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

Figure 5.

Figure 5

Acceptance probabilities for trial moves attempting to perform reactions for fractional molecules (dashed line, Figure 3) and for trial moves attempting to perform reactions for whole molecules (solid line, Figure 4) for serial Rx/CFC. Simulation conditions are reduced temperature T = 2 and constant reduced pressure P = 3.0 for the reaction A ⇌ B. Similar results are obtained for the other reactions and at other conditions.