dina dusti wrote:
Dear Gromacs Specialists,
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.
Set 1: err.est. 0.000596502 a 0.29217 tau1 24.8856 tau2 443.641
Warning: tau2 is longer than the length of the data (864000)
the statistics might be bad
invalid fit: e.e. 0.285911 a 0.995985 tau1 1434.16 tau2 1.41932e+09
Will fix tau2 at the total time: 864000
Set 2: err.est. 0.00859257 a 0.995692 tau1 1432.7 tau2 864000
Set 3: err.est. 0.00527967 a 0.588024 tau1 804.83 tau2 3603.55
a fitted parameter is negative
invalid fit: e.e. 0.00421461 a 1.08722 tau1 1672.3 tau2 6955.25
Will fix tau2 at the total time: 864000
a fitted parameter is negative
invalid fit: e.e. -nan a 1.00449 tau1 1455.53 tau2 864000
Will use a single exponential fit for set 4
Set 4: err.est. 0.00453113 a 1 tau1 1400.34 tau2 0
Please help me.
Thanks in advance from your response.
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.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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