[gmx-users] g_analyze -ee

[Mark Abraham]

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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