[gmx-users] umbrella histograms

[Gavin Melaugh]

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.

Cheers

Gavin

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
>
>