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Release v2.14.0

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@github-actions github-actions released this 30 Sep 18:15
· 16 commits to main since this release

Changed

  • No packaged mdp uses a Berendsen thermostat or barostat any more, and every one of
    them now passes grompp with zero warnings
    --- which none of them did before.

  • Every temperature-coupled stage now uses the V-rescale thermostat. All seven
    packaged mdps used Berendsen, which Gromacs deprecates in the same breath as the
    barostat: "does not generate the correct kinetic energy distribution." That is every
    stage htpolynet runs, including the ones that produce published densities and
    transition temperatures. Same cause as the barostat, and the same remedy; tau_t is
    unchanged at 0.1 ps.

  • Constant-pressure stages no longer use the Berendsen barostat. npt.mdp,
    drag-npt.mdp and relax-npt.mdp now use C-rescale, which samples a correct NPT
    ensemble and is robust far from equilibrium; Berendsen is neither, and Gromacs has said
    so at every grompp since 2025 --- unheard, because those warnings were being
    discarded (fixed in 2.13.0). This covers densification, precure and postcure
    equilibration, the CURE relax and drag ladders, and the ring cure's relax and
    equilibrate.

    The deformation stages are the exception: they force pcoupltype = anisotropic, which
    C-rescale does not support at all --- grompp errors outright --- so deform and
    clamped shear now set Parrinello-Rahman, which does support it and also samples
    the right ensemble. Isochoric shear has no barostat and is unaffected.

    This changes the sampled ensemble. Densities, glass-transition temperatures and
    moduli from earlier versions are not strictly comparable with ones produced now. That
    cost is deliberate and was taken on Cameron's decision, in the same spirit as the 2.7.0
    constraint change. tau_p is unchanged at 0.5 ps, so that if anything proves unstable
    there is only one variable to look at; it is the first knob to try.

    A test now fails if any packaged mdp reintroduces a deprecated barostat, or pairs
    C-rescale with the anisotropic coupling it cannot do.