[gmx-users] Parrinello-Rahman vs. Nose-Hoover

[Mark Abraham]

Hi,

Why should it be used? :-)

Mark

On Tue, 28 May 2019 at 23:28, Anh Vo <atv55 at msstate.edu> wrote:

> Hi all,
>
> In GROMACS Manual, it is said that "In most cases Parrinello-Rahman
> barostat would be combined with the Nose-Hoover thermostat as the most
> practical choice", and I see that Nose-Hoover algorithm is only available
> for temperature coupling, not pressure coupling. Why is Nose-Hoover not
> used for pressure coupling in GROMACS?
>
>
>
> Thank you very much.
>
>
>
> Best regards,
>
> Anh Vo
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