AMS driver manual 2026.1
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**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.

* "PDF version of the AMS driver Manual"

**Table of Contents:**

* General

  * Overview

  * What's new in the AMS driver?

* Input, execution and output

  * Input

  * Execution

  * Output

  * Driver level parallelism

  * Pipe interface

* Geometry, System definition

  * Geometry, Lattice

  * Symmetry

  * Regions

  * Charge, atomic masses, input bond orders

  * Homogeneous electric field and multipole charges

  * Load a System from file

  * Atom attributes

* Structure and Reactivity, Molecular Dynamics

  * Single point calculations

  * Bond energy calculations

  * Geometry optimization

  * Transition state search

  * PES Scan, Linear Transit

  * 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

  * Nuclear gradients

  * Hessian

  * PES point character

  * Thermodynamics, gas phase Gibbs free energy

  * Stress tensor

  * Elastic tensor

  * Numerical differentiation options

* Vibrational Spectroscopy

  * General

  * IR frequencies and normal modes

  * Phonons

  * (Resonance) Raman

  * VROA: (Resonance) vibrational Raman optical activity

  * VCD: Vibrational Circular Dichroism

  * Vibrational Polarizabilities

* Vibrationally resolved electronic spectra

  * AH-FC: Adiabatic Hessian Franck-Condon

  * VG-FC: Vertical Gradient Franck-Condon

* Dipole moment, Polarizability, Bond orders, Orbital Energies

  * Charges, Dipole Moment, Polarizability

  * Bond orders & Molecule detection

  * Bond guessing algorithm

  * Orbital energies, HOMO-LUMO gap

  * Uncertainties

* Engines

  * Available engines

  * Summary of engine capabilities

  * Engine input

  * External programs as engines

  * Toy engines

  * Load an Engine configuration from file

  * Engine add-ons

* Utilities

  * AMSbatch

  * AtomTyping

  * Conformers

  * Trajectory Analysis

  * VCD Analysis: VCDtools

* Appendices

  * Extended XYZ file format

  * Developer options

  * Symmetry

* Required citations

  * General references

  * Feature references

* Examples

* Keywords

* KF output files

* FAQ
