Figure 3.

The 400 ns snapshot (left) and its graph representation (right) from simulation S5a (K⁺ and Ca²⁺ generated with the C36 force field with adjusted calcium LJ parameters (NBFIX). MMP^2– molecules are approximately doubled in size for better visibility in the left panel, and coloring is the same as in Figure 1; water is gray, Ca²⁺ is cyan, K⁺ is violet, and Cl^– is green. The graph consists of MMP^2– as vertices (red) and edges between them (solid lines).