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Release v2.14.0
Changed
-
No packaged mdp uses a Berendsen thermostat or barostat any more, and every one of
them now passesgromppwith 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_tis
unchanged at 0.1 ps. -
Constant-pressure stages no longer use the Berendsen barostat.
npt.mdp,
drag-npt.mdpandrelax-npt.mdpnow use C-rescale, which samples a correct NPT
ensemble and is robust far from equilibrium; Berendsen is neither, and Gromacs has said
so at everygromppsince 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 ---grompperrors outright --- sodeformand
clampedshearnow 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_pis 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.