[AMBER] acceptance probabilities remd

From: Jorgen Simonsen <jorgen589.gmail.com>
Date: Tue, 8 Mar 2011 11:02:59 +0100


I am monitoring my remd simulation where I have used exponential
scaling of the temperatures. I do not think I have gain detailed
balance in my system for the acceptance probabilities. From the
rem.log file I am count the same state for example my starting
temperature 300 K becomes 70% as well as my end state temperature 500
K 70 % - the temperature in between has probabilities of staying in
the same state 40 % of the times now they have two neighbors so their
exchange is the same ~ 30 % but to higher and lower temperature hence
only 40% in its own state but should this be the same for all?

Any help appreciated,


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Received on Tue Mar 08 2011 - 02:30:02 PST
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