Hi,
On Wed, Jul 3, 2013 at 4:58 AM, Sindrila Dutta banik
<sindrila.duttabanik.yahoo.com> wrote:
> # wham 1.8 1.2 7 0.01 300 0 meta.dat result.dat
> #Number of windows = 7
> # Correl time is too big for dis7.dat:
> # You have 0 points, correl time 0.001000
> # Bootstrap error analysis will crash
> Error reading time series file dis7.dat
> No data points within histogram bounds [1.800000, 1.200000]
According to the online manual for WHAM:
http://membrane.urmc.rochester.edu/sites/default/files/wham/doc.html
usage is:
wham [P|Ppi|Pval] hist_min hist_max num_bins tol temperature numpad \
metadatafile freefile [num_MC_trials randSeed]
I think the problem is that you have switched the histogram min and
max args. I recommend you consult the documentation carefully before
proceeding.
-Dan
> No data points within histogram bounds [1.800000, 1.200000]
> You need to either change the bounds of your histogram or remove this file from the metadata file.
>
> How to solve this problem? In each file the value of RC is printed after 25 steps (time step 0.001ps). The meta.dat file is as follows:
>
>
> dis7.dat 1.8 0.609725372 0.001
> dis5.dat 1.7 0.609725372 0.001
> dis3.adt 1.6 0.609725372 0.001
> dis1.dat 1.5 0.609725372 0.001
> dis2.dat 1.4 0.609725372 0.001
> dis4.dat 1.3 0.609725372 0.001
> dis6.dat 1.2 0.609725372 0.001
>
> With best regards
>
> Sindrila
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Wed Jul 03 2013 - 07:00:02 PDT
