Archive Functions InterMolecular_Grid Parameter Block

Molecule_Spec 1

identifier

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

Molecule_Spec 2

identifier

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

Grid_Out_File Root

long text

The Grid_Out_File Root parameter specifies the root file name to be used in the command for any disk output. Any legal unix filename may be used, with or without a directory path.

Molecule_1 Rigid

on/off

Choose "ON" if Molecule 1 is rigid and will not get new conformations from an archive file. (This option may be used ere a variety of conformations for a substrate have been fitted into a rigid binding site.)

Arc File Name 1

long text

Select the Archive File that contains the multiple conformations for the Molecule_Spec 1. (Active if Molecule 1 is not rigid.)

Arc File Name 2

long text

Select the Archive File that contains the multiple conformations for the Molecule_Spec 2.

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.

Grid_Object_Root

short text

The Grid_Object_Root is the root of an identifying name to be assigned to the resulting grid objects from Interactive Hint calculations.