Hi Edward, things are going smooth so far with two fields. Just checking the mechanics of the calculation and the software, everything seems OK. I will dwell into the links you have kindly provided. I may disturb you and the mailing list again if I need help. Thanks a lot! Stefano
On May 27, 2014, at 5:32 PM, Edward d'Auvergne wrote: > Hi Stefano, > > That is the correct procedure to set up the analysis. After loading > the relaxation data > (http://www.nmr-relax.com/manual/d_Auvergne_protocol_GUI_mode_loading_data.html), > in your case via the 'Add Bruker' button, you then need to: > > - Set up your relaxation interactions via the 'Dipolar relaxation' and > 'CSA relaxation' buttons > (http://www.nmr-relax.com/manual/d_Auvergne_protocol_GUI_mode_relaxation_interactions.html). > - Set the spin isotope information > (http://www.nmr-relax.com/manual/d_Auvergne_protocol_GUI_mode_spin_isotopes.html). > - Complete the rest of the setup > (http://www.nmr-relax.com/manual/d_Auvergne_protocol_GUI_mode_rest_setup.html). > > This should be sufficient. As mentioned in the execution section of > the manual > (http://www.nmr-relax.com/manual/d_Auvergne_protocol_GUI_mode_execution.html), > after clicking on the 'Execute' button, you should very carefully > check all warnings in the relax controller window (or log file which > you should store for future reference, see the --log command line > option). You will also see in the manual that your calculation can > take up to a week > (http://www.nmr-relax.com/manual/new_protocol_in_GUI.html). This is > highly dependent on the dynamics of the protein system, the quality of > the input PDB file, the speed of your computer, and if you have used > Gary Thompson's multi-processor framework with OpenMPI > (http://www.nmr-relax.com/manual/multi_processor_framework.html). > Calculation times can range from less than 1 hour to 2 weeks or more. > > Regards, > > Edward > > > > On 27 May 2014 17:10, Stefano Luciano Ciurli <stefano.ciu...@unibo.it> wrote: >> As for this, I think I solved the problem myself: I only needed to work >> through the dipolar relaxation, interatomic distance and CSA buttons. >> Stefano >> _______________________________________________ >> relax (http://www.nmr-relax.com) >> >> This is the relax-users mailing list >> relax-users@gna.org >> >> 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 _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-users mailing list relax-users@gna.org 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
