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verified publisher icon grimme-lab

CM5 charges from XTB ASE interface

Open leelasd opened this issue 4 years ago • 2 comments

Is your feature request related to a problem? Please describe.

Is there a way to get CM5 charges instead of Mulliken charges from xtb-ase interface? Any help would be highly appreciated.

Describe the solution you'd like

I have used the command line executable to generate CM5 charges, but it would be great to include that in python API.

Additional context

I have published on CM5 charges and their utility for modeling organic drug-like molecules. See the link below. https://pubs.acs.org/doi/10.1021/acs.jctc.5b00414 Adding this feature would help seamlessly integrate XTB with force fields such as OpenFF

leelasd avatar Dec 20 '21 02:12 leelasd

Implementing the CM5 correction is rather straight-forward (see https://github.com/grimme-lab/multicharge/pull/7). Not sure what the best option is to make them available in the API, though.

awvwgk avatar Dec 20 '21 07:12 awvwgk

Thank you for the quick response @awvwgk ! Any suggestions on where to get started ?

leelasd avatar Dec 20 '21 15:12 leelasd