Dear Gromacs-Users, I've been trying to figure out g_analyze for a while now (having read the manual references and papers), but I still haven't found out what a negative parameter obtained during fitting means. It's clear that when Tau2 is longer than the total simulation time the sampling is bad, but I don't know how to interpret a negative parameter and how it affects the sampling, as can be seen from the output excerpt obtained from the following command (in Gromacs 3.x):
g_analyze -f data.xvg --ee data_ee.xvg a fitted parameter is negative invalid fit: e.e. 0.9166 a 0.0376076 tau1 -21618.1 tau2 383059 Set 1: err.est. 61.1951 a 1 tau1 1.63958e+09 tau2 0 I'm interested in the average value and the error estimate, but I obviously would like to know if my data is good. I guess that since Tau2 is set to zero, I only have the short time correlation, and not the long time one. Thanks in advance for your time! Best regards, Maximilian -- Dortmund University of Technology Department of Chemistry Physical Chemistry I - Biophysical Chemistry Otto-Hahn-Str. 6 D-44227 Dortmund Germany Office: C1-06 room 176 Phone: +49 231 755 3916 Fax: +49 231 755 3901 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
