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