Have you discussed with with somebody? Like your adviser/supervisor and/or (experienced) colleagues?
This is the kind of item to discuss with them and show visualizations, inputs etc. Without being involved in your research and knowing more details, it is next to impossible to give reliable advice. The only option would be to speculate based on second hand information, which is not something that I personally like to do.
If at all, this would be a topic for a more general category about simulations on this forum (I don’t know if this already exists. @mkhorton any suggestions?) since this is not really about LAMMPS.
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