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

Figure 4.

Figure 4

Schematic representation of the trial move attempting to perform the reaction for whole molecules for serial Rx/CFC. In this trial move, the value of λ and all positions of all molecules remain the same. 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 transformed into a whole molecule of A, while at the same time a randomly selected whole molecule of B is transformed into a fractional molecule of B.