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To understand how different external stimuli affect the cooperative motions in a molecular machine consisting of multiple components, we have investigated at the atomic level the effects of pH, solvent, and ionic strength on the mechanism underlying the ring-through-ring movement in a saturated [3]rotaxane. Our results indicate that different external stimuli regulate the stable states, the shuttling rate, and the mechanism that governs the ring-through-ring motion by controlling the cooperative movement of the components and triggering