CCL: AMS2022: DFTB & ReaxFF parametrization, reactivity tools