Choice of thermostat during production MD: Nosé-Hoover vs. V-Rescale

GROMACS version: 2020.4
GROMACS modification: No

Dear GROMACS User Forum,

Is the combination of Nosé-Hoover thermostat / Parrinello-Rahman barostat preferable over the combination of V-Rescale thermostat / Parrinello-Rahman barostat, during production MD?

Do you have any suggestions on how I should proceed if my system is stable with V-Rescale / Parrinello-Rahman, but not with Nosé-Hoover / Parrinello-Rahman?

Thank you so much for any comments!

Happy New Year & Best Regards,

Both thermostats produce valid canonical ensembles. NH allows for greater fluctuations so if your system is unstable with it, use V-rescale, though with sufficient equilibration, either thermostat should produce a stable simulation.

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