Gavin,
thank you for plotting the sampling by the time. Looks like this isn't
a two state problem. Can you also show a histogram image on-list
please? Just a histogram of the sampled distances.
Thanks,
Chris.
Sorry forgot to attach the files
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
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