Re: calculating replica exchange acceptance ratio

From: Chitrak Gupta (chgupta_at_mix.wvu.edu)
Date: Mon Jan 25 2016 - 09:58:31 CST

Now I see why I had the confusion before. For some reason, both the
temperatures are being shown the same in the output of the pdes.tcl code. I
am copy-pasting part of the result here.

EXCHANGE_RATIO 300 300 29 50 0.58
EXCHANGE_RATIO 300 300 25 50 0.5
EXCHANGE_RATIO 300 300 30 50 0.6
EXCHANGE_RATIO 300 300 31 50 0.62
EXCHANGE_RATIO 300 300 23 50 0.46

Shouldn't these temperatures be different?

On Mon, Jan 25, 2016 at 9:21 PM, Chitrak Gupta <chgupta_at_mix.wvu.edu> wrote:

> Hi Norman,
>
> The history file columns look like this
>
> 100 0 300 -80595.06905838488
> 200 1 300 -80394.8947269207
> 300 1 300 -80396.61219236573
> 400 0 300 -80633.88125895151
> 500 0 300 -80446.22636982969
> 600 0 300 -80231.83412244706
>
>
> I believe the ordering is Step #, Replica #, Temperature, Energy. Is that
> what it used to be when you wrote the code?
>
>
> Also, thanks for the explanation on the temperature. That makes sense now--001a113fd3e2f20d32052a2aa30d--

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