As quantum mechanical (QM) methods and computer hardware evolve and become more efficient, bigger systems, 1-3 that were previously far out of reach, can be tackled using quantum chemical wave function methods. As the system size increases, it becomes necessary to consider greater flexibility, which in turn presents new challenges that need to be properly addressed. One common approach is to generate conformational ensembles, which can be created in various ways. While the importance of conformers is well known and a key feature in drug design pipelines, it has only recently begun gaining traction in the field of homogenous catalysis. A systematic exploration of the conformational space, by generating rotamers, can be employed for simple systems, with few degrees of freedom, but quickly becomes unfeasible for larger molecules. While several more advanced methods for the generation of conformers exist, they are generally geared towards biological compounds . Alternatively, molecular dynamics (MD) methods can be employed for the generation of conformers, by running simulations of the system (in explicit solvent) and clustering the resulting trajectory. For this purpose, ab initio MD (AIMD) or classical MD (cMD), in various flavors, can be used, each with its own advantages and disadvantages, as outlined below.