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Geometry of the model pore. At left, a cross section of the pore is shown. The baths and simulations cell are several times larger than shown here. At right, the selectivity filter containing the eight oxygens (large (red) spheres) is shown in a simulation snapshot. Also, in the filter are one Ca2+ (green sphere) and one Na+ (blue sphere). The region of confinement of the oxygens (–5 < z < 5 Å) is shown with the span of the arrows.
