<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear Gromacs Specialists,</div><div><br></div><div>I have one problem about g_analyze -ee, May I ask you to help me, Please?</div><div>When I do this program as "g_analyze -f .....xvg -av -ee", it is as followed:</div><div><br></div><div>Read 4 sets of 83001 points, dt = 6<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 1.811675e+00 1.585145e-02 5.502120e-05 0.416 0.334<br>SS2 1.476938e+00 5.370597e-02 1.864162e-04 0.011 -0.009<br>SS3 1.482869e+00 5.208019e-02 1.807730e-04 -0.010 -0.034<br>SS4 1.475204e+00
5.259068e-02 1.825449e-04 0.012 -0.089<br><br><br>Back Off! I just backed up average.xvg to ./#average.xvg.2#<br>Set 1: err.est. 0.000400002 a 0.402275 tau1 14.2321 tau2 255.692<br>Set 2: err.est. 0.002757 a 0.870111 tau1 592.695 tau2 1081.59<br>Warning: tau2 is longer than the length of the data (498000)<br> the statistics might be bad<br>invalid fit: e.e. 0.476411 a 0.999161 tau1 572.985 tau2 2.48396e+10<br>Will fix tau2 at the total time: 498000<br>Set 3: err.est. 0.00341541 a 0.998996 tau1 571.479 tau2 498000<br>Set 4: err.est. 0.00360836 a 0.984581 tau1 578.453 tau2 39087.7<br><br></div><div><br></div><div>Then, I studied this article: J. Chem. Phys. 116, 209 (2002)<br>In it
has been written " There are restrictions on the range of the fitting parameters: "a" should be between 0 and 1 and "tau1" and "tau2" should be larger than 0. When the longest correlation time, "tau2" , is longer than the averaging interval and "(1-a) tau2" is not negligible compared to "a tau1" , there is not enough statistics to estimate the error."</div><div><br></div><div>I thought that my problem is related to frequency to write coordinates and the other outputs to output trajectory file, then I changed it from 200 to 2000 in md.mdp file, but when I did g_analyze, again I took warning as following:</div><div> <br>Read 4 sets of 8001 points, dt = 60<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 1.811686e+00 1.577702e-02 1.763924e-04 0.422 0.376<br>SS2 1.476945e+00 5.345846e-02
5.976838e-04 0.004 -0.014<br>SS3 1.482819e+00 5.253597e-02 5.873700e-04 0.002 -0.034<br>SS4 1.475254e+00 5.289252e-02 5.913564e-04 0.021 -0.084<br><br><br>Back Off! I just backed up average.xvg to ./#average.xvg.1#<br><br>Back Off! I just backed up errorgyrate1.xvg to ./#errorgyrate1.xvg.1#<br>Set 1: err.est. 0.000415045 a 0.741181 tau1 93.389 tau2 374.375<br>Set 2: err.est. 0.00283072 a 0.964747 tau1 629.293 tau2 1869.63<br>a fitted parameter is negative<br>invalid fit: e.e. 0.0025708 a 1.01686 tau1 576.241 tau2 663.907<br>Will fix tau2 at the total time: 480000<br>Set 3: err.est. 0.00469726 a 0.997164 tau1
558.935 tau2 480000<br>Set 4: err.est. 0.00371208 a 0.969329 tau1 551.965 tau2 21102.3</div><div><br></div><div>I don't know that where is my mistake and what thing should I change for fix of this warning!</div><div><br></div><div>Please help me.</div><div>Best Regards</div><div>Dina</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div></div></div></body></html>