[gmx-users] Question about Berendsen thermostat and Nose-Hoover temp coupling

chris.neale at utoronto.ca chris.neale at utoronto.ca
Wed Jul 23 05:16:21 CEST 2008

Thanks David for sharing your knowledge, especially the note that for  
further information one can refer to the literature that was written  
around the time that these thermostats were released. I have a  
question though:

> by the way it is also true that if you use a thermostat or barostat  
> then although long time averages are equivalent to averages in the  
> NVT or NPT ensemble strictly the dynamics is no longer valid as
> a Newtonian trajectory so you should not derive dynamic properties  
> from such trajectories.

Have you seen any information to suggest that this is actually a  
non-trivial concern? That is, given static point charges, an empirical  
LJ force, short cutoffs, etc., do you believe that the application of  
nose-hoover, berendsen, or even the arbitrary velocity rescaling  
significantly degrades the quality of the obtained dynamics?


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