Hello, I am trying to optimize the diffusion tensor outside of "full_analysis.py", to avoid this prolate/oblate issue. I understand that the first round should be models tm0-tm9, followed by model selection, while the latter ones should alternate between the tensor optimization and model-free parameters fitting. I am not entirely sure how to start though. Should I:
1. Take the results from 'local_tm/aic', fix spins, initialize the diffusion tensor and then run grid search + minimization, then fix the tensor and optimize model-free parameters? or 2. Fix spins, initialize the diffusion tensor and perform m0-m9 runs followed by model selection, and after that fix the tensor and optimize MF? This seems to be what "diff_min.py" does. Thank you, Vitaly On Sat, Dec 18, 2010 at 23:25, V.V. <[email protected]> wrote: > Hello, > > I have performed a "full_analysis" run, and the Chi2 values for > prolate and oblate models were reported to be identical. I have > checked the contents of the /prolate/round_**/opt, and the results > file appears to contain the data for the oblate model: > > ================ > <diff_tensor desc="Diffusion tensor" type="spheroid"> > <Da ieee_754_byte_array="[144, 224, 168, 43, 17, 72, 82, 193]"> > -4792388.6821824461 > </Da> > <fixed> > False > </fixed> > <phi ieee_754_byte_array="[127, 197, 226, 164, 9, 205, 0, 64]"> > 2.1001160508828316 > </phi> > <spheroid_type> > 'oblate' > </spheroid_type> > <theta ieee_754_byte_array="[157, 42, 47, 69, 3, 109, 252, 63]"> > 1.7766144468793421 > </theta> > <tm ieee_754_byte_array="[131, 104, 243, 90, 176, 172, 60, 62]"> > 6.6763176508168525e-09 > </tm> > </diff_tensor> > ================ > > So, does it mean that the system is converging to the oblate model in > the prolate pipe? I thought the Da sign is constrained during the > search. > > Thank you, > Vitaly > _______________________________________________ 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
