Ahrens-Iwers, LudwigLudwigAhrens-IwersNickel, OleOleNickelMeißner, RobertRobertMeißner2025-04-242025-04-242025-04-04Journal of Physics Communications 9 (4): 041001 (2025)https://hdl.handle.net/11420/55417The profile of the electric potential at interfaces is often employed in discussions of classical molecular dynamics models. However, in contrast to the total potential, the contribution of molecular dipoles to the potential depends on the choice of an arbitrary reference point within molecules. We show both analytically and in a simulation how this choice affects the dipole contribution in the bulk. The analytic derivation pinpoints the origin of the changes in the dipole contribution. The simulation verifies the analytic expression and shows the exact influence of the chosen molecular reference. This work highlights the inherent issues of the dipole contribution to the electric potential.en2399-652820254IOP Publishing Ltd.https://creativecommons.org/licenses/by/4.0/classical molecular dynamics | computational surface science | electric potential | molecular dipole | solid-liquid interfaces | vapor-liquid interfacesNatural Sciences and Mathematics::539: Matter; Molecular Physics; Atomic and Nuclear physics; Radiation; Quantum PhysicsNatural Sciences and Mathematics::530: PhysicsNatural Sciences and Mathematics::519: Applied Mathematics, ProbabilitiesJournal Articlehttps://doi.org/10.15480/882.1510210.1088/2399-6528/adc53810.15480/882.15102Journal Article