it's best to include the actual log than to retype it and risk mistakes
On Tue, Mar 8, 2011 at 6:58 AM, Jorgen Simonsen <jorgen589.gmail.com> wrote:
> 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 - 04:30:02 PST
