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. Author manuscript; available in PMC: 2018 Apr 20.
Published in final edited form as: J Phys Chem B. 2017 Jan 11;121(15):3555–3564. doi: 10.1021/acs.jpcb.6b09528

Figure 2.

Figure 2

Simulated and pDF-reconstructed ⟨∂UvdW/∂λ⟩ at each λ window for (a) butane (b) propanol. The inset of each panel shows the difference between the simulated and pDF-reconstructed ⟨∂UvdW/∂λ⟩. Panel (c) illustrates the thermodynamic cycle of mutating a methyl group of a butane into hydroxyl group to form a propanol.