[gmx-users] BAR histogram results

Sonia Aguilera sm.aguilera37 at uniandes.edu.co
Sat Feb 2 00:07:24 CET 2013


I just finished a FE calculation using the BAR method. This is the plot of
my histogram.xvg file:


It is my understanding that data must be overlaped in order to get adequate
sampling (I have been following Justin Lemkul's tutorial

However I have a few questions (First two must be really simple, but I just
have not been successful):
1. How can I plot the ∂H/∂λ values separately from the ΔH values? I have
been trying, but I'm not really an expert using xmgrace. 
2. I also tried to plot this data using gnuplot. However, this program does
not distinguishes between diferent leyends, as in the xmgrace plot. Is there
any way for plotting the this data using this program?
3. Comparing my plot with the one on the tutorial, something is wrong with
my sampling. I have been trying to understand Bennett's paper, but I have
not been successful. Can someone explain to me the meaning of the values in
each axis? How should I interpret this data? What can I do to improve my

Thank you in advance, 

Sonia Aguilera

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