Hello LAMMPS representatives and users,
I have a question, I hope this is the right place for it:
Say I want to simulate the system consist of graphene or hBN and some molecule (say benzene ring based small molecules) on top of it. I want to use trained machine learning model just for molecule and layer instead using intramolecular force fields for these molecules which can be represented by Tersoff or REBO for example. For intermolecular interactions, I am going to use Lennard-Jones (I know it is very tricky because of the huge dislocated electron could on the surface of graphene) or say ILP potentials which I recently found. My question is that is it technically possible?
And one more important question is of course that can this approach give a realistic results?
Because I prepare ML model for molecule in isolated case, or should I prepare it using the same system that ML model trained in the case of intermolecular interactions included (at the end of day I use other interlayer potential)?
I appreciate any suggestions.
Best Regards,
James.