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. Author manuscript; available in PMC: 2019 May 2.
Published in final edited form as: J Chem Theory Comput. 2016 Mar 23;12(4):1466–1480. doi: 10.1021/acs.jctc.5b01188

Figure 2:

Figure 2:

Illustration of the NBB-indirect method in which each intermediate MM state is connected through BAR except the fi two MM states which are reweighted to the unsampled QM state. Grey nodes indicate sampled states and white nodes indicate un-sampled states. Thin black arrows indicate that configurations from the sampled state are re-evaluated in the target state. Thick arrows indicate where free energy differences are evaluated. The NBB-indirect method requires QM energies for all configurations from λ0, λ1, λK−1, λK.