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Alchemical transformation of toluene to pyridine. Two possible geometries encountered for the pyridine end state with dummy atoms (in pink). (a) Dummy methyl group in “proper” (toluene-like) geometry. (b) Alternative geometry resulting from the use of a periodic dihedral angle term (see main text for details). (c) Schematic sketch of pyridine end state with atom labels. (d) ⟨∂U/∂λ⟩λ in kcal/mol near the pyridine end state, including error bars.
