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

[Anh Vo]

Hi,

Previously, as my colleague performed the same simulation with me (POPC
bilayer membrane under equibiaxial tension) in LAMMPS, he could use
Nose-Hoover for both temperature and pressure coupling. But in GROMACS when
I tried to re-do what he has done, I could not use Nose-Hoover for pressure
coupling. GROMACS just allows me to choose among Berendsen,
Parrinello-Rahman, Isotropic or MTTK options. And in the manual it is said
that "In most cases Parrinello-Rahman barostat would be combined with the
Nose-Hoover thermostat as the most practical choice". Hence, I don't know
why that is the most practical choice?
And *why is Nose-Hoover not used for pressure coupling in GROMACS as it is
used in LAMMPS?*

Thank you a lot.

Best,
Anh Vo


>
>  -----Original Message-----
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> Message: 3
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> Date: Wed, 29 May 2019 00:51:41 +0200
>
> From: Mark Abraham <mark.j.abraham at gmail.com>
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>
>
> Hi,
>
>
>
> Why should it be used? :-)
>
>
>
> Mark
>
>
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> On Tue, 28 May 2019 at 23:28, Anh Vo <atv55 at msstate.edu> wrote:
>
>
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> > 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
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> > Nose-Hoover not used for pressure coupling in GROMACS?
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> >
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> >
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> >
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> > Thank you very much.
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> >
>