Exploring the matrix of rescaled σ-and ϵ-values within the interval [0.5, 1.5] with 0.1 spacing, we found that a σ-value of 1.1 well reproduced the oxygen-sulfur RDF from the AIMD trajectories (Figure ). Expanding the grid to include more values yielded the same conclusion. Because adjusting the ϵ-value led to only marginal enhancements (Figure ), we refrained from unnecessarily fitting both parameters.