Examples¶
Examples of the Hybrid engine are scattered over the examples directory. Here we pick a few.
We do not repeat here all functionality that is available from the AMS driver level, see the AMS Examples.
- Example: QMMM with various forcefields
- Example: Mechanical embedding QUILD
- Example: Hybrid engine with charged regions
- Example: Loading MM charges for regions
- Example: Molecular gun with the hybrid engine
- Example: The effect of specifying atom types, or not
- Example: The role of specifying the atom types
- Example: Mixing DFT functionals
- Example: Using capping atoms in a periodic system
- Example: Using capping atoms in a periodic system with charges
- Example: QMMM with capping atoms
- Example*: Mechanical embedding (QUILD)
- Example: pdb2adf transforms a PDB file to a QMMM input file