Skip to content
This repository was archived by the owner on Feb 18, 2026. It is now read-only.
This repository was archived by the owner on Feb 18, 2026. It is now read-only.

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

Description

@jchodera

@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.

Activity

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

No one assigned

    Labels

    potential bugPotential issues that merit investigation

    Type

    No type

    Projects

    No projects

      Milestone

      No milestone

      Relationships

      None yet

      Development

      No branches or pull requests

      Issue actions