The SCM team is proud to announce our new release: Amsterdam Modeling Suite 2020.
Advanced Potential Energy Surface exploration with ADF
The molecular DFT code ADF has been fully integrated with the AMS driver with a new and easier input structure. Benefits include complex potential energy surface scans, faster frequencies, and more efficient geometry and transition state optimizations.
In 2020 ADF also offers fast G0W0 and RPA calculations.
Machine learning potentials
Explore potential energy surfaces with machine learning potentials with the new MLPotential module, including pre-parametrized neural network potentials ANI-1ccx and ANI-2x.
Multi-layer and QM/MM
The new hybrid engine enables multi-layer calculations with any number of regions. Any combination of QM and MM regions can be used for molecules as well as for 1D, 2D, and 3D periodic systems. Electrostatic embedding is available for 2-layer QM/MM calculations.
Many useful features from ReaxFF have been ported to the central AMS driver. ReaxFF via AMS is now the default and can also be used for 1D and 2D periodic systems, and offers easier charge constraints.
Besides ReaxFF features such as bond boost and reaction analysis, there have been many other improvements in the central AMS driver.
A selection of features that may be available depending on your system: electric fields and point charges, improved thermodynamic corrections, diffusion coefficients, FT-IR, new geometry optimizer constraints.
COSMO-RS: conformers, dissociation, aggregation
The new multi-species functionality in COSMO-RS calculates thermodynamic properties while considering more complex solution behavior. This includes multiple conformers, explicit association (dimerization, solvent coordination), and dissociation.
See full AMS2020 release notes.