AMS driver manual 2025.2¶
AMS driver is the driver program of the Amsterdam Modeling Suite. The job of the AMS driver is to handle all changes in the simulated system’s geometry, e.g. during a geometry optimization or molecular dynamics calculation, using the engines like ADF or DFTB to calculate energies and forces.
Table of Contents:
- General
- Input, execution and output
- Geometry, System definition
- Structure and Reactivity, Molecular Dynamics
- Single point calculations
- Bond energy calculations
- Geometry optimization
- Transition state search
- Linear Transit, PES scan
- Nudged Elastic Band (NEB)
- Intrinsic Reaction Coordinate (IRC)
- Excited state optimizations
- Molecular dynamics
- Trajectory replay
- Grand Canonical Monte Carlo (GCMC)
- Automated PES Exploration
- Gradients, Hessian, Stress tensor, Elasticity
- Vibrational Spectroscopy
- Vibrationally resolved electronic spectra
- Dipole moment, Polarizability, Bond orders, Orbital Energies
- Engines
- Utilities
- Appendices
- Required citations