I want work on modeling the mineral carbonation, but, before that I want to do simulation on calcium carbonate in 3d lattice structure. I have learned few things about single element modelling, but don’t know about potential style for this 3-atom types molecule. I want to calculate the strength values of that mineral from the simulation. So, I badly need of your suggestion regarding my problem. Thank you.
You have to search the published literature to look for suitable parameters. Search for studies of the same or similar materials to see what others have been using and then look up the respective original publications describing the parameters to see whether they are applicable to your case.
Please note that any discussion of what is a suitable parameter set for material X, is independent of the simulation software and therefore off-topic for the LAMMPS categories of this forum.