My experience from 15+ years of following the LAMMPS mailing list and the forum is that this kind of inquiry has an extremely low chance of being successful. The overlap between the group of people with the experience in the relevant area of research for such a type of question with the group of people that are willing to respond is almost always zero.
Thus the usual recommendation is to survey the published literature and identify research groups with the relevant expertise and either follow the suggestions and workflows in those publications or reach out to the authors or the P.I.s for advice.