barostat

akohlmey akoh... at gmail.com
Wed May 2 23:30:42 CEST 2007


On May 2, 4:36 pm, "Nichols A. Romero" <naro... at gmail.com> wrote:
> 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.

simply put, a barostat is a 'thermostat for pressure'. ;-)

> 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

you set the temperature with &MOTION&MD&TEMPERATURE, right?

now the pressure would be &MOTION&MD&BAROSTAT&PRESSURE.

both have &NOSE as a subsection with the options to the N-H chains.

cheers,
   axel.

> 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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