[gmx-users] umbrella histograms

Gavin Melaugh gmelaugh01 at qub.ac.uk
Thu Aug 19 12:32:56 CEST 2010

Hi Chris

Sorry for the delay. Please find attached a plot of distance between the
centres of mass of two molecules (also scatter) using umbrella sampling
at a distance of 2.35 nm. As I said before the g_wham program gives me
back a histogram with two peaks. I can see from the scatter plot why
this is the case as there are higher concentrations of point at the
extremities. What I don't understand is why this behaviour occurs above
2nm and not below. I have set all cut-offs to zero and am using no pbc.



chris.neale at utoronto.ca wrote:
> Your language was not rude, but I did get frustrated after twice
> asking you to perform an analysis and twice being ignored. My advice
> still stands: plot the deviation vs. time and report back to the list.
> Chris.
> -- original message --
> Cheers and thanks for the suggestions.
> P.S. I hope you don't think that the previous msg was in anyway rude. It
> was actually a genuine question :)
> Cheers
> GAvin

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