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

ADF

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

 

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

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.

Request free trial