History

2026.10.16 – First release: the structure of liquids and solutions

• Radial distribution functions of pairs of sites, with errors, their first peaks and minima, and coordination numbers, with fixed cutoffs where the minima mislead.

• The pairing of ions: each cation free, in a solvent-separated (SSIP) or contact (CIP) pair, or in an aggregate (AGG).

• The solvation shells of solutes: the coordination number of each solvent, the most common shells, pairing, and residence times.

• Runs its own MD or analyzes the MD earlier in the flowchart, and checks before the job runs that the MD samples the positions often enough.