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

[Qin Qiao]

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.

Best,

Qin

2010/12/21 Qin Qiao <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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