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
