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Metal organic frameworks (MOFs) have recently emerged as a new class of nanoporous materials, and have generated great interest as adsorbents and membranes for gas separations and other applications.[1] To use MOFs for membrane separations, it is desirable to select materials that possess high selectivity based on strong molecular sieving behavior.[2] The large (currently> 5000) and rapidly growing number of synthesized MOFs creates a challenge in efficiently finding highperformance materials. Computational methods that can be applied to large libraries of materials have been developed to predict molecular adsorption and diffusion in MOFs.[3] These methods, like the great majority of atomistic models of MOFs, approximate the MOF as a rigid structure. A small number of computational studies have explored the influence of framework flexibility on molecular diffusion in MOFs.[4] In large-pore materials …