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NVT or NPT ensemble strictly the dynamics is no longer valid as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?
Thanks,
Chris.
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