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

[Mark Abraham]

On 22/12/2010 5:44 PM, Qin Qiao wrote:
> Dear all,
>
> I posted yesterday but didn't get answer..I guess it's due to my wrong 
> approach to ask. I would like to explain more and hope I would get 
> your help.
>
> I'm doing an REMD, and want to have a strong temperature coupling to 
> make sure every replica is at its target temperature. I guess I could 
> do it by setting tau_t small in the Nose-hoover T coupling, but there 
> will come the warning in Gromacs.
>
> I maxwarned the warning to proceed, and find the temperature is ok, 
> but I am not sure whether it will introduce some artifacts in the 
> simulation and what kind of artifacts. Could you tell me? Thanks a lot.

The temperature coupling algorithms are discussed in the literature, 
when they were derived (citations in GROMACS manual) and subsequently. I 
suggest you do your own homework there. The use of REMD is more or less 
irrelevant to the trade-offs when deciding what temperature coupling 
scheme to use.

Mark

>
> Best,
>
> Qin
>
> 2010/12/21 Qin Qiao <qiaoqin47 at gmail.com <mailto:qiaoqin47 at gmail.com>>
>
>     Dear all,
>
>     I wonder what will happen in Nose-hoover coupling when tau_t = dt
>     * nsttcouple, while nsttcouple = nstlist. (I used -maxwarn 1 to
>     ignore the Gromacs warning)
>
>     I tried this setting, to find the temperature is OK, but I am not
>     sure whether it will introduce some artifacts in the simulation
>     and what kind of artifacts. Could you tell me? Thanks in advance.
>
>     Best,
>
>     Qin
>
>
>

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