smirnoff99Frosst

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When typing emolecules, I came across this anomaly. Only one torsion in this nitro group next two an N-N bond was missing which means we have a torsion for the...

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Elements and Functional Groups Currently not covered

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This a list of elements or functional groups that we currently don't cover with smirnoff99Frosst. I'm not necessarily suggesting we "should" or need to include anything listed here. This is...

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Protonated carbonyl groups are certainly a corner case we don't see very often, but when looking into issue #62 I suggested this: > Since I'm looking at this section, I...

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How do we Validate changes in SMIRNOFF?

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As was mentioned in issue #62, we need a way to validate or at least check the changes we make in SMIRNOFF. When we changed `R` to `x` to get...

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I will use this issue to list functional groups and parameters that need to be investigated further. This will include any parameters we added to smirnoff99Frosst as estimations from GAFF2...

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Handle version in SMIRNOFF XML files (and renaming from SMIRFF)

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There are variety of lines in the SMIRNOFF FFXML files that have the word SMIRFF, such as the following: ``` ``` These should presumably changed to SMIRNOFF, but I didn't...

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