New in Amsterdam Modeling Suite AMS 2022

The new ParAMS functionality in AMS 2022 lets you easily parametrize ReaxFF and DFTB with a helpful graphical user interface. Version 2022 also offers many other new features and improvements, mainly centered around catalysis (reactivity) and organic electronics.

ParAMS: powerful parametrization toolkit

With parametrized models, such as ReaxFF and DFTB you can simulate larger systems for longer timescales. Sometimes the available parameters may be inaccurate or lacking for your system. Reparametrizing ReaxFF and DFTB models is complex, but ParAMS is here to help! ParAMS is a powerful and user-friendly toolkit with graphical user interface and command-line tools.

• Easily import, build, and visualize training data sets
• Use data from AMS, VASP, Quantum ESPRESSO, and experiments
• Properties: energies, forces, geometry, stress tensors, charges, PES scans for bonds, angles, dihedrals, lattices
• Use a validation set to prevent overfitting
• Parametrize DFTB and ReaxFF parameters
• Submit training jobs to remote machines from the GUI
• GUI tutorials for DFTB and ReaxFF parametrization

Organic Electronics: deposition, GFN-FF, GW

• Workflows to deposit molecules & average properties over layers
  for multiscale device-level modeling
• Database common amorphous OLED materials + calculated properties
• GFN-FF: generic, polarizable force field for most elements
• qsGW (quasi-particle self-consistent GW) and beyond: G3W2
• Transfer integrals with DFTB
• Improved speed & memory usage Franck-Condon factors
• QM/FQFμ: QM + fluctuating dipoles & charges, compatible with FDE
• Spin-orbit coupled MP2

Reactivity: reaction discovery, kinetics

• Reaction rates and fluxes from reactive MD (ChemTraYzer2)
• Graphical and python interface for kinetic Monte Carlo (Zacros)
• Automatic reaction mapping: ACE-Reaction & reactmap (Python only)

AMS Driver new features

• Rattle/Shake for constrained molecular dynamics
• Distance constraints with the FIRE optimizer
• PES scan also allows scanning lattice degrees of freedom
• Fragmented states for barrierless adsorption processes during PES exploration
• Automatically reoptimize geometries not converged to a minimum
• Deposit molecule mixtures for ALD, CVD, etching
• Replay task for recomputing properties of a trajectory with a different method
• Properties from trajectories: mean squared displacement, viscosity
• Command-line only: tribology features (shear stress)

Additional new ADF, BAND & DFTB features

• ADF: Improvements in 3D-RISM and Interacting Quantum Atoms
• BAND:
  • Visualization of spinors, Fermi surface & spin-orbit coupled DOS
  • Alternative elements (modified nuclear charges)
  • Electron Energy Density Function
• DFTB:
  • Visualize orbitals for any parametrization, QTAIM for QuasiNaNo
  • Fragment orbital analysis

Other new Amsterdam Modeling Suite functionality

• Conformer module, including CREST (Python)
• COSMO-RS-PDH: includes long-range electrostatics
• APPLE&P: polarizable force fields for battery electrolytes, ionic liquids
• Quantum ESPRESSO updated to 7.0