[gmx-users] Specifying no temperature coupling in contrast to grompp output

[Justin Lemkul]

On 12/7/12 4:06 PM, Andrew DeYoung wrote:
> Hi,
>
> In my .mdp file, I set "tcoupl = no" and "pcoupl = no".  This way, I am
> using the NVE ensemble.  However, when I run grompp using this .mdp file,
> the grompp output includes the following line:
>
> Number of degrees of freedom in T-Coupling group rest is 261.00
>
> My question is, why does the grompp output refer to "T-Coupling" if I have
> set "tcoupl = no"?  Does this make sense?  (I have also _not_ specified
> tc_grps, tau_t, or ref_t in my .mdp file.)
>

More importantly, the group name specified is what is significant.  The "rest" 
group is a generic group that corresponds to everything else that is not 
actually involved.  You will see this in terms of other settings as well, like 
freeze groups or acceleration groups.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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