We begin the discussion by examining the influence of atomic charges in PDMS systems on the prediction of various properties. In molecular dynamics (MD) simulations, atomic charges are essential for accurately modeling electrostatic interactions, which have a significant impact on simulation outcomes. Several methods have been developed for charge determination, with Density Functional Theory (DFT) and the Charge Equilibration (Qeq) method being among the most commonly used. In this study, we reparameterized the model using both DFT and Qeq techniques, as the original OPLS-AA force field lacked charge data for siloxane systems. The derived charges are presented in Figure , highlighting the noticeable differences between these methods. We evaluate the performance based on two specific properties, namely, density and thermal conductivity, using both sets of charges, while keeping all other bonded and non-bonded interactions the same. The results are presented in and top-down approach (experimentally driven) confirms an effective strategy for developing accurate and transferable force fields for specific systems. Additionally, the OPLS-AA force field, with optimized atomic charges for the siloxane environment, demonstrates sufficient performance in predicting both the thermodynamic and transport properties. This underscores the critical role of atomic charge optimization in enhancing both the accuracy and transferability of force fields. Recent simulations further support the idea that optimizing atomic charges for specific systems is a promising approach to improve force field reliability.