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

[Qin Qiao]

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?

I'm quite curious how to choose the frequency of the T-coupling in REMD.
Though it seems the higher the frequency, the more accurate T will be, I
wonder whether it will get artifacts for in MD run.. since the warning in
Gromacs says tau_t should be 20 times bigger than dt*nsttcouple..

Best,

Qin

2010/12/25 David van der Spoel <spoel at xray.bmc.uu.se>

> On 12/24/10 6:40 PM, ms wrote:
>
>> On 24/12/10 12:26, David van der Spoel wrote:
>>
>>  I'm not an expert, but isn't Berendsen usually not used because it
>>>> doesn't give a correct ensemble? I may be partial because I personally
>>>> know Giovanni Bussi, but it seems from what I've heard that v-rescale is
>>>> the best choice usually.
>>>>
>>>>  V-rescale is a good choice. Berendsen not only gives you the wrong
>>> ensemble but it also biases the energy distribution to lower energies.
>>>
>>
>> Out of curiosity: why is it still supported in GROMACS? Wouldn't lead to
>> less confusion if it is removed? :)
>>
>>  It's still useful for equilibration, e.g. gas to liquid conversion.
>
> --
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Professor of Biology
> Dept. of Cell and Molecular Biology, Uppsala University.
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