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. 2017 Jul 24;13(9):4452–4466. doi: 10.1021/acs.jctc.7b00092

Figure 3.

Figure 3

Schematic representation of the trial move attempting to perform the reaction for fractional molecules for serial Rx/CFC. In this trial move, the number of the whole molecules and also the value of λ are constant. We consider the reaction A ⇌ B, in which A = green and B = black. The dashed spheres represent fractional molecules. The fractional molecule of A is removed, and a fractional molecule of B is inserted at a randomly selected position.