[gmx-users] estimation of error using ACF.
spoel at xray.bmc.uu.se
Tue Feb 11 20:20:09 CET 2003
On Tue, 2003-02-11 at 15:19, Alan Wilter Sousa da Silva wrote:
> Hi List!
> I'm trying to user Linear Interaction Energy method to estimate Binding
> Free Energy.
> I use for that g_energy with -sum option besides others.
> I'm trying to use ACF ( with -fluct -fitfn exp -corr) to estimate the
> error but, when choosing more than one group at g_energy menu I get a
> segmentation fault and programme stops at ACF calculations. When
> choosing only one group, things work ok. But I need to choice more than
> one since I'm investigating interactions between ligand/protein.
> It is a bug? Or am I doing something wrong about the g_energy command
there is a special program g_lie to do this kind of things. Doule check
your output, though, it is not very well tested. Error estimates are
best done by g_analyze (on your .xvg file), although knowledge of the
energy autocorellation can be useful.
> Thanks in advance,
> Alan Wilter S. da Silva
> Laboratório de Física Biológica
> Instituto de Biofísica Carlos Chagas Filho
> Universidade do Brasil/UFRJ
> Rio de Janeiro, Brasil
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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