On 30/12/2011 1:06 AM, leila karami wrote:
Dear gromacs users
I want to calculate error estimates using block averaging for output
from g-dist
(distance between donor atom of protein and acceptor atom of dna).
I used g_analyze -f dist.xvg -ee
there are 3 columns in output file.
anyone give me more explain about these columns?
Have you read g_analyze -h and perhaps consulted the reference you can
find there?
Mark
how to explicate and interpret these data?
In the one of the my output files, I encountered
Read 1 sets of 1252 points, dt = 0.0119951
std. dev. relative deviation of
standard --------- cumulants from those of
set average deviation sqrt(n-1) a Gaussian distribition
cum. 3 cum. 4
SS1 7.918456e+00 2.788148e+00 7.882919e-02 -0.717 -0.202
Back Off! I just backed up e11grey.xvg to ./#e11grey.xvg.2#
Warning: tau2 is longer than the length of the data (15.0059)
the statistics might be bad
invalid fit: e.e. nan a 2.07331 tau1 3.99138 tau2 183052
Will fix tau2 at the total time: 15.0059
a fitted parameter is negative
invalid fit: e.e. nan a 16.5523 tau1 10.8852 tau2 15.0059
Will use a single exponential fit for set 1
Set 1: err.est. 1.26673 a 1 tau1 1.54994 tau2 0
how to fix that?
Best regards
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