barostat

akohlmey akoh... at gmail.com
Wed May 2 20:46:58 CEST 2007


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)




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