HASL MCP Force Ligands & Freeze Conformers Dialog Box

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Forced Ligand

checkbox and field

Enter the name of a ligand (this name must coincide with names in the Ligand Column) that you want to be included in ALL MCP models. You may want to do this, for example, if one, two or three of the ligands have particularly attractive properties, or if you are also planning on "freezing" the ligand's conformation as below.

Frozen Conformer

checkbox and field

Enter the row number for a conformer of a Forced Ligand that you want to be included in ALL MCP models. This may be useful if one, two or three of the ligands have X-ray conformations that you want to use to bias the model building.

MSS Select...

push button

If a single row is selected on the Molecular SpreadSheet, pressing this button will fill the Forced Ligand and Frozen Conformer fields with data from that row of the MSS.