Diffusion Tensor - Global correlation time -- October 04, 2006 - 17:51

Hi !

I have a question about the diffusion tensor and the global correlation
time.

Palmer proposes to estimate the diffusion tensor and global correlation
tensor as what follows :

1. Use pdbinertia with the 3D structure to get the moments of inertia.

2. Use r2r1_diffusion with the R2/R1 values and 3D structure to estimate
the diffusion tensor type and values (isotropic, axial, anisotropic,
Diso, Dpar, Dper, etc) and associated global correlation time (tm).

3. Confirm these values obtained by r2r1_diffusion with quadric using
local correlation times obtained with r2r1_tm.

When one possesses estimated values for his molecule, the next step is
to use Model-Free with those values and select the models. At the end, a
global optimization is performed (the diffusion tensor and the global
correlation time are then optimized)...

===========

What is the best way to estimate (and optimize) the diffusion tensor and
global correlation time using the relax approach ?

Thanks for helping me getting started with this promising program !


Séb



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    |                                               |
   || Sebastien Morin                               ||
  ||| Etudiant au doctorat en biochimie             |||
 |||| Laboratoire de resonance magnetique nucleaire ||||
||||| Dr Stephane Gagne                             |||||
 |||| CREFSIP (Universite Laval)                    ||||
  ||| 1-418-656-2131 poste 4530                     |||
   || sebastien.morin.1@xxxxxxxxx                   ||
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