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！