The SCM team is proud to announce our new release: Amsterdam Modeling Suite 2021.1.

Automated reaction pathway searching
The new potential energy surface (PES) exploration tasks in the central AMS driver enable researchers to automatically discover transition states and local minima with any of our or external engines:
  • Process search: find minima and the transition states connecting them
  • Saddle search to find nearby transition states
  • Basin hopping to find local minima
  • Refinement of previously located TSs and minima with different level of theory
  • Determine and visualize binding sites on a cluster or surface

Further improvements in the AMS driver
  • Spherical wall potential (nanoreactors)
  • D4 dispersion corrections also available for periodic systems (BAND, DFTB)
  • force bias Monte Carlo available for all engines

ForceField engine: performance optimization
ForceField has been sped up by 2-3 orders of magnitude through a combination of improvements: MPI with force decomposition, particle mash Ewald, default non-bonded cutoff reduced to 15Å.

ParAMS: scripting toolbox for ReaxFF and DFTB parametrization
ParAMS was silently released last year. We are looking forward to your findings and suggestions when you test ParAMS to build your training data and optimize parameters.

  • Polarizable force field: QM/FQ Quantum Mechanics/Fluctuating Charges
  • Unrelaxed dipole moment excited states
  • Transition dipole moment between excited states
  • POLTDDFT for fast excitation spectra: more fit sets for most elements
  • r2SCAN-D4 XC functional (also for BAND)
  • Eigenvalue-only self-consistent GW (evGW),
  • New TZ3P and QZ6P basis sets for Many Body Perturbation Theory
  • New Ligand-Field DFT(LFDFT) spectroscopy: ESR g-tensor doublets, XMCD

Improved handling of fluid thermodynamics with multiple species, e.g. different protonation and dissociation states, aggregation (with solvent), conformers

(Graphical) User Interface improvements
  • Package manager to (de)install additional components (COSMO-RS database, Quantum ESPRESSO, Machine Learning Potentials, Ligand-Field DFT)
  • Option to output results into a spreadsheet
  • Graceful interactive termination, also via GUI
  • Improved UI to handle multiple molecules
  • Sinkbox and Safebox for MD with molecule gun
  • Support for PES exploration and other new features, and more…

See full AMS2021.1 release notes.