[gmx-users] Question about Berendsen thermostat and Nose-Hoover temp coupling

[mon_sharma at research.iiit.ac.in]

Hi Lin!

I personally feel increasing the temperature in increments better than 
giving sudden temperature jump to protein. Regarding temp coupling, both 
have their limitations. Berendsen is a weak coupling, so can be used for 
initial runs. Later you can use Nose-Hoover after the proper 
equilibration is done. However, in case of Nose-Hoover, you might have to 
select the tau_t carefully, or you will get very large oscillations.

PS: Others please do correct me, if I will be thinking a bit wrong 
somewhere.

Cheers!
Monika


  On Mon, 21 Jul 2008, Chih-Ying Lin wrote:

> Hi
> My system has been dealt with minimisation and the system was kept
> constant at 0 K.
>
> Then, I want to increate the temperature to 300 K using the Berendsen
> thermostat.
> Should I increase the temperature of the system step by step... ?
> increase temp  from 0 K to  50 K
>                             51 K - 100 K
>                           101 K - 150 K
>                           151 K - 200 K
>                            201 K - 250 K
>                            251 K - 300 K     seperately?
>
>
> or increase temp from 0 K to 300 K at one time?
>
>
> After the temperature of the system reaches 300 K, should I use
> Nose-Hoover temperature coupling to keep the system at the
> equliibration on 300 K?
>
> I have read manual though.....
> Thanks a lot
>
> Lin
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