[AMBER] errors on reading time series file in WHAM calculation

From: gmail <heptoking.gmail.com>
Date: Tue, 24 Mar 2009 00:35:02 +0000

Dear Amber users:
    Recently I am learning to do some PMF calcautions on a big enzyme.
I found the WHAM program very useful.
I installed it and tried to do distance related PMF calcuation.
However, I encountered a problem with reading time series file.
The simulation program I used is AMBER9. It dumps a time serie file like this.

       0 7.586
      10 7.639
      20 7.680
      30 7.617
      40 7.645
      50 7.600
      60 7.491
      70 7.477
      80 7.529
      90 7.513
I typed in a command like this:
./wham 7.40 7.65 0.01 0.01 300.0 0 metafile wham_trial.out

however, wham gave an error message saying :

 Error reading time series file ./7.5.data
No data points within histogram bounds [7.400000, 7.650000]

But it's very clear my distance is within the 7.40-7.65 bound.

I really don't know the reason for that, And I have searched the AMBER mailing list archive for clue but with no
similar posts there.

 Please give me a clue!!

Best Regards

Xiaonan Zhang

Shanghai Public health clinical center

Shanghai China

Received on Wed Mar 25 2009 - 01:12:18 PDT
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