ValueError: Element not allowed! 13

[JunbaoLiang]

Hi all the poltype community members!

I am using poltype2 to parametrize AlF4- but I got an error message saying: ValueError: Element not allowed! 13. I looked at the code on Github, and it seems like poltype does not support the parametrization of molecules with the element Aluminum. I also don't see the parameter for Al3+ in the current parameter file. I wonder if I can manually feed the QM result to the poltype at some points so poltype can run the rest to generate the parameter file for AlF4-?

Any comments will be helpful!
Thanks for your help!
Junbao

[leucinw]

Poltype is designed for parametrization of small molecules so yes, AlF4- is not supported for now.
We could change the code to allow Al (atomic number 13), so you can get atomic multipoles (assuming we also have atomic polarizability in poltype database (we dont for now). Then you'll need bond/angle/strbnd parameters and vdw parameters for Al and F elements.