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Possible issues with out-of-plane aryl amines in minimized geometries #92

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jchodera opened this issue Jun 13, 2019 · 0 comments
Open

Possible issues with out-of-plane aryl amines in minimized geometries #92

jchodera opened this issue Jun 13, 2019 · 0 comments
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potential bug Potential issues that merit investigation

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@jchodera
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@pschmidtke's excellent blog post speculates there may be an issue with out-of-plane aryl amines in some minimized smirnoff99Frosst geometries he inspected. We might take a closer look to make sure nothing looks overly suspicious. He has kindly provided SDF files of minimized geometries in his project GitHub page.
@jchodera jchodera added the potential bug Potential issues that merit investigation label Jun 13, 2019
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