Since the conformational behavior of such compounds is inherently dynamic and depends on the environment, reliable physical models are needed to enable in silico predictions of their properties via conformational ensembles . Molecular dynamics (MD) simulation is a well-established method to obtain structural ensembles of molecular systems , and has already been applied to study the conformations of (mostly peptidic) macrocycles . The accuracy of generated ensembles depends thereby crucially on the accuracy of the underlying force field .