PDB orientation -- August 30, 2007 - 17:30

Hi,

I am doing different tests with the full_analysis.py script, data at
three magnetic fields and different PDB structures (taken from MD
simulations).

I realized that those different structures give rise to different
optimization times and also to different chi-squared values for the
different diffusion tensors (I have only tried the prolate diffusion
tensor).

I wonder if the structures need to be processed before giving as inputs
for relax. Especially, do the structures need to be centered relative to
their inertia tensor (like with the pdbinertia program that one should
use prior to model-free analysis using ModelFree).

Thanks !


Sébastien  :)

-- 
         ______________________________________    
     _______________________________________________
    |                                               |
   || Sebastien Morin                               ||
  ||| Etudiant au PhD en biochimie                  |||
 |||| Laboratoire de resonance magnetique nucleaire ||||
||||| Dr Stephane Gagne                             |||||
 |||| CREFSIP (Universite Laval, Quebec, CANADA)    ||||
  ||| 1-418-656-2131 #4530                          |||
   ||                                               ||
    |_______________________________________________|
         ______________________________________