[CP2K:33] Re: barostat

[Nichols A. Romero]

Axel,

I know very little about the Nose-Hoover chains. (My background is not in
MD, but solid-state DFT).
I thought the only option for controlling the pressure was the barostat.

How do I control the pressure with Nose-Hoover chains? If you can provide me
with the appropriate
background reference that would help. I also simple don't see the
appropriate key word to set the
pressure with the chains.

On 5/2/07, akohlmey <akoh... at gmail.com> wrote:
>
>
> On May 2, 2:40 pm, "Nichols A. Romero" <naro... at gmail.com> wrote:
> > Hi,
> >
> > Sorry for all my questions.
> >
> > I am interested in NPT dynamics simulation. I would like to understand
> how
> > this is implemented.
> > MD&NOSE is the NoseHoover Thermostat chains (for use with NVT), while
> > MD&BAROSTAT
> > seems to have its own thermostat. So the barostat has its on thermostat,
> and
> > NoseHoover
> > Thermostat chains (MD&NOSE) should not be used in conjuction with the
> > MD&BAROSTAT?
>
> hi nick,
>
> have you considered the fact, that you can use nose-hoover
> chains also to control the pressure?
>
> cheers,
>    axel.
> >
> > Thanks for all your help.
> >
> > --
> > Nichols A. Romero, Ph.D.
> > 1613 Denise Dr. Apt. D
> > Forest Hill, MD 21050
> > 443-567-8328 (C)
> > 410-306-0709 (O)
>
>
> >
>


-- 
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
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