I am trying to creat reaxff file for elements (CHNOAr and Ar+), how can?

26 April 2025 1 2K Report

I am trying to creat reaxff file for elements (CHNOAr and Ar+), for using by lammps, but I can't generat or find it? any help please?

Jyri Kimari

There seems to be at least two publications with ReaxFF parameterization for CHON and Ar. Couldn't find anything with Ar+ very quickly.

Article Molecular Dynamics Simulations of Laser-Induced Incandescenc...

Article Atomistic-Scale Simulations of Defect Formation in Graphene ...

People have also used at least Morse potentials with ReaxFF and Ar. Not sure if this approach could work for your case any better.

https://pubs.aip.org/aip/jcp/article-abstract/149/11/114301/195825/Dynamic-formation-of-nanodiamond-precursors-from

You could also contact Adri Van Duin for guidance https://www.mri.psu.edu/materials-computation-center/connect-mcc

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