Our model features geometry-dependent charges and dispersion coefficients, which are not supported by the off-the-shelf MD packages such as OpenMM or LAMMPS. Therefore, an efficient autodifferentiable python package, namely Deep Modeling Force Field (DMFF), was developed to compute the energies and the forces of our model. For MB-pol, the MBX package 131 was used for energy and force evaluations, and both DMFF and MBX programs were interfaced with i-PI 2.4.0 132 to enable the bulk MD simulation. All q-tip4p/f simulations were carried out using OpenMM-7 program.