[gmx-users] NVE+NVE: Two groups: one with Tcouple while the other one not

[Vitaly V. Chaban]

Sure.

N2 heats the large moleculle which dissipates heat much more slowly and
does not have a thermostat to help it.




On Thu, Sep 10, 2015 at 9:09 PM, Guiyuan Mo <gmo at purdue.edu> wrote:

> Hi,
>
>
> I am modelling a box with two groups of molecule: N2 and C12H26.
> 1. Initially, NVT was used for both:
>
> ; Temperature coupling is on
> Tcoupl = nose-hoover
> tau_t = 1.0 1.0
> tc-grps = N2 nC12
> ref_t = 450 300
>
>
> 2. Then I turned off the Tcoupl for nC12 (by setting tau_t = -1):
>
> ; Temperature coupling is on
> Tcoupl = nose-hoover
> tau_t = 1.0 -1
> tc-grps = N2 nC12
> ref_t = 450 300
>
>
> What I expected was that nC12 was heated up by N2. However the system
> temperature would go much higher than 450K... We know this is not true.
>
>
> Does anyone can help me? Is there something wrong or needed to take care
> when using tau_t = -1? Thanks.
>
>
> Best,
> Mo
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