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The larger fluctuations at low concentration reflect the fact that only a small number of glycine molecules are included in the simulation, which leads to imprecision in the results obtained and hence to discrepancies in the calculated diffusion coefficients. The extent of the fluctuations depends on the number of glycine molecules in the simulation, and significantly smaller fluctuations are observed at higher concentrations, for which the number of glycine molecules is higher. The fluctuations observed in the MSD plots arise from the transient aggregation of glycine molecules due to hydrogen bonding, with formation of aggregates of increased size corresponding to a decrease in diffusion coefficient
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