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| "cell_type": "markdown", | |||
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Line #33. off_toolkit_backend='ambertools', # Toolkit to use for partial charge assignment - ambertools
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| @@ -4,7 +4,6 @@ | |||
| "cell_type": "markdown", | |||
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Line #51. # False: don't apply excplicit charge correction using an alchemical water Line #51. # False: don't apply explicit charge correction using an alchemical water
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Two small spelling things, otherwise lgtm! I haven't tried and run it myself, please let me know if that would be helpful!
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Thanks @hannahbaumann ! I added the two typo fixes. |
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I don't think it's necessary, but if you feel like it more checks doesn't hurt either. |
hannahbaumann
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Apr 4, 2024
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Fixes #118
Fixes coobooks for 1.0rc