remarks file: nmr_relaxation/taugrid.inp

structure @c2.psf end                                {*Read structure file.*}
coor @c2_01_sa.pdb                                      {*Read coordinates.*}

relaxation
    nrestraints 200                        {*Expected number of restraints.*}

{*========================== Specify the physical parameters of the system.*}

    group      DMSO                 {*A group of spectra, DMSO, is defined.*}
    unresolved DMSO                      
        methyl                             {*Methyl protons are unresolved.*}
    end
    average 3                               {*R-3 average to methyl groups.*}
    omega      DMSO 500.0e6                {*Spectrometer frequency, in Hz.*}

    classification D300                    {*Define a classification, D300,*}
    @c2_300.int 

    clgroup     D300 DMSO                  {*which belongs to group DMSO.  *}
    taumix      D300 0.30                              {*Mixing time, in s.*}
    minint      D300 0.05                   {*Minimum measurable intensity.*}

    cutoff                {*Cutoff used for gradient and relaxation matrix.*}
        mode all  value 4.5
    end

    potential parabola                      {*Error estimates are not used.*}
    iexp 0.1666666667                     {*Dev = I_calc^iexp - I_obs^iexp.*}
end

set display c2_taugrid.disp end

eval ($tau = 0.5e-9)
while ($tau < 5.0e-9) loop tau

    relax

       taucorrel  DMSO                           {*Correlation times, in s.*}
           model lipari                                 {*Order parameters.*}
           vector (name hn or name ha) 
               (name hn or name ha)                     $tau 0.85 
           vector (name hn or name ha) 
               (name h* and not (name hn or name ha))   $tau 0.80 
           vector (name h* and not (name hn or name ha)) 
               (name h* and not (name hn or name ha))   $tau 0.65
       end 

       calibrate              {*Calculate spectrum and scale to experiment.*}
           quality 0.33  automatic on  reference all  group class  
       end

       print threshold= 9999 end
    end
    
    display $tau $RNMR

    eval ($tau = $tau + 0.25e-9)
end loop tau


stop