QM Conformer & Tautomer Predictor

Generate the lowest energy tautomers or conformers (or both) for a set of structures, with optional protonation or deprotonation. It ensures that the structures you use for some other calculation are performed on the lowest energy tautomer or conformer. Using the lowest energy structure is important for FEP+ calculations and for Jaguar pKa calculations, for example.

This is a companion discussion topic for the original entry at https://kni.me/w/ToQXebeZncFA99G9