Hi everyone,
Does anyone have a ReaxFF force field file that supports Fe, Ca, Si, O, and H elements in a single parameter set?
Any help or sharing of the file would be highly appreciated.
Thanks in advance,
Matin Rezvani
People have asked for potential or example/reference input files many times before and in the overwhelming majority of cases did not succeed.
The recommended way to find potential parameters is to research the published literature or query the available databases with potential parameters (and then look up the corresponding publication). You need a reference that can be cited and were the suitable use cases of the potential(s) are documented.
Please note that most empirical potential parameters, and ReaxFF parameters specifically, are not very transferable, so it not only matters what the elements are, but also what kind of compound(s) you want to simulate and under which conditions. So even in the unlikely case of somebody providing you with a potential file with the elements you are asking for, it may still not be suitable for your research.
Check out this paper
Michael C. Pitman and Adri C. T. van Duin
Journal of the American Chemical Society 2012 134 (6), 3042-3053
DOI: 10.1021/ja208894m
You can also find more on the ReaxFF repository page.
I checked this paper, but he did not include any downloadable files. However, other papers reference this paper for using the ReaxFF.
You can find the parameters in the paper below!
Gideon A. Lyngdoh, Rajesh Kumar, N. M. Anoop Krishnan, Sumanta Das; Realistic atomic structure of fly ash-based geopolymer gels: Insights from molecular dynamics simulations. J. Chem. Phys. 14 August 2019; 151 (6): 064307. https://doi.org/10.1063/1.5121519