With the MK charges generated from explicit solvent QM/MM AIMD snapshots validated against the QM/MM potential, as well as having a dipole moment in better agreement with the DFT computed value (See Table ), we then ran an FFMD trajectory with this new revQUBEKit FF. The resulting H-bonding distances from 60 ps of the trajectory are shown in Figure . The revQUBEKit FF produces average peripheral H-bond distances (1.59 ± 0.14 Å) that are in better agreement with the QM/MM values (1.53 ± 0.13 Å) compared to the original QUBEKit FF distances (1.70 ± 0.17 Å). A more significant change, however, is that now an axial Hbond is formed at the CV + amine site due to increased polarization of the nitrogen. The average H-bond length is shorter for revQUBEKit (1.65 ± 0.20 Å) compared to QM/MM (1.74 ± 0.16 Å), in agreement with the minima in the potential shown in Figure . With the computational efficiency of the force field, we are easily able to run a longer trajectory of 10 ns to allow for extended analysis of the axial H-bond dynamics (see SI, Figure ). Over the course of the 10 ns trajectory, we observe many axial H-bonding interactions at the polarized nitrogen site, with an average H-bond lifetime duration of 40. ps and an upper and lower quartile of 8 ps and 44 ps, respectively (see the SI for details).