Hi all. I'm interested in modelling multicomponent, liquid electrolyte solutions. In particular, I want to calculate the multicomponent diffusivities in these systems.

This requires calculating the mean displacement of each species, relative to another species, as opposed to just using the mean squared displacement for a particular species.

I'm looking at using centroids, and the script to calculate displacements between centroids, but am unsure whether this will do what I want. I would appreciate any advice/tips that people can give.

Thanks,
Steve.