Dear Amber user,
I have a question on MD theory. I am not a physicist, so please excuse
me if I make any wrong statements.
As far as I know ergodicity is defined for the microcanonical ensemble
(NVE). For a simulation of such an ensemble this implies that the longer
I run a simulation (or by changing starting conditions), the more
portions of my phase space I will sample.
Are MD simulations of an NVE ensemble ergodic? What about NVT and NPT
ensembles then?
If possible could you refer me to some further reading?
Best,
Andy
--
M.Sc. Andreas Tosstorff
Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
Department Pharmazie
LMU München
Butenandtstr. 5-13 ( Haus B)
81377 München
Germany
Tel.: +49 89 2180 77059
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Received on Wed Jun 21 2017 - 02:30:02 PDT
