We first performed a series of both conventional molecular dynamics (MD) and free energy simulations within the NVE ensemble. To ensure the accuracy and reliability of our subsequent free energy calculations, a thorough assessment of energy drift was performed. This assessment involved employing the widely used SHAKE and HMR algorithms across a range of timestep parameters. These established methods for controlling bond lengths and repartitioning hydrogen masses are crucial for maintaining stability and accuracy in MD simulations, particularly when exploring different timesteps. The energy drift analysis served to validate the suitability of our chosen simulation parameters and confirm the robustness of our approach.