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Convergence of weight functions (β–1 ln Ω(λi)) for MM ↔ QM (DFTB2) perturbation of an acetate ion in the gas phase (top) and water (bottom), using the integrated Hamiltonian sampling (IHS).171 Solvent molecules are described by TIP3P. Cross points describe when the weights were updated, and blue, green, red, cyan, purple, and ochre lines represent λ = 0.0, 0.2, 0.4, 0.6, 0.8, and 1.0, with U0 and U1 being QM/MM and MM Hamiltonians, respectively.
