Microscopic pKa

30-60 minutesPaperCodeNeed Code Links

Site-specific microscopic pKa values

Readiness

Readiness: Need Code Links
Smoke: not_tested
Artifacts: not_applicable
Production: workflow_source_needed
Storage: <5
Strategy: shared QM CPU SIF candidate pending workflow/source clarification
Next: Find and record an actual microscopic-pKa workflow source or Tamarind implementation spec before building a runner; if obtained, use the shared QM CPU SIF type for validation.

No obvious large model/database dependency identified; validate upstream docs before install. 2026-07-05 SOP batch recheck: backend inventory found no staged microscopic-pka runner/workflow/QM SIF/artifacts. Psi4 link alone does not define a full microscopic pKa workflow; needs workflow clarification before adapter work. Kept Smoke Pending. 2026-07-05 18:29 +08:00 backend re-audit: only Psi4 link/workflow clue exists, but no reproducible microscopic-pKa workflow/source/calibration is documented; analogous macroscopic-pka was already reclassified because Psi4 alone is insufficient. Reclassified from Smoke Pending to Need Code Links.