Hybrid Engine Manual¶
The hybrid engine affords combining other AMS engines.
Table of Contents:
- Introduction
- Hybrid Engine Options
- pdb2adf: transform PDB file to QMMM input file
- 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
- Keywords
- References