AMS2020 Release notes

The SCM team is proud to introduce the 2020 release of the Amsterdam Modeling Suite: AMS2020. We are grateful to our external developers and collaborators across the globe. See below for a list of selected changes in AMS2020 per module.

AMS driver

  • External electric fields: homogenous and multipole charges
    for 0D, 1D, and 2D periodic systems
  • Better thermodynamics with the free rotor interpolation for low frequencies
  • Mobile block Hessian normal modes: parts of the molecule as rigid blocks
  • More vibrational spectra: (resonance) Raman,
    (resonance) vibrational Raman optical activity, vibrational circular dichroism
  • Regions to simplify input for options for a subset of atoms
  • Include additional potential terms (i.e. springs) through restraints
  • Molecular Dynamics improvements
    • Accelerating bonding reactions (bond boost)
    • Time-dependent lattice deformations
    • Selectively disable writing some parts of an MD trajectory
  • Trajectory analysis improvements
    • Reaction networks (ChemTraYzer)
    • Tracking molecular adsorption
    • Autocorrelation functions
      including FTIR and diffusion coefficients
  • Geometry optimizer improvements
    • Optimize periodic models using
      delocalized coordinate systems (Quasi-Newton)
    • Constraints for the lattice degrees of freedom
    • Distance-based constraints (sum or difference),
      also available for PES scans
    • Specify an approximate reaction coordinate (TSRC)
2020releasev2 ams.svg 406x999

ADF

  • Integrated with AMS driver
    • New and easier input (conversion scripts)
    • Doubly parallelized numerical frequencies
    • Faster geometry optimization with an initial Hessian from a faster engine
    • Quickly validate nature of minimum or transition state
      with PES point characterization
    • Symmetrization in ADF no longer default
      AMS driver symmetry (including non-Abelian point groups)
  • Fast G0W0 and RPA single point calculations
  • Accelerated canonical MP2, enabling fast calculations on 100+atom molecules
    also for DSD and standard double hybrids (DOD still the fastest)
2020releasev2 adf.svg 500x501

ADF & BAND

  • Scalar relativistic ZORA treatment by default
  • QM/MM and QM/QM’ calculations
    with any periodicity (Hybrid Engine)
  • STO basis sets for hypothetical
    elements Uue (Z=119) and Ubn (Z=120)
2020releasev2 adfband.svg 500x501

DFTB

  • GFN1-xTB is the new default model
  • Much faster GFN1-xTB calculations with many k-points
  • Use as higher or lower level engine in multi-layer calculations
2020releasev2 dftb.svg 500x325

Machine learning potentials

  • Interface between the AMS driver and
    several ML potential backends
  • Pre-parametrized high-dimensional neural network potentials:
    ANI-2x (H,C,N,O,F,S,Cl)
    ANI-1ccx (H,C,N,O)
2020releasev2 ml.svg 500x501

Multi-layer calculations

  • Hybrid Engine: easily set up QM/MM, QM/QM’, MM/MM’, and multi-layer
    • QM engines: ADF, BAND, DFTB, MOPAC
    • MM engines: ReaxFF, ML Potentials
    • new Force Field engine (UFF, GAFF, Amber, Tripos)
  • Electrostatic embedding for two-layer QM/MM, with DFT or DFTB
2020releasev2 qmmm.svg 500x501

ReaxFF

  • Default via AMS driver: easy module switching
  • Can now treat 1D and 2D periodic systems
  • Tapered bond orders
  • Charge constraints
2020releasev2 reaxff.svg 500x326

COSMO-RS

  • More accurate fluid thermodynamics with multiple species, e.g.
    • Different protonation and dissociation states
    • Aggregation to dimers and oligomers
    • Explicit solvation
    • Conformers
2020releasev2 crs.svg 500x325

Collaborations

We are very happy with the many collaborations, which continue to help us speed up the development of AMS. We also gratefully acknowledge EU funding for the ReaxPro, AutoCheMo, MaLeR, PolySolv, and S4CE projects.

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To update your cluster license, contact [email protected], mentioning your user ID.
If you have an older perpetual license or would like to try out new modules, contact us for an upgrade quote or an evaluation license for 2024.

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