[gmx-users] Nose-hoover T-coupling in REMD
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,
>>>> that's the reason why I used it. I wonder whether v-rescale can also get
>>>> 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
> > 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:
> Thanks a lot!
> Massimo Sandal, Ph.D.
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