Cai
Spallation Neutron Source Science Center
Dongguan Campus, Institute of High Energy Physics, Chinese Academy of Sciences
No. 1, Zhongziyuan Road, Dalang, Dongguan 523803, China

reaxff parameter files can be obtained from adri van duin’s home page. the implementation in LAMMPS is compatible with those files.
please note, that reaxff parameter files are not very transferable, so finding a file that has the matching elements is not sufficient.
you have to study the associated publications and have to pick a parameter file that was created to represent compounds similar to your target system under the same or similar conditions. i.e. you must not use a parameter set for combustion reactions on molecular crystals. this is why there are so many different parameter sets. if you don’t choose wisely, you may put your entire effort spent on the simulations in jeopardy.


Just a note on the parameterization choice for your simulations:

If you check the webpage that you referenced, you’ll notice that there are two “branches” of ReaxFF, water and combustion. Be sure to pick the “right” one. Also the interatomic potentials repository from nist can also be helpful (

Interatomic Potentials Repository -
This repository provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability. Users are encouraged to download and use interatomic potentials, with proper acknowledgement, and developers are welcome to contribute potentials for inclusion.

An additional note, there is a third “branch” of reaxFF: e-Reax that has “classical electrons and holes” that, to my knowledge is currently unsupported in LAMMPs (it requires a different charge equilibration method if I am remembering correctly).

And one more thing: if you obtain reaxFF from a manuscript’s SI be sure to check that you have formatted the force-field file properly (reaxFF force-field files have strict file formatting requirements).

Hello everyone,
I couldn’t find reaxFF files there. Only publications to refer are there.
please tell me how to find reaxFF parameters from Duin’s page?