Tutorial 4: Structure Building
First you will build an ethanol molecule again, but this time using structures. As another example, you will build a small peptide chain.
Next, you will learn how to use the predefined metal complex structures.
Finally, you will set up your own structures library.
Step 1: Start ADFinputStep 2: Building an ethanol molecule
Add a methyl group to the methane
Add the hydroxyl group
Add another 'solvent' ethanol
Step 3: Building a peptide chain
Step 4: Metal complexes and ligands
Predefined Metal Complex Geometries
Bidentate Ligands
Modifying the Plane Angle
Step 5: Your own structures library
Defining your structures
Using dummy atoms
Step 6: Internal Matrix and Linear Transit
Building a biphenyl for a linear transit run
Re-ordering atoms in the internal matrix
