Release notes Amsterdam Modeling Suite 2019

See also the release notes for AMS2019.3.

The SCM team is happy to announce our new major release, the Amsterdam Modeling Suite 2019 (AMS2019).

In this version we focused on expanding the capabilities of the powerful driver AMS, first introduced in AMS2018. Researchers can now access advanced Molecular Dynamics and Monte Carlo capabilities with electronic structure methods, including the fast integrated MOPAC engine and the new GFN1-xTB method from Grimme, enabling DFTB calculations on almost all elements of the periodic table.

AMS driver

Our general all-purpose AMS driver works with any computational engine to create and analyze advanced potential energy surface, MD, and MC tasks. AMS2019 has many powerful new features to help your research:

Simulate CVD and sputtering processes with the molecule gun and molecule sink
Accelerate bond breaking with Collective Variable-driven Hyperdynamics
Analyze molecular compositions in MD simulations (see AMS-MD tutorial)
Various free energy methods and MD analysis via the PLUMED library
Find thermodynamic minima with Grand Canonical Monte Carlo (GCMC)
Calculate thermal conductivity with NEMD
Map reaction pathways with Intrinsic Reaction Coordinate (IRC) Scan
Selectively calculate and refine normal modes with vibrational analysis tools
Thermodynamic properties are printed by default after normal mode analysis
Visualize atomic contributions to vibrations: Partial Vibrational Spectra (PVDOS)

Organic electronics and advanced fields in AMS GUI

ADF

In ADF2019 you can run geometry optimizations with a polarizable force field to include advanced solvation: Discrete solvent Reaction Field now has DIM/QM gradients.

ADF2019 also offers new advanced analysis tools like QTAIM and Conceptual DFT options. In combination with the AOResponse module ADF2019 also allows to include spin-orbit coupling effects in polarizabilities and Raman spectra.

BAND

In addition to the COSMO polarizable continuum model, in BAND2019 solvation effects on surfaces can be calculated with the SM12 model from Truhlar’s group, a Generalized Born based method.

BAND2019 also includes the DFT-1/2 method for band gap prediction which generalizes the Slater transition state method to solid state systems. The band gap is maximized for a number of cut-off values screening the ionic charge.

DFTB

DFTB has been extended by the recent GFN1-xTB method from Grimme, allowing for highly efficient quantum tight-binding calculations of all elements up to Z = 86.

MOPAC

MOPAC has been fully integrated as an engine in the Amsterdam Modeling Suite, significantly speeding up AMS runs using MOPAC, including pre-optimiziation in the GUI.

ReaxFF

Our ReaxFF now includes OpenMP parallelization, which can considerably speed up calculations on relatively small scale simulations on a single node.

We have made considerable efforts to help the user in making new and reparameterizing existing ReaxFF force fields. The command line utility rxffutil can help with reformatting external force fields and setting parameter space options for training new ones. See also the new ADFtrain GUI module for handling training sets and ReaxFF force field files, and the tutorial on ReaxFF force field reparametrization.

PLAMS

The useful PLAMS Python scripting environment now includes AMS-MOPAC support. PLAMS has also been expanded with improved restart and molecule manipulation options as well as worked out Python recipes & examples.

COSMO-RS

In 2019 our thermodynamic property prediction module COSMO-RS features capabilities for polymers, enabling the prediction of thermodynamic properties and descriptors such as activity coefficients, vapor pressures, partition coefficients, solubilities, and Flory-Huggins Chi (see also tutorials).

COSMO-RS 2019 also features a new vapor pressure predictor in our quick pure compound property prediction module.

Graphical User Interface

The GUI supports many of the newly implemented features in our Engines and AMS driver.

Furthermore a polymer builder has been implemented, ring centroids are available for easier manipulation of metallocenes and similar structures, and spectra overlap can be calculated and optimized in ADFspectra.

The 2019 version of the GUI has a new useful tool tool (ADFTrain) for building, visualizing, and manipulating training data for parameterizing ReaxFF force fields.

Documentation

The main documentation page links to the manual entries for new features in AMS2019.

Try out AMS2019 or upgrade your license?

If you already have an annual license for our software or a perpetual license from November 2018 or later, we can update your license to the 2019 version. If you have an older perpetual license, contact us for an evaluation license for 2019.

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

Request free trial