No sorry for the misunderstanding
so the highest and lowest have exchange rates of ~ 30 % but stays 70%
in its own state and the rest has 60 % for an example
320 -> 300 30%
320 -> 340 30%
320 -> 320 40 %
I was puzzled by the number in the rem.log where 0.0 exchange but I
think this was answered in the previous mail but code issues.
On Tue, Mar 8, 2011 at 12:49 PM, Carlos Simmerling
<carlos.simmerling.gmail.com> wrote:
> 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
> again.
> On Tue, Mar 8, 2011 at 5:02 AM, Jorgen Simonsen <jorgen589.gmail.com> 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 - 04:00:03 PST
