[gmx-users] g_analyze -ee

leila karami karami.leila1 at gmail.com
Sat Dec 31 09:10:45 CET 2011


Dear all

I used g_analyze -f dist.xvg -ee

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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