Figure 1.

An illustration of the RE-SWHAM algorithm. This drawing illustrates two replica exchange cycles of the RE-SWHAM method, and shows only two λ-states with “gray” or “cyan” color. In each cycle one data element is chosen from λ-state first, then a replica exchange is performed. In the first cycle since the swap is accepted, the data associated with the two replicas is swapped to the other λ-state’s data array. At the end of each cycle, the data associated with replicas are recorded as the output like explicit RE simulations. Reprinted (adapted) with permission from ref.²¹. Copyright (2015) American Chemical Society.