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Release v2.11.5

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@github-actions github-actions released this 26 Sep 14:24
· 42 commits to main since this release

Fixed

  • A ring cure relaxed and equilibrated against the wrong topology. Gromacs reads
    the topology from disk; form_rings changes it only in memory and writes nothing.
    close_rings writes one per ladder stage, so after the rings were formed the newest
    file on disk was still the ladder topology --- restraints in place at
    kb = 3e5, and the new C-N bonds not yet present. relax and equilibrate both
    grompp'd against it. Only settle and the ladder itself wrote what they ran.

    Counted on one iteration of 89 rings: ringclose-1-6.top carries 267 type-6
    restraints, exactly 3 per ring, and 11880 bonds; the post-formation ring-1.top has
    0 restraints and 12147 bonds. The command issued was
    grompp -c ringrelax-1-npt.gro -p ringclose-1-6.top --- current coordinates against a
    stale topology, because each mdrun refreshes the coordinate file and nothing refreshed
    the topology.

    So for the whole 100 ps equilibration the rings were held together by restraints
    rather than bonded, with the ladder ending around 0.229 nm against its 0.150 nm
    target, meaning those restraints were still loaded. Successful runs carried a
    Harmonic Pot. term of 2.1e5 kJ/mol throughout. One failure reached 775 K in a 300 K
    stage at -57429 bar with 1809 LINCS warnings, which is that restraint energy coming
    out.

    Every MD stage now writes the topology it is about to run. relax has had this
    defect since the ring cure was introduced
    , and equilibrate since 2.11.4, so box
    and density traces from any ring-cure build to date are not trustworthy and need
    re-measuring. Conversion, ring counts and the threading filter are unaffected ---
    all are decided before this stage runs.