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IAlibay
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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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Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
We need this to tell folks how to assign user charges & avoid some of the problems we've been having recently.