remarks file: nmr_relaxation/spectrum.inp
remarks Prediction of a spectrum from a 3D structure

structure @c2.psf end                                {*Read structure file.*}
coor @c2_01_ref.pdb                                     {*Read coordinates.*}

relaxation

{*========================== 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.*}
    taucorrel  DMSO                              {*Correlation times, in s.*}
        model lipari                                    {*Order parameters.*}
        vector (name hn or name ha) 
               (name hn or name ha)                     0.75e-9 0.85 
        vector (name hn or name ha) 
               (name h* and not (name hn or name ha))   0.75e-9 0.80 
        vector (name h* and not (name hn or name ha)) 
               (name h* and not (name hn or name ha))   0.75e-9 0.65
    end 

    classification D300                    {*Define a classification, D300,*}

    clgroup     D300 DMSO                  {*which belongs to group DMSO.  *}
    taumix      D300 0.30                              {*Mixing time, in s.*}

    cutoff             {*No cutoff is used in setting up relaxation matrix.*}
        mode none 
    end

    calibrate            {*A calibration factor can be entered for scaling.*} 
        value D300 0.1085E-01 
    end

{*========================== Predict spectrum with the parameters for D300.*}

    set print c2_01_ref.spect    end{*Open the output file for the spectrum.*}

    predict D300
        from (resid 3) to (resid 4)             {*Select part of structure.*}
        threshold 0.10                         {*Minimum intensity printed.*}
        cutoff 6.0                                 {*Distance cutoff, in A.*}
    end

end

stop