Hi!

I have some questions about using Mesocite for the calculation of diffusivities. I am currently working on the simulation of diffusion of water molecules in the presence of both pristine and functionalized carbon nanotubes. Up to now, I have been doing atomistic calculations, but I would like to take a step further and treat larger systems for longer simulations times. I think Mesocite may be a good choice but my main problem is that I know nothing about this type of calculations and I feel completely lost. I have seen that Mesocite offers two possibilities: DPD and Dynamics, but I do not know which one is better. Regarding the forcefields, I would like to know which one would perform better or whether I must customize one of the existing forcefields.

In short, is it possible to get good results of diffusion of water and CNT''s using one of the tasks of Mesocite?

Thank you for your time

Regards

Isabel