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 - 10:00:03 PST
