[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
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.)
Thanks for your time!
Andrew DeYoung
Carnegie Mellon University
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