Release notes Amsterdam Modeling Suite 2020

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.

What’s new in AMS2020?

Our molecular DFT code ADF is now fully integrated with the AMS driver. This enables you to more easily and efficiently explore potential energy surfaces, for example to find transition states (see video). Now it is also easier to screen molecules for desired properties and to set up workflows across different methods.

Researchers can perform a larger variety of multi-layer calculations for molecules as well as for periodic systems with the new hybrid engine. Any quantum mechanics and force field-based methods can be combined in any number of layers with mechanical embedding through a subtractive scheme. Electrostatic embedding through additive QM/MM is available for 2-layer systems with ADF, BAND or DFTB as the quantum mechanical region.

Explore conformers, reaction energies, and potential energy surfaces with fast and accurate high-dimensional neural network potentials (HDNNPs) ANI-1ccx and ANI-2x or use your own machine learning potentials.

The central AMS driver has several new analysis tools, improvements in the MD driver and geometry optimizer, enabling them for all atomistic engines in the Amsterdam Modeling Suite. COSMO-RS can now deal with conformers, multiple protonation states and explicit solvent coordination.

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)

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)

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)

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

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)

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

ReaxFF

Default via AMS driver: easy module switching
Can now treat 1D and 2D periodic systems
Tapered bond orders
Charge constraints

COSMO-RS

More accurate fluid thermodynamics with multiple species, e.g.
- Different protonation and dissociation states
- Aggregation to dimers and oligomers
- Explicit solvation
- Conformers

Try out AMS2020 or upgrade your license?

If you already have an annual license for our software with an automatic license – just download a new binary. To update your cluster license, contact license@scm.com mentioning your user ID. If you have an older perpetual license, contact us for an upgrade quote or an evaluation license for 2020.

If you do not have any existing license, request a free trial.

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.

Release notes of previous versions

AMS2019.3: microkinetics, fast periodic DFTB, double hybrids, NEB, VASP, interface
AMS2019.1: accelerated MD, Solvation Model 12 (SM12) for BAND, GFN-xTB, polymers with COSMO-RS
AMS2018: AMS driver for advanced PES tasks, new excitation capabilities in ADF, ReaxFF analysis and fitting
ADF Modeling Suite 2017: XCDFT, CV-DFT, X2C, periodic NEGF, 2D-TDCDFT, periodic DFTB3, DFTB fat bands, eReaxFF, NHC, MOF & COF builder, VCD analysis tools, molecule gun, Quantum ESPRESSO interface, COSMO-SAC-2016, iPy, improved ASE interface
ADF Modeling Suite 2016: CDFT, SM12, libXC interface, standard RSHs, XES with quadrupoles, TD-DFT+TB, sTDA, sTDDFT, MECP Polarization functional for semiconductor optical properties, periodic energy decomposition analysis, analytical lattice gradients, scripting with COSMO-RS, QuasiNano2015 DFTB parameters, TDDFTB gradients and FCF, ChemTrayzer, ACKS2

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