Is it possible to use two ReaxFF hybrid force fields?

LAMMPS LAMMPS General Discussion
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1

You see, I have a system with Si, O, H, and water, H, O.
They are atomic types 1, 2, 3, 4, 5.

I have a force field that I’ve already tested and works very well for water (4, 5), but it doesn’t describe the interaction with Si. I would like the substrate (1, 2, 3) to be using one force field, and the interaction between 4 - 4, 4 - 5, and 5 - 5 to be handled by another force field. The interaction between water and the substrate could be handled by the substrate’s force field.

Thank you.

2

This cannot be done with pair style hybrid. There are multiple reasons for that. Those are discussed in the documentation and with previous discussion about using pair style hybrid for manybody potentials in general and with ReaxFF in particular.

Your only option to do a hybrid parameter simulation would be if you manually merge the two parameters files. Whether that will produce a reliable parameterization is questionable, though, and would require extensive validation.