How to avoid chiral axis flipping

[npe1011]

Hello,

When I run conformation search of a molecule involving a chiral axis, e.g. binaphthyl compounds, the result often involves structures in which the chiral axis (R/S) is flipped. Is there any good way to avoid such flipping?

I currently omit flipped structures manually or by a script, but in the worst case, only flipped structures are found in the result file.

Thank you very much.

[pprcht]

Hi,

As there is currently no way to automatically detect the chirality of an atom, I fear that there is no automatic way to prevent that. However, I assume if you have only a few chirality centers in your structure, you can introduce a dihedral angle constraint on the chiral atom and three of its neighbors to prevent the inversion.

[github-actions[bot]]

This issue had no activity for 6 months. It will be closed in 1 week unless there is some new activity.