<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear Prof.</div><div><br></div><div>I computed the total radius gyration and the radius of gyration in x, y and z directions that all of them are into one file named gyrate.xvg. Then I want to calculate error estimate for all of them separately. I do as: <br></div><div>g_analyze -f gyrate.xvg -ee error.xvg</div><div>and is printed on terminal following context:<br></div><div><br></div><div> 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 1.972797e+00 2.187285e-02 7.059432e-05 0.416 0.279<br>SS2 1.601256e+00 7.870806e-02 2.540292e-04 0.018 -0.152<br>SS3 1.614145e+00 7.842650e-02
2.531204e-04 -0.067 -0.161<br>SS4 1.611412e+00 7.958559e-02 2.568614e-04 -0.072 -0.177<br><br></div><div>Set 1: err.est. 0.000596502 a 0.29217 tau1 24.8856 tau2 443.641<br>Warning: tau2 is longer than the length of the data (864000)<br> the statistics might be bad<br>invalid fit: e.e. 0.285911 a 0.995985 tau1 1434.16 tau2 1.41932e+09<br>Will fix tau2 at the total time: 864000<br>Set 2: err.est. 0.00859257 a 0.995692 tau1 1432.7 tau2 864000<br>Set 3: err.est. 0.00527967 a 0.588024 tau1 804.83 tau2 3603.55<br>a fitted parameter is negative<br>invalid fit: e.e. 0.00421461 a 1.08722 tau1 1672.3 tau2 6955.25<br>Will fix tau2 at the total
time: 864000<br>a fitted parameter is negative<br>invalid fit: e.e. -nan a 1.00449 tau1 1455.53 tau2 864000<br>Will use a single exponential fit for set 4<br>Set 4: err.est. 0.00453113 a 1 tau1 1400.34 tau2 0<br></div><div><br></div><div>SS1,SS2,SS3 and SS4 are Rg, Rgx, Rgy and Rgz respectively, but I don't know about its remainder. <br></div><div>May I ask you to help me, Please?<br></div><div>The error.xvg file has three columns, and has been written in the first lines of this file:</div><div>@ legend string 0 "av 1.972797"<br>@ legend string 1 "ee 0.000596502"<br></div><div>I averaged from this file as:</div><div>g_analyze -f error.xvg -av</div><div>and result
was:</div><div> 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 4.442130e-04 1.512862e-04 1.435945e-05 -0.412 -0.211<br>SS2 4.605313e-04 1.542594e-04 1.464166e-05 -0.566 -0.191<br><br></div><div>What is this? How can I find error estimate for all of radius of gyration, separately?</div><div> Please help me.</div><div><br></div><div>Best
Regards</div><div>Dina<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></body></html>