Hello, I am trying to create a diffusion tensor from the results file, and I am running into a following problem after "structure.create_diff_tensor_pdb" is invoked:
================ relax> structure.create_diff_tensor_pdb(scale=1.7999999999999999e-06, file='tensor.pdb', dir=None, force=True) Adding molecule 'diff_tensor' to model None (from the original molecule number None of model None) Chain A Calculating the centre of mass. RelaxWarning: Skipping the atom '#ave_mol1:2...@30' as the element name does not exist in the PDB file. ================ In the "results" file, element 30 in the atom name list is 'CH2' (Trp side chain). Also if I read the structure file with "structure.read_pdb", for each of the Trp residues I get: ================ RelaxWarning: Cannot determine the element associated with atom 'CH2'. ================ It looks like this atom was left out (http://www.mail-archive.com/[email protected]/msg06219.html). Also, if possible, could you append "OT" atom name (XPLOR format) to the oxygen list? 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
