General¶

Dispersion add-on use updated libraries for DFT-D3 (s-dftd3 1.2.1) and DFT-D4 (dftd4 3.7.0)

Writing MDStep engine results files during MD can now be customized or completely disabled using EngineResultsFreq.

When remapping atomic positions across periodic boundaries, the MD driver now uses intuitive and predictable coordinate ranges. This can be customized using the Remap Range setting and pre-AMS2025 behaviour can be restored using Range=AroundCenter.

MD Deformations can now automatically scale a box to a given TargetDensity.

Use image dependent pair potential (IDPP) to generate an initial path for NEB calculations

Reaction boost (targeted MD) restraints for molecular dynamics

Dipole moment added as an option to the BinLog output section for calculation of IR spectra from ab initio MD

The dimer method for transition state search

A new Reactions Discovery tool that can be used with any AMS engine.

Use engine uncertainties.

Stop MD trajectories early with exit conditions based on too short atom-atom distances or too high engine uncertainties.

Store as part of the MD trajectory: temperature of individual thermostats, total BondBoost or Reactor restraint energy.

Old FCF program ($AMSBIN/oldfcf) is no longer supported

• the new FCF program ($AMSBIN/fcf) has replaced the old FCF program in AMS2022.1

• see documentation in the AMS2021.1 manual on the old FCF program

A new Conformers tool tool allows conformer generation with any AMS engine.

Molecular orbitals energies and occupations can now be requested from the Properties block in the driver input and are printed in an engine independent manner.

The AMSbatch utility program allows executing the same AMS job for multiple systems.

A Martinez style Nanoreactor was added to the MD driver.

The PES scan task can now use all geometry optimizers. Previously it was limited to using the Quasi-Newton optimizer. This will make pure lattice PES scans (e.g. energy-volume scans) with fast engines and large cells much faster.

The GeometryOptimization%Convergence%Quality keyword can now be used to easily tighten or relax all convergence thresholds for geometry optimizations at once.

The calculation of normal modes now also calculates and prints the reduced masses and force constants of the individual modes.

The PES point characterization now uses the force constants instead of the vibrational frequencies to identify transition states, making it more reliable in the presence of numerical noise.

Environment variables in the input will now be expanded.

The default value of VibrationalAnalysis%Displacement has been changed to 0.005 Bohr, related to precision issues with derivatives of polarizability.

The calculation of the vibronic density of states for transfer phenomena using the Adiabatic-Hessian Franck-Condon formalism has been added.

Calculation of vibrational polarizabilities under the harmonic approximation.

For the PES exploration task, it is now possible to read an energy landscape and/or add states from the input file. The algorithm for detecting and labeling binding sites was enhanced. Importantly, the Landscape Refinement job can now be run in parallel.

The MD driver now supports Rattle/Shake methods for constrained molecular dynamics simulations. The FIRE optimizer now supports distance constraints.

The PES scan task now allows the scanning of lattice degrees of freedom.

The molecule gun now supports the generation of molecule mixtures through the MoleFraction keyword.

The Replay task for recomputing properties for trajectory frames with a different engine.

The PES exploration can now include fragmented states in the energy landscape when studying adsorption processes.

A new option allows Geometry optimizations with PES point characterization and no symmetry to converge more reliably to minima instead of transition states or higher order saddle points: in case a geometry optimization converges to a TS, it can will now automatically restart after displacing all atoms along the imaginary mode.

The calculation of Franck-Condon factors with the FCF program has been improved regarding precision, speed, and memory requirements.

PES exploration tasks for the automated discovery of stationary points on the potential energy surface.

1. Process Search: a composite method for finding escape mechanisms from a state. This will find both local minima and their connecting saddle points.

2. Basin Hopping: a Monte Carlo method for finding local minima.

3. Saddle Search: a single-ended method for finding nearby saddle points.

Force bias Monte Carlo is now available in AMS, enabling pure MC or mixed MD/MC simulations with any engine.

The molecule gun can now generate random shooting directions in a given cone.

A new wall potential engine add-on can be used to simulate spherical nanoreactors.

The D4 dispersion add-on can now also be used for calculations on periodic systems.

Graceful interactive termination of running jobs through the interactive input file.

