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
--
========================================
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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