IntraMolecular HintGrid 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".

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.

Grid Output File

long text

The Grid Output File parameter specifies the disk file to be used in the command. Any legal unix filename may be used, with or without a directory path.

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).

Auto_Get_Grid

on/off

The Auto_Get_Grid parameter indicates whether the grid file output created by the Hint Background job is automatically read into InsightII when the calculation is completed. Note that a HintGrid can be read into InsightII at any time with the Get Grid command. Since large grids can use significant memory resource, it is advisable to set Auto_Get_Grid to Off unless you intend to use the grid immediately.

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.

HintGrid Object

short text

The HintGrid Object is the identifying name to be assigned to the resulting grid from Interactive Hint calculations, or if Auto_Get_Grid is On for a Background Hint calculation.