Geometry optimizations write the optimized geometry to the results directory as an extended XYZ file.

ADF has been fully integrated as an AMS engine.

New engines: MLPotential implementing several different type of machine learning (ML) potentials. A Hybrid engine for combining other engines in QM/MM calculations. Enhanced ForceField engine (formerly UFF).

Improvements to the Quasi-Newton geometry optimizer: Periodic systems can now be optimized in delocalized coordinates. Better performance for systems made up of disconnected fragments.

Geometry optimization can now be performed with frozen and equal strain constraints for the lattice degrees of freedom. This option is currently only available with the FIRE optimizer.

Support for external electric fields: Homogeneous as well as multipole charges.

Enhanced support for vibrational spectroscopy: (resonance) Raman, (resonance) vibrational Raman optical activity, vibrational circular dichroism.

The MD driver now supports time-dependent lattice deformations as well as a method for accelerating bonding reactions (Bond Boost method).

Reactive MD calculations with the AMS driver can now be analyzed with ChemTraYzer.

It is now possible to selectively disable writing some parts of a MD trajectory to save space.

More trajectory analysis options: autocorrelation functions and diffusion coefficient

The molecular composition analysis can now be done with respect to an adsorption support region.

The transition state search task now allows the users to specify an approximate reaction coordinate (TSRC).

For the calculation of normal modes, the Mobile Block Hessian method now allows to treat parts of the system as rigid blocks.

New coordinates for constrained geometry optimizations and PES scans: Sum of distances and difference of distances.

Added the ability to include additional potential terms (i.e. springs) through the Restraints engine add-on.

A running AMS driver process can be used from Python through the new AMSWorker class in the PLAMS library. The communication between PLAMS and the AMS driver happens via the new Pipe interface protocol.

Introduced Regions to simplify the input syntax for options that apply to a subset of atoms only.

Symmetrization of systems from the input and the option to input a Z-matrix.

Low frequencies contribution to thermodynamics properties can be corrected using a free rotor interpolation method.

The Nudged elastic band method (NEB) for finding minimum energy paths of transitions has been added.

The new PES point character property can be used to quickly calculate a few of the lowest vibrational modes of a system and to verify the success of a geometry optimization or transitions state search.

Driver level parallelism is now enabled and managed automatically, improving the performance and scalability of many applications.

A Mode Scanning calculation can now be started automatically for all modes within a specific frequency range.

Methods for the quick calculation of the vibrationally resolved electronic spectra: Vibronic-Structure Refinement and Vibronic-Structure Tracking.

New geometry optimizer available: Limited-memory BFGS

Input keywords that expect lists of numbers can now be specified as ranges using a Python slice-like notation. Input keywords that expect a single real number now also accept fractions (of integers).

New option to include a non-isotropic external stress for 1D,2D and 3D periodic systems. This can be used to study structural deformation and mechanical properties of materials under non-isotropic stress.

New add-on system for manipulating and augmenting the results returned from the engines:

1. Grimme’s D4 and D3 dispersion corrections can be used with any engine through the D4Dispersion and D3Dispersion add-ons.

Intrinsic Reaction Coordinate (IRC) Scan in now available in the AMS driver for molecular and periodic systems.

Support for the Grand Canonical Monte Carlo (GCMC) method has been added in the AMS driver.

Molecular composition analysis for molecular dynamics simulations (see tutorial)

Collective Variable-driven Hyperdynamics (CVHD)

Molecule gun and molecule sink for molecular dynamics

PLUMED library support for MD analysis and a wide variety of free energy methods

The initial symmetry of a system is enforced during geometry optimizations with the Quasi-Newton optimizer.

Thermodynamic properties (assuming an ideal gas) are automatically computed after normal modes calculations.

Partial vibrational density of states (PVDOS) for normal modes.

The system’s symmetry is used to accelerate numerical nuclear derivatives and to provide symmetry labels for normal modes.

The AMS driver starts up much faster, significantly speeding up scripting applications that launch AMS many times.

New tools for mode selective vibrational analysis:

1. Mode Scanning (aka ADF’s ScanFreq)

2. Mode Refinement (aka “Frequency range selection”)

3. Mode Tracking