this is fine- it's extremely unlikely for the lowest and highest temperature
to succesfully exchange.
On Fri, Mar 11, 2011 at 12:35 PM, zhihong ke <ebelleke.gmail.com> wrote:
> Dear all,
>
> >From the manual and tutorial of AMBER, it is said that the replicas would
> pair with their right or left neighbors and the replicas of the lowest and
> highest temperature are paired. And it is said that the overall running
> average success rate should be around 0.2. However, in my calculations, the
> last window didn't make any exchange during the first 500 ps. I don't think
> it is due to a bad temperature distribution. There are 4282 atoms in total
> in my system. 16 windows were employed to cover the temperature from 300 to
> 404 K.
>
> This is my output of rem.log:
>
> 1 0.99 337.74 -6318.56 335.00 328.00 0.22 -1
> 2 1.01 313.90 -6600.18 316.00 322.00 0.27 -1
> 3 -1.00 352.49 -6096.50 349.00 349.00 0.22 -1
> 4 -1.00 364.90 -5921.46 364.00 364.00 0.17 -1
> 5 1.01 309.24 -6654.66 305.00 310.00 0.39 -1
> 6 -1.00 365.28 -5864.99 372.00 372.00 0.15 -1
> 7 -1.00 301.87 -6740.95 300.00 300.00 0.37 -1
> 8 -1.00 379.97 -5694.65 380.00 380.00 0.11 -1
> 9 0.99 315.46 -6590.25 310.00 305.00 0.24 -1
> 10 1.01 323.33 -6312.78 328.00 335.00 0.20 -1
> 11 -1.00 338.19 -6276.62 342.00 342.00 0.26 -1
> 12 0.99 324.38 -6492.05 322.00 316.00 0.27 -1
> 13 -1.00 399.92 -5251.98 396.00 396.00 0.10 -1
> 14 -1.00 373.73 -5360.36 388.00 388.00 0.18 -1
> 15 -1.00 354.53 -5992.14 356.00 356.00 0.24 -1
> 16 -1.00 403.98 -5109.01 404.00 404.00 0.00 -1
>
> Does anything I can do to improve the exchange rate for the last window.
> Any help would be appreciated!
>
> Best wishes!
>
> Zhihong
>
>
> --
> Zhihong Ke
> University of Nex Mexico
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Received on Fri Mar 11 2011 - 10:00:04 PST
