Dispersion GUI mode - setting up the spin systems

As the relaxation dispersion data is specific to individual nuclear spins, the molecule, residue and spin data structures need to be set up. For this, the special “Spin systems” GUI element can be used. The initial state will be “0 spins loaded and selected”. Click on the “Spin editor” button to launch the spin viewer window. The steps for setting up the spin containers using PDB files are described in section 4.5.2 on page [*] or for sequence files in section 4.5.3 on page [*].

In this tutorial, the sequence file fake_sequence.in in the test_suite/shared_data/dispersion/Hansen directory will be loaded. In the spin loading wizard, which can be launched by clicking on the “Load spins” button, select the “From a file containing sequence data” option and click on “Next”. In the sequence.read user function wizard page, select the fake_sequence.in file. As this file only contains residue numbers and names (click on the “preview” button to see the file contents), edit the “Free format file settings” to set the residue number and name columns to 1 and 2 respectively and all other columns to blank values. Click on “Save” to store the free format settings and close the window. Back in the sequence.read user function wizard page, click on “Next” to load the sequence. Finally click on “Finish” to close the wizard. Do not close the spin viewer window yet. Back in the main analysis tab, the “Spin systems” GUI element will now say “73 spins loaded and selected”.

The relax user manual (PDF), created 2020-08-26.