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 _______________________________________________ relax (http://nmr-relax.com) This is the relax-users mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-users
