[CP2K:34] Re: barostat

Juerg Hutter hut... at pci.uzh.ch
Thu May 3 08:50:02 CEST 2007


Hi

the implementation in CP2K is a newer variation of the
algorithm outlined in this paper

@article{Martyna_1994_a,
     author = {G. J. Martyna and D. J. Tobias and M. L. Klein},
     title  = {Constant-pressure molecular-dynamics algorithms},
     journal = {Journal of Chemical Physics},
     volume = {101},
     pages  = {4177--4189},
     year   = 1994
}

For the true technical details you have to ask Chris,
who did the implementation.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Wed, 2 May 2007, Nichols A. Romero 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.
>
> 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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