Active Learning Glide - Define Receptor Grid Dialog Box
Set up the receptor grid: either create a new grid, or load an existing grid from file.
To open this dialog box, click the Define Grid or Change button in the Active Learning Glide Panel.
For more information on the grid concept, see Receptor Grid Generation Panel.
- Features
- Additional Resources
Active Learning Glide - Set Up Receptor Grid Dialog Box Features
- Create new receptor grid option
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Create a new receptor grid for the calculations. Choosing this option displays settings for creating a new grid.
- Specify center of grid options
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Select an option for the means of specifying the center of the grid box.
- Centroid of Workspace ligand
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Center grids at the centroid of the ligand molecule that is in the Workspace.
- Centroid of selected residues
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Center grids at the centroid of a set of residues that you select. With this option you can define the active site (where grids should be centered) with only the receptor in the Workspace. The Load button is displayed next to this option when you choose it. Pick the residues in the Workspace that best define the active site, then click Load.
- Supplied X, Y, Z coordinates
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Center grids at the Cartesian coordinates that you specify in the X, Y, and Z text boxes, which are displayed when you select this option. The coordinates of the grid center chosen by any of the other two methods are displayed in these text boxes by default: so if you chose the centroid, the values are those of the centroid, and you can adjust them if you like.
- Maximum length of dockable ligands text box
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Specify the dimension of the largest ligand to dock, which is the largest distance between any two atoms in the ligand.
- Grid file name text box
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Specify the name of the zip file to write that contains the grid.
- Load grid from file option
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Load the receptor grid for the calculations from a file. Choosing this option displays settings for loading the grid.