I would like to simulate a liquid solvent (such as TEGDME) embedded into a polymeric cage (such as PEGDM). What is the most meaningful approach to estimate transport properties in such a system?
Three options that I have in mind are:
- Using a FF typically used for liquid electrolytes such as GAFF or OPLS/A,
- Use a machine learning interatomic potential such as ANI, M3Gnet or MTP,
- Being more cautious and looking into transition state theory (such as NEB).
But I am open to others.