The SCM team proudly announces a new major release: Amsterdam Modeling Suite 2018. In AMS2018, we present a new powerful driver for complex potential energy surface exploration and molecular dynamics tasks: AMS.

AMS is conveniently coupled to our atomistic compute engines ADF, BAND, DFTB, ReaxFF & UFF. It can be easily interfaced to external codes. The combination with the PLAMS python scripting framework ensures an easy set up of workflows across all codes. The AMS driver also enables double parallelization over suitable tasks, such as numerical frequencies and phonons.

The SCM team also worked hard on improving our compute engines and graphical user  interface. Some highlights of the 2018 release include:

ADF 2018 most notably offers new excited state functionality:
  • Analysis tools: charge transfer descriptors, fragment analysis, charge recombination, XCDFT
  • Excited state gradients with COSMO and some RSHs
  • CDFT & LFDFT parallelized
  • New POLTDDFT set up: nanoparticle UV/Vis & CD spectra

Our periodic DFT code BAND 2018 can now calculate effective masses (charge mobility) for any k-point. BAND also benefits from its coupling to the AMS driver, which enables:
  • Ab initio MD
  • Elastic properties, optimization under pressure
  • Linear transit and PES scans in any dimensionality

ReaxFF 2018 improvements include:
  • Bond boost and CVHD acceleration techniques
  • Force field parameterization with CMA-ES
  • Many new analysis tools for reactions, thermal conductivity and mechanical properties

In COSMO-RS 2018, new additions include:
  • A solvent optimization tool for solubility and extraction
  • UNIFAC: a fast, liquid-phase activity coefficient model
  • Physical property prediction with QSPR models
  • Fast estimates of COSMO-RS parameters (sigma profiles, areas, volumes)
  • A new and improved 2018 COSMO-RS database

The GUI supports most newly implemented features, including AMS. Some other useful improvements: 
  • Quantum ESPRESSO 6.3 binaries 
  • Grand Canonical Monte Carlo (ReaxFF)
  • Crystal-Orbital Overlap Population (COOP)
  • NMR spin-spin coupling
  • Visualization of nD PES scans
  • Export as cif or bgf

See full AMS2018 release notes.