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From: nicoletta liguori <fisico...@gmail.com>
Date: July 26, 2011 5:28:29 PM MDT (CA)
To: x.peri...@rug.nl
Subject: density error bars
Hi,
I'm using Gromacs and its tools to sample some kind of membranes and
characterize their features.
Actually I don't know what to do about error bars.
For example when I calculate the density mass distribution along the
axis parallel to the normal to the
membrane surface I average on all trajectories using g_density_d on
my set contained
in the .xtc file.
Considering that, for what I understood, it makes the average on
time of the density, but without
adding any kind of error (there are no possibilities with this tool)
I tried to check if there are other tools
available to calculate the error bars but seem not to exist!!
For example g_analyze reads directly the already averaged set of
data (in this case) cause the only
possible input is a .xvg file!
So I was thinking to (not yet know how, is my first computational
trial) to calculate the error with a simple
standard deviation (I was thinking to use matlab ), but to do this,
I suppose that
I have to consider all the points indipendent, and to do this
I'd have to look at the autocorrelation function of density itself!
but how to do this??
there are again no tools available
how do you do when u deal with errors?
Thanks for attention and for the help
Nicoletta
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