- ADF (Amsterdam Density Functional)
A DFT program particularly strong in understanding and predicting structure, reactivity, and spectra of molecules.
- Treat part of the atoms quantum-mechanically (QM) and the other ones by molecular mechanics (MM).
- SCM’s standalone version of the reactive force field approach developed by Prof. Adri van Duin and coworkers.
- AMS driver
The new driver program introduced in the 2018 release of the Amsterdam Modeling Suite.
- BAND is an atomic-orbital based DFT program for periodic systems.
- DFTB (Density-Functional based Tight-Binding) is a fast approximate DFT.
- AMS version of the reactive force field approach developed by Prof. Adri van Duin and coworkers.
- UFF (Universal Forcefield) is a molecular mechanics program for the full periodic table.
- MOPAC is a general-purpose semiempirical molecular orbital package.
- Use ADF as an AMS engine.
- The Graphical User Interface.
- COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) is a program for calculating thermodynamic properties of (mixed) fluids.
- QUILD (Quantum-regions Interconnected by Local Descriptions) enables calculations for multi-level approaches.
- The ADF modelling suite includes several scripting environments, each with a specific scope and purpose.
- PLAMS (Python Library for Automating Molecular Simulation) is a collection of tools that aim at providing powerful, flexible and easily extendable Python interface to molecular modeling programs.
What’s new in AMS2019¶
- Grand Canonical Monte Carlo (GCMC)
- Intrinsic Reaction Coordinate (IRC) Scan
- Tools for mode selective vibrational analysis (Mode Scanning, Mode Refinement and Mode Tracking)
- Thermodynamic properties (ideal gas) from normal modes
- Partial Vibrational Spectra (PVDOS) for normal modes
- Molecular composition analysis for molecular dynamics simulations (see AMS-MD tutorial)
- Molecule gun and molecule sink for molecular dynamics
- PLUMED library support for MD analysis and a wide variety of free energy methods
- Collective Variable-driven Hyperdynamics (CVHD)
- Symmetry labels for normal modes and enforced symmetry in geometry optimizations.
- Polymer builder in ADFInput
- Calculation of spectra overlap (SimIR) and spectra overlap optimization in ADFSpectra.
- Centroids for in ADFInput
- The GFN1-xTB method by Grimme et al. has been implemented in the DFTB engine for molecules and periodic systems (gamma-point only). GFN1-xTB orbitals can be visualized with ADFView.
- More robust SCC convergence
- New QTAIM and Conceptual DFT options
- AOResponse: polarizability and Raman spectra in combination with spin-orbit coupling
- DRF gradients (expert option)
- MOPAC has been fully integrated as an Engine in the Amsterdam Modeling Suite; this significantly speeds up the execution of MOPAC via AMS. Parallel MOPAC binaries. Several new input options.
- ADFtrain: new GUI module for handling training sets and ReaxFF force field files (see tutorial on ReaxFF force field re-parametrization)
- OpenMP parallelization in ReaxFF