Hello everyone, I encountered some problems when performing the pyrolysis simulation, the coal molecule I use is composed of CHONS elements, but I can’t find the corresponding Reaxff force field file, I hope you can share it with me, or you can tell me how to modify the Reaxff reaction force field that comes with LAMMPS to get what I need. Finally, thank you all for your help.
You can find ReaxFF parameterizations in the published literature. Some are also in NIST database for potentials. Others are available through OpenKIM. Also, the group of Adri van Duin maintains a database of ReaxFF potentials. You have to register on their website to get access.
Thank you for your reply which was very helpful to me！
Hallo Akohlmey,
you mentioned that van Duin maintains a database of ReaxFF potentials and access is granted after registering on his website.
Which website are you referring to?
I couldnt find a page where one can register.
Please read the documentation for the ReaxFF pair style in LAMMPS. It contains a link to Adri van Duins website where you can submit a request for access to potential files. I just checked and that link is still valid and leads to a web form.
https://alphataubio.com/fitsnap/reaxff.html#available-reaxff-potentials
I copy pasted them from supplementary materials of journal articles so many need minor editing
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