Re: error message -- May 28, 2014 - 09:04

Hi Edward et al.m
i there a way to halt a calculation and restart it later on?
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.ciurli@xxxxxxxx> 
> 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
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