Hello RG Community, I hope you're well:).

Towards the above-topic, my Acceptor Ligand C5 ffTK Water Int Tab generated .inp File exhibits water coordinates that need to be flipped to the other side of the ligand C5´s interaction-site.

The current distance of the ffTK generated .inp water-C5 interaction is a satisfactory 2.0 A (see inp screenshot attached), however it interacts with an improper adjacent carbon atom and the final ORCA generated .xyz water-C5 coordinates exhibit this same improper water interaction with the adjacent C-atom with a moreover resulting distance of 5.0 A (see xyz screenshot attached).

Flipping this water to the other side should fix this issue and how many of these errors may I discard altogether to be insignificant (my ligand is 66-atoms)?

Thanks if you know:),

Joel 🚀