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