Ligand_Optimization HintTable Parameter Block

Ligand Center

enumerated choices: {Picked Atom|Center-of-Gravity}

Choose whether the selected atom is to be the center of the ligand, or if all atoms of the ligand are to be used to calculate a center-of-gravity.

Site Object 1

on/off

Turn this on to select a molecule defining the "site" surrounding the Small Ligand.

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".

Site Object 2

on/off

Turn this on to select a molecule defining the "site" surrounding the Small Ligand.

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".

Site Object 3

on/off

Turn this on to select a molecule defining the "site" surrounding the Small Ligand.

Molecule_Spec 3

identifier

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

HintTable OutFile

on/off

Choose whether you want to save a HintTable file of the final ligand position/orientation.

Table Output File

long text

The Table 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, but the Hint convention is to use the .tbl extension.