Each set is one linear history of immutable versions. A type code never changes meaning within a set: a correction is a new type, and the old one is marked superseded rather than edited or removed, so a topology built against any version can always be read against it. The engine files (GROMOS GXX, and GROMACS's nonbonded parameters) are generated from a version.
GROMOS 54A7 as served by the ATB
| Version | Origin | Actor | Released | Notes | sha256 | Masses | Bonds | Angles | Impropers | Torsions | LJ types | Mixed LJ pairs |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| v7 head | library_publish | atb | 2026-11-07 06:12:40 | 54A7-ATB v7: k-rederived bond/angle (build 21 + WP 2) with theta0 refit b21v2, plus dihedral-refit torsions (511); extra changes torsion_changes.json sha256 c71b688605f12737d0b21e2ccb2d82910b1d5750cb8b2b42953b7d0b27d19a17 {"add": {"torsion": 511}} | b3632f63b63b | 24 | 4,709 | 2,797 | 5 | 1,456 | 82 | 3 |
| v6 | hand | atb | 2026-11-04 12:30:12 | Withdraw the 23 bond/angle types over core PARAMETER_SANITY_LIMITS (13 qm2 update_ifp rows, 10 library rows from 1-3-molecule motifs); owner 2026-11-04. Audit: atb_bonded_motifs docs/publish_sanity_checks_plan.md | c31f73f4dd3f | 24 | 4,064 | 2,438 | 5 | 943 | 82 | 3 |
| v5 | archetype_publish | atb | 2026-10-30 10:32:04 | live fix: 11 archetypes refit after the mm_dihedral_profiles mtb-shadowing fix (gromos_job_wrapper 578c5f04); ledger dihedral-basis-refit | e9366624ce0d | 24 | 4,064 | 2,438 | 5 | 943 | 82 | 3 |
| v4 | library_publish | atb (owner go 2026-10-28) | 2026-10-29 06:34:53 | bonded cutover day step 4 | a48c8684e8b3 | 24 | 4,064 | 2,438 | 5 | 930 | 82 | 3 |
| v3 | import | atb | 2026-10-28 17:31:39 | final import before the bonded cutover (day step 2) | 05c26d147ab9 | 24 | 261 | 772 | 5 | 833 | 82 | 3 |
| v2 | import | atb | 2026-10-28 12:04:07 | resync before bonded cutover prep (qm2 update_ifp appends since v1) | d4efb88f2b41 | 24 | 261 | 762 | 5 | 833 | 82 | 3 |
| v1 | import | atb | 2026-10-20 12:06:12 | synced from atb.ifp 54A7/GXX | 7c226546d5d8 | 24 | 261 | 693 | 5 | 833 | 82 | 3 |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
