I am not really sure I am following you.
Let's see and please correct me if and where I may be mistaken. To optimize
de diffusion tensor model I fix the modelfree models (m0-m9) and let the
diffusion tensor be optimized. I have to questions with regard to this:
1- Does this optimization tells you if it is isotropic, axially symmetric or
fully anisotropic? Where?
2- Is there an exclusion of spins for tensor optimizations during this
procedure, i.e., are all spins used to optimize the diffusion tensor? Or
should I run this optimization using only a subset of residues that comply
with the criterion of reduced mobility?
Sorry for all the trouble before you leave for holydays.
Regards
Tiago P
-----Original Message-----
From: edward.dauvergne@xxxxxxxxx [mailto:edward.dauvergne@xxxxxxxxx] On
Behalf Of Edward d'Auvergne
Sent: segunda-feira, 14 de Dezembro de 2009 17:08
To: Tiago Pais
Cc: relax-users@xxxxxxx
Subject: Re: AIC to select diffusion model
Hi,
If optimisation is run, then yes. You could also use:
relax> fix('all_spins', fixed=True)
relax> fix('diff', fixed=False)
to get the same effect. The model with just the diffusion tensor
being optimised is also the global model. Does this answer your
questions?
Regards,
Edward
2009/12/14 Tiago Pais <tpais@xxxxxxxxxxx>:
Hi,
In that case you will be optimizing everything, modelfree models and
tensor,
at the same time, correct? So, the optimization will run not only on the
diffusion tensor parameters but also on the nature of the diffusion model
itself, is this it?
Regards
TP
-----Original Message-----
From: edward.dauvergne@xxxxxxxxx [mailto:edward.dauvergne@xxxxxxxxx] On
Behalf Of Edward d'Auvergne
Sent: segunda-feira, 14 de Dezembro de 2009 15:46
To: Tiago Pais
Cc: relax-users@xxxxxxx
Subject: Re: AIC to select diffusion model
Hi,
I haven't found a way to make this totally obvious yet. To select
between these global models, you need to set up the global model. For
this, the diffusion tensor should not be fixed. If not fixed, then
the tensor is part of the model and all the model-free models for all
spins are linked together with the diffusion tensor into the one
global model. So for each data pipe containing the selected
model-free models, you just need to call the user function:
relax> fix('all', fixed=False)
I hope this helps!
Regards,
Edward
2009/12/14 Tiago Pais <tpais@xxxxxxxxxxx>:
Hello everyone,
Can anyone help me on how to use AIC to select between diffusion models
instead of model free models (modelsel.py). Couldn't find any sample
script
that would give me a clue on this.
Best regards
TiagoP
**************************************
Tiago Pais, PhD. student
Cell Physiology & NMR
Instituto de Tecnologia Química e Biológica-Oeiras
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RE: AIC to select diffusion model