Hi,
I am trying to calculate a PMF for an ion along a channel. Everything went OK,
but when I used g_wham I got a profile with strange dimensions for the x-axis.
What are the boundaries g_wham is using for calculating the units of x-axis?
I have used:
g_wham -it tpr-files.dat -if pullf-files.dat -o file_output.xvg -hist
file_histo_output.xvg -unit kCal -cycl yes
(version 4.0.7)
and the units I got in the x-axis are determined by the boundaries:
"Determined boundaries to 0.000035 to 2.603290 "
Which are these units? nm?
The z coordinate for my ion explores at least 5 nm!!
I am a bit confused about that.
Any help will be appreciated.
Thanks a lot for your help in advance!
Best wishes,
Dr.Rebeca Garcia
Santiago de Compostela University
Spain
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