Hi Mengjun, Please see below:
> I would like to ask you how to display the parameters of disfusion tensor > calculated from hydronmr in a pdb file. Firstly, note that you will need to know the format of the parameters from hydronmr. There are 2304 Euler angle combinations and you need to match the exact 1 with relax to read the parameters correctly! I mentioned this before at: http://article.gmane.org/gmane.science.nmr.relax.user/1383 Converting to the correct convention is incredibly important and relax will not do that for you. Otherwise your tensor will be rotated almost randomly in space! > I understand that diff_tensor_pdb.py > can do this. This will create a PDB representation of the diffusion tensor and then display it in PyMOL. > I understand that results.read(file='results.bz2', dir=None) > can read the parameters of tensor optimized in Relax, > results.read(file='results.bz2', dir=None) can read the paramters of > diffusion tensor from hydronmr? No, the results.read user function is only for relax results files - see http://www.nmr-relax.com/manual/results_read.html. > I would like to submit fine the parameters of tensor simulated in hydronmr, > and the pdb file, it seems that no files can be submitted under support now? You will need to create your own script, and maybe be a bit creative. You can perform all of this in relax, but you will need to discover how. As a hint, have a look at the following documentation for example: http://www.nmr-relax.com/manual/pipe_create.html http://www.nmr-relax.com/manual/diffusion_tensor_init.html http://www.nmr-relax.com/manual/diffusion_tensor_display.html http://www.nmr-relax.com/manual/structure_create_diff_tensor_pdb.html http://www.nmr-relax.com/manual/pymol_tensor_pdb.html http://www.nmr-relax.com/manual/molmol_tensor_pdb.html I hope this helps. Regards, Edward _______________________________________________ relax (http://www.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
