Hello,
I am sorry if my question is too basic but I am trying to get the global
parameters to describe the dynamics of my protein and I am not really
looking for any spin specific parameters. I have data only at 600 MHz.
I thought I could run the model-free.py script using
diffusion_tensor.init((9e-8, 0.5, 0.3, 60, 290, 100), fixed=False)
But then I get :
Over-fit spin deselection.
RelaxWarning: The spin ':0' has been deselected because of missing
structural data.
RelaxWarning: The spin ':1' has been deselected because of missing
structural data.
RelaxWarning: The spin ':2' has been deselected because of missing
structural data.
RelaxWarning: The spin ':3' has been deselected because of missing
structural data.
RelaxWarning: The spin ':4' has been deselected because of missing
structural data.
RelaxWarning: The spin ':5' has been deselected because of missing
structural data.
and so on for all my 75 residues.
I dont think I can use
#diffusion_tensor.init(10e-9, fixed=false)
because it complains of a very massive grid search which cannot be run.
Is there an easier way to optimise the tm or is there an entirely
different approach to get the global parameters for a molecule ?
Any guidance will be helpful.
Thanks for your time.
--
Shantanu S. Bhattacharyya
Grad Student, Biological Sciences
Carnegie Mellon University
url : http://esesbee.com
Determine global parameters