<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear Justin,</span></div><div><br><span></span></div><div><span>Thank you very much from your response.<br></span></div><div>OK, but is it important? Because these warnings are appeared some where, not for all of calculations. For example, these are appeared for gyrate.xvg and not for moment.xvg!</div><div><br></div><div>Thank you again from your help and excuse me from my delay for thank from you.</div><div><br></div><div>Best Regards</div><div>Dina<br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Justin A. Lemkul <jalemkul@vt.edu><br> <b><span style="font-weight:
bold;">To:</span></b> dina dusti <dinadusti@yahoo.com>; Discussion list for GROMACS users <gmx-users@gromacs.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Saturday, February 18, 2012 5:29 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [gmx-users] g_analyze -ee<br> </font> </div> <br>
<br><br>dina dusti wrote:<br>> Dear Gromacs Specialists,<br>> <br>> Sometimes, when I do "g_analyze -f .xvg -av -ee error.xvg" , I take following warning, and I don't know how to fix it.<br>> <br>> 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>> <br>> Please help me.<br>> Thanks in advance from your response.<br>> <br><br>It likely means the data are poorly converged. Refer to the paper cited in g_analyze -h regarding the error calculation for details and a complete description of the error estimate method.<br><br>-Justin<br><br>-- ========================================<br><br>Justin A. Lemkul<br>Ph.D. Candidate<br>ICTAS Doctoral Scholar<br>MILES-IGERT Trainee<br>Department of Biochemistry<br>Virginia Tech<br>Blacksburg, VA<br>jalemkul[at]<a target="_blank" href="http://vt.edu">vt.edu</a> | (540)
231-9080<br>http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin<br><br>========================================<br><br><br> </div> </div> </div></body></html>