Difference between revisions of "Output"

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OBSOLETE
  
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DOCK 6 reports several kinds of information as output which is either written to screen in interactive mode or written to file in batch mode (see Installation). All input parameters are echoed into the output. If a parameter is not needed it is not reported in the output. At the completion of each DOCK run, the number of molecules that were processed and the total time of the calculation is reported.
  
        DOCK reports several kinds of information as output which is either written to screen in interactive mode or written to file in batch mode (see Installation). All input parameters are echoed into the output. If a parameter is not needed it is not reported in the output. At the completion of each DOCK run, the number of molecules that were processed and the total time of the calculation is reported.
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The results of each molecule are printed in the outfile as well. Depending on the combination of user parameters, each molecule entry will contain the number of anchors used (see Identification of Rigid Segments), the number of orientations that passed pruning (see Orienting the Ligand), the number of fully grown conformations that passed pruning (see Pruning the Conformation Search Tree), and a breakdown of the interaction energy between the ligand and receptor (see Scoring).
  
        The results of each molecule are printed in the outfile as well. Depending on the combination of user parameters, each molecule entry will contain the number of anchors used (see Identification of Rigid Segments), the number of orientations that passed pruning (see Orienting the Ligand), the number of fully grown conformations that passed pruning (see Pruning the Conformation Search Tree), and a breakdown of the interaction energy between the ligand and receptor (see Scoring).
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Example Molecule Section of Output
 
 
        Example Molecule Section of Output
 
  
 
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                 vdw: -26.868692
 
                 vdw: -26.868692
 
                 es: -2.254913
 
                 es: -2.254913
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[[Category:Obsolete]]
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[[Category:Docking]]
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[[Category:Manual]]

Latest revision as of 04:01, 14 February 2014

OBSOLETE

DOCK 6 reports several kinds of information as output which is either written to screen in interactive mode or written to file in batch mode (see Installation). All input parameters are echoed into the output. If a parameter is not needed it is not reported in the output. At the completion of each DOCK run, the number of molecules that were processed and the total time of the calculation is reported.

The results of each molecule are printed in the outfile as well. Depending on the combination of user parameters, each molecule entry will contain the number of anchors used (see Identification of Rigid Segments), the number of orientations that passed pruning (see Orienting the Ligand), the number of fully grown conformations that passed pruning (see Pruning the Conformation Search Tree), and a breakdown of the interaction energy between the ligand and receptor (see Scoring).

Example Molecule Section of Output

           _______________________________________________
           Molecule: C1
           Anchors: 1
           Orientations: 1
           Conformations: 1
           Grid Score: -29.223606
               vdw: -26.868692
               es: -2.254913