Visualisation for MD simulations data : comp_chem

I’m a second year phd student running mostly orca calculations on a range of MOFs and quantifying their properties (mostly reaction free energies of adsorption for small molecules). However, from next year I’ll be running some MD simulations to track diffusion of ions through MOF pores. I’m already familiar with LAMMPS a little so I hope to be able to hit the ground running.

I was just wondering what kind of data is produced by these diffusion runs? Atm I’ve only done some benchmarking (densities of solvent and dimensions of the MOF unit cell) and a, having trouble thinking of what my data will look like. I’m asking since I can code and produce publication quality plots well in python and I was wondering if that is an applicable skill for this kind of data. What kind of figures can I make with MD other than RDF plots and “watching the molecule wiggle”

Sorry for formatting, I’m on mobile


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