Archive Functions IntraMolecular_Tbl Parameter Block

Molecule_Spec

identifier

Select the Molecule to be used for the command from the provided list. The selected molecule must have been previously "Partitioned".

Table_Out_File Root

long text

The Table_Out_File Root parameter specifies the root file name to be used in the command for disk output. Any legal unix filename may be used, with or without a directory path. This command always creates a .tbllist file; individual frame HintTables are created if the "Save Frame Tables" parameter is set to on.

Arc File Name

long text

Select the Archive File that contains the multiple conformations for the Molecule_Spec.

Execute_Mode

enumerated choices: {Background|Com|Interactive}

The Execute_Mode parameter controls the submission of the Hint job. For non-immediate run modes an input file (.inp) is written that can be read by the background Hint program. The Execute_Mode options are:

Background automatically spawns a background job to execute the calculation. When the job is completed a message is printed in the information area.

Com writes the background input file but does not initiate the calculation. You may submit the job manually at a later time.

Interactive performs the calculation in immediate mode. Note that this locks out InsightII for other functions until the calculation is complete. The calculation time for Hint grids and tables varies from a few seconds to several hours depending on complexity.

Job Name

short text

The Job Name parameter is a name which is used for the root of files generated by the Hint calculation (with the exception of the Grid Output File or Table Output File which are explicitly named).

Job Comment

long text

The Job Comment is used to denote any special conditions or remarks about the current calculation. It is stored in the Background (.inp) File and in the resulting grid file and may be useful for future reference.

Save Frame Tables

on/off

Select whether you want the detailed HintTable Output to be produced for each frame in the archive. If selected these files will be created and named sequentially using the Table_Out_File Root parameter.

Fill Spreadsheet

on/off

Select whether you want the results of these calculations to be stored in an insightII spreadsheet. (This spreadsheet must be specially prepared for this purpose with Setup Hint_Spreadsheet.)

Hint SprdSht Object

identifier

Select the previously prepared insightII spreadsheet from the supplied list.