[gmx-users] Nose-hoover T-coupling in REMD

Qin Qiao qiaoqin47 at gmail.com
Sun Jan 9 09:14:45 CET 2011


2010/12/26 ms <devicerandom at gmail.com>

> On 25/12/10 02:12, Qin Qiao wrote:
>>>
>>>  Thanks a lot!
>>>>
>>>> It says Nose-hoover coupling generates the correct canonical ensemble,
>>>> and
>>>> that's the reason why I used it. I wonder whether v-rescale can also get
>>>> the
>>>> correct ensemble. Could you tell me?
>>>>
>>>>
>>> As far as I know v-rescale should generate a correct ensemble.
>>>
>>
> On 25/12/10 12:40, Qin Qiao wrote:
> > I'm not sure, since actually kinetic energy should have fluctuation, and
> the
> > v-rescaling may suppress the fluctuation..
> >
>
> (PLEASE don't top post!!)
>
> Well, the thermostat author, who I happen to know, says it generates the
> right ensemble. :) I'm not an expert so I can't say if it's true, but if you
> like you can read the original papers, linked here:
>
>
> http://sites.google.com/site/giovannibussi/Research/algorithms#TOC-A-stochastic-velocity-rescaling-the
>
> cheers,
>
> m.
>
> Thanks a lot!

Qin

> --
> Massimo Sandal, Ph.D.
> http://devicerandom.org
> --
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