MD analysis for electrolytes: RDF, coordination numbers, residence times, diffusion, conductivity, transference number #180

Part of the battery-research feature set.

What exists

• TrajectoryPanel plays NWChem .trj and XYZ trajectories (TrajectoryPanel.C:193-248).
• MD energy, temperature and pressure time series are parsed.
• GROMACS xtc/trr trajectories are not loaded.
• Not present: RDF, MSD, diffusion, coordination numbers, conductivity.

Wanted (wx-free engine plus panels, headless tests)

• RDF g(r) and running coordination number for chosen atom-type pairs (Li–O(carbonyl), Li–F, ...).
• Li⁺ solvation-shell composition statistics and residence-time autocorrelation.
• MSD → self-diffusion coefficients with an error estimate from block averaging.
• Ionic conductivity (Nernst–Einstein and Green–Kubo/Einstein collective) and a Li⁺ transference number estimate.
• A GROMACS xtc/trr reader, needed for the GROMACS path.
• Verification against gmx rdf/gmx msd on the same trajectory.

Estimate

7–10 days. The xtc reader is 1–2 days of that.