Well, I am getting a bit frustrated with all this.
I am trying to run the mf_multimodel script just to make the model selection
and the determination of S2 values.
I want the diffusion tensor parameters to be fixed since I have calculated
them before using another program - I am using a rhombic model and 15N
relaxation data at one field only. My idea is to compare the results
obtained with Relax and this other program that I have used before
(Tensor2).
Problems:
1s- Program does not recognize atoms HZ and HH in the pdb. Found out that
probably should be using HT when looking at the internal.py - Solved
2nd-Program has some issue with the CONECT lines of the pdb file. Although I
have checked in internal.py file that the format is the one described there
-Ended up removing all lines with CONECT in the pdb (I know it is bad but I
was just trying to put the thing running)
3rd- mf_multimodel complains about seting the "fixed" parameter of the
tensor settings to "True" so I changed it to False to let the tensor to be
optimized - the script now runs until the end
4th- The result files are empty, that is, they don't have any information
other than the one I have provided for the tensor (although I can't see the
Euler angle values). The S2 fields are all showing "none".
Any idea what the problem is? Is there another way to visualize the XML
result files other than the almost raw tree format? This is not at all
practical, global visualization is impossible and I cant import the results
to an excel file. I have tried Michaels' script, final_data_extraction, but
got stuck with an error about "spin_id".
Sorry for the long text, but I am really close to solve some analysis issues
and I am getting stuck with this little annoying things!
If anyone could help I would be most greatfull.
Tiago Pais
MF_Multimodel