CMD calculations using the developed force fields were performed to investigate the vibrational and hydrogen-bond dynamics of water coordinated to Ho at 300 K. The crystalline structure of Ho-(DBM) 3 • H 2 O with space group R3 was converted to an equivalent orthog-onal cell with 7392 atoms. The equilibrium structure was obtained with an N P T ensemble for 1 ns and with an N V E (microcanonical) ensemble for 20 ps. The atomic positions and velocity data were subsequently sampled with an N V E ensemble for 500 ps.