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