AMBER Archive (2009)
Subject: [AMBER] errors on reading time series file in WHAM calculation
From: gmail (heptoking_at_gmail.com)
Date: Mon Mar 23 2009 - 19:35:02 CDT
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.
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!!
Shanghai Public health clinical center
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