Recently, we want to investigate the diffusion process of small molecules within the channel of zeolite. In the construction process of .data file (structure) for the whole system, the zeolite framework can be described by a CVFF-based (optimized) force field. The small organic molecules can be described by the amber force field.
However, is the combination of two force fields reasonable or not?
well, the question here is where do you get force field parameters that describe the interaction between the zeolite and organic molecule?
I don’t think that this is the first time that somebody is simulating this kind of system, so I would suggest to survey the published literature and look up what other researchers have found out and whether there are lessons to be learned and what choice of parameters will provide reasonably accurate results.