The output of grid contains several types of information. Like dock, it outputs general information about the current job and echoes the parameters selected from the input file. In addition, it reports information about the receptor and the grids.
This portion of the output lists any merged cap residues. The cap residues are introduced by sybyl. Charged residues are also listed. If any residues have a non-integer charge, then either the charges were not properly loaded into the receptor input file, or some atoms are missing from the input file. These problems should be resolved before continuing with the grid calculation.
To display more information about parameters that grid assigns to the receptor, use the -v option (see Command-line Arguments on page 79 ).
Information about the grid geometry is reported. The total number of grid points can be adjusted by changing the input box dimensions or changing the grid spacing. Generally a value under 1 million is appropriate, but this depends on system resources.
© UC Regents 1998
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