Add cookbook entry for user charges #90
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IAlibay
commented
Dec 4, 2023
IAlibay
commented
Dec 4, 2023
IAlibay
commented
Dec 4, 2023
cookbook/user_charges.ipynb
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| "id": "2ae36cf5-a109-4abb-8427-d2c1015e097d", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "Alternative partial charge methods can be used. For example one could ask for `am1-mulliken` charges. Please see the [OpenFF documentation](https://docs.openforcefield.org/projects/toolkit/en/stable/) for more information." |
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Link to Molecule.assign_partial_charges
dwhswenson
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Dec 5, 2023
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Calling this one good! (Actually, completely forgot that I'd meant to merge this hours ago.)
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We need this to tell folks how to assign user charges & avoid some of the problems we've been having recently.