Re: [AMBER] acceptance probabilities remd

From: Carlos Simmerling <>
Date: Tue, 8 Mar 2011 06:49:14 -0500

the reported acceptance probabilities are for that replica being exchanged
"up" in temperature space. for the highest temperature, it corresponds to
being exchange with the lowest. This is simply for code convenience, and
normally one does not get exchanges from highest to lowest. You say that
your highest T has a 70% exchange success, which leads me to believe that
something is not right with your setup. We can't comment on that since you
haven't described it.

perhaps you can include the last few steps of the remlog file if you email
On Tue, Mar 8, 2011 at 5:02 AM, Jorgen Simonsen <> wrote:

> Hi
> 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,
> Thanks
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Received on Tue Mar 08 2011 - 04:00:02 PST
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