In this paper, we present a series of CMD examinations of Ho-(DBM) 3 • H 2 O to understand its structure and dynamical properties. A single crystal of Ho-(DBM) 3 • H 2 O was synthesized to obtain infrared (IR) spectra to estimate its vibrational properties. As described above, the examination of a metal complex coordinated to water and bulky functional groups is a new simulation field. We studied a force-field development route that could be implemented using CMD. This route can be extended to any crystalline lanthanide complex with any ligands. The second part of this study was the application of CMD, which can be used to simulate a system with tens of thousands of atoms for a few nanoseconds. Such simulations can collect statistical data on a small number of molecules such as the water in Ho-(DBM) 3 • H 2 O. These data allow analysis of the dynamical properties of molecules using well-established CMD methods such as hydrogen-bond lifetime correlation functions.