ClyA-AS — geometry, fixed charge, and validation targets¶

ClyA-AS — geometry, fixed charge, and validation targets (overview) - The ClyA-AS pipelines from structure to geometry, charge and mesh, and the numeric validation targets.
1. Geometry pipeline, as executed - The geometry pipeline as executed, with measurements on the MD archive, the contour script and 2WCD.
2. Model geometry and conventions - The model geometry and its conventions, with the bilayer profile and the ion-exclusion shell measured.
3. Fixed-charge pipeline - The fixed-charge pipeline: the delivered table, the 1.25 % aliasing and the closed-form kernel.
4. Mesh - The mesh of the ClyA-AS reference case.
5. Solver and sweeps - The solver and sweep settings of the reference case.
6. Validation targets - The validation targets: transport number, radial potential, conductance, rectification and electro-osmosis.
7. Stated limitations and caveats - The limitations and caveats the source work states.
8. Gaps and ambiguities (questions for the author) - Gaps and ambiguities in the source, as questions for the author.
Tier-1 test evidence: contours and charge deposition (WP45 item 20) - What the Tier-1 tests of contours and charge deposition establish, recorded at WP45 item 20.
Tier-1 test evidence: the derived dielectric's transition (WP45 item 21) - What the Tier-1 tests of the derived dielectric's transition establish, recorded at WP45 item 21.
Tier-1 test evidence: the VAL-05 harness and its closed forms (WP45 item 24) - What the Tier-1 tests of the VAL-05 harness and its closed forms establish, recorded at WP45 item 24.
Tier-2 test evidence: quadrature gates, the exclusion shell and the contour (WP45 item 25) - What the Tier-2 tests of quadrature gates, the exclusion shell and the contour establish, recorded at WP45 item 25.
Tier-3 test evidence: the charged-tube sweep, the table's margin and the ClyA-AS prediction (WP45 item 27) - What the Tier-3 tests of the charged-tube sweep, the table's margin and the ClyA-AS prediction establish, recorded at WP45 item 27.