Dear all,
Has anyone used the polarizable APPLE&P force field (https://doi.org/10.1021/jp905220k) in LAMMPS? Is it possible to make this force field by combining the pair styles defined in LAMMPS?
Best regards, Sakor
Dear all,
Has anyone used the polarizable APPLE&P force field (https://doi.org/10.1021/jp905220k) in LAMMPS?
I don’t recall anybody mentioning it, but that doesn’t mean much.
Is it possible to make this force field by combining the pair styles defined in LAMMPS?
That would be easy for you to figure out since all available pair styles are documented and thus you can look up and compare their potential functions to what is required.
However, I doubt it will help you much, since the force field itself seems to be proprietary and thus you will need to get a license for it to use it.
If you are after polarizable force fields for ionic liquids specifically, the SAPT parameterizations by the McDaniel group can be implemented in LAMMPS using a hybrid/overlay of tables (for the short range), thole, and coulomb interactions, with fix Drude for the Drude particle dynamics. It’s a bit of work but it would fit the bill and I have been able to reproduce published RDFs before.
Cheers,
Shern