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

Andrew DeYoung adeyoung at andrew.cmu.edu
Fri Dec 7 22:06:57 CET 2012


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.)

Thanks for your time!

Andrew DeYoung
Carnegie Mellon University

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