Amsterdam Modeling Suite 2018 Released

Our developers and collaborators have worked hard on our new major release:
Amsterdam Modeling Suite 2018 (AMS2018).

PES, stress strain COOP

In this major release we are proud to offer a new driver AMS to perform complex potential energy surface tasks with any computational engine. For instance with AMS you can easily run

  • Molecular Dynamics with MOPAC with advanced barostats & thermostats
  • Linear Transit along multiple coordinates with 2D periodicity (e.g. H2 dissociation on a surface)
  • Geometry optimization under pressure or calculate stress-strain properties

The 2018 release also features useful improvements in the compute engines and GUI. A small selection (check out the release notes for a more comprehensive list):

  • ADF: excited state gradients with COSMO & RSHs – charge transfer descriptors – TDDFT fragment analysis
  • ReaxFF: new parameterization tool – acceleration methods – more analysis options
  • COSMO-RS: fast property prediction – quick sigma profiles – solvent mixture optimization
  • GUI: NMR spin splittings – COOP – LDOS – GCMC – export to cif or bgf

We hope you enjoy AMS2018! We look forward to your feedback and learning what you would like to see in 2019!