Dear relax users,
I am trying to run relax using spheroid model. I am a bit confused how to set
diffusion tensor. I tried r2r1_diffusion to get Diso and Dper and Dpar, Theta
and Phi, then input these values into the script (sample_script/model-free.py)
and in this script "diffusion_tensor.init(name, (2e-8, 1.3, 60, 290),
param_types=0, spheroid_type='prolate', fixed=1)" I guess the values should be
tm and Da, theta and Phi (is the second value 1.3 Da? seems not right cause I
got 5e7 for this) what do the flages mean? I tried to change param_types=0 to
1, relax will require me to change tm to Diso. Again if I change fixed from 1
to 0, relax will encounte problems with GridsearchSize too big error and stop.
How should I set the diffusion tensor?Does it means if fixed=1, the diffusion
tensor I input should be fixed? But I checked results that the Theta and Phi
still varied.
I would be very much appreciate any suggestions!
Hongyan
Dr. Hongyan Li
Department of Chemistry
The University of Hong Kong
Pokfulam Road
Hong Kong
diffusion tensor related