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. 2018 Oct 25;15(2):837–856. doi: 10.1021/acs.jctc.8b00627

Figure 1.

Figure 1

“Building block” ensembles in OPS, with example trajectories. Sequences of logical combinations of these ensembles are used to create path ensembles used in OPS. Note that several example trajectories could satisfy the PartInX and PartOutX ensembles. Either of the trajectories shown for one would satisfy the other. In addition, the trajectory for the InX would also satisfy PartInX, and the trajectory for OutX would also satisfy PartOutX.