[gmx-users] Large fluctuation of protein temperature with nose hoover thermostat

[Omer Markovitch]

The group PROTEIN isn't very large as the group NONPROTEIN, therefore its
total kinetic energy fluctuates more.
--Omer.

On Wed, Sep 16, 2009 at 12:10, Stephane Abel <Stephane.Abel at cea.fr> wrote:

> tc-grps = Protein Non-Protein ; two coupling groups - more accurate
> tau_t = 0.4 0.4 ; time constant, in ps
> ref_t = 310 310 ; reference temperature, one for each group, in K

Energy Average RMSD Fluct. Drift Tot-Drift
>
> -------------------------------------------------------------------------------
> Temperature 310 2.46886 2.46886 6.12135e-07 0.0171398
> T-Protein 310 32.1134 32.1117 -4.10352e-05 -1.14898
> T-Non-Protein 310 2.47549 2.47548 8.55869e-07 0.0239643
>
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