[gmx-users] single component temperature coupling

[Quyen V. Vu]

Hi,
Read the point " what not to do" here
http://www.gromacs.org/Documentation/Terminology/Thermostats

On Mon, Nov 25, 2019 at 5:53 PM Chong Teng <cteng at fsu.edu> wrote:

> Dear gmx user,
>
> I’m trying to study the thermal property of the liquid, and I have some
> trouble with equilibrium before I applied different temperature gradient.
> First I used flat bottom posres function confine 2nm thickness of the
> solvents (acetonitrile) at both end of the 5, 5, 100nm box. Then I did the
> semiisotropic NPT 1ns equilibrium at 300K 1bar. I get temperature of all 4
> components(acetonitrile, water, Na, Cl)  and pressure on all x, y, z
> stable. It looks perfect until I tried to run the NVT with temperature
> coupling only at both two ends of the  box. It turns out the temperature of
> the other 3 components in the middle (water, Na, Cl) keep dropping to
> around 290K.
> Below is my t-coupling setting :
>
> tcoupl                  = nose-hoover
>
> tc-grps                 = ACN SOL NA CL   ;
>
> tau_t                   = 10 -1 -1 -1
>
> ref_t                   = 300 300 300 300
>
> Could anyone tell me if there is anything I could make this system
> working? Or it is just wrong to use single tc-group in nvt ensemble.
>
> Yours sincerely
>
> Chong Teng
>
>
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