Data related to the article "A molecular perspective on induced charges on a metallic surface"
Contains input files and data used to generate the figures of the article: A molecular perspective on induced charges on a metallic surface (Giovanni Pireddu, Laura Scalfi, and Benjamin Rotenberg) arXiv: https://arxiv.org/abs/2110.11103 The folder EXAMPLE_INPUT_FILES contains typical MetalWalls (repository) input files used to perform the simulations. The folder DATA_FIGURES contains the processed data used to plot all the figures of the paper. The data files are named according to the ion distance considered: - d1 corresponds to 1.50 Å; - d2 corresponds to 3.14 Å; - d3 corresponds to 5.40 Å; - d4 corresponds to 7.03 Å; - d5 corresponds to 15.00 Å. The data files are reported in three formats: - induced charge density maps are in matrix format (arranged in several rows with each value corresponding to the values on the map). The coordinates of each point on the map are stored in the first row and first column. - Solvent charge density maps are arranged in columns: (i) x coordinate, (ii) y coordinate, (iii) solvent charge density. - Radial profiles are arranged in columns: (i) r, (ii) charge density, (iii) radial integral.
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