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Receptor Grid Generation — Rotatable Groups Tab |
In this tab you can choose to treat receptor hydroxyl and thiol groups as rotatable rather than rigid, and select the groups that are actually treated as rotatable. H atoms in flexible receptor groups cannot be used for constraints.
Treating hydroxyl and thiol groups as rotatble takes more time in the docking run, but the extra time is much less than that taken by generating grids for each combination of flexible group orientations and docking to each of these grids.
This table lists the available rotatable groups, which are all rotatable groups in the grid box. The group is identified by the hydrogen atom number, the chain name, residue name and residue number. You can select a group for use as a rotatable group by clicking in the Allow rotation column. When you do so, the rotatable group is marked in the Workspace, and the check box in the column is checked. Clicking again deselects the group and clears the check box.
The check boxes are unchecked by default, unless you read in a receptor from a previous grid generation for which rotatable groups were defined, when the boxes you checked for that receptor in the previous run are checked.
Click this button to clear the selection of rotatable groups. All check boxes in the Allow rotation column of the table are cleared. This provides a quick way of turning off rotatable groups.
Pick the hydrogen atom in a hydroxyl or thiol group to select or deselect it for use. The rotatable group is marked in the Workspace, and the group is checked in the Use column of the Available groups table.
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