Alternatively, classical MD simulations, which explicitly represent the solvent, provide a highly effective approach for exploring the configurational space of systems, encompassing both solute and solvent. However, few studies have applied MD simulations to directly calculate the populations of clusters of varying sizes within the context of organic aggregates . Unbiased MD simulations have primarily been limited to obtaining statistical insights into aggregate sizes and structural characteristics. These analyses typically involve tracking the average number of noncovalent interactions throughout the trajectory , computing radial or pair distribution functions , or monitoring the evolution of structural parameters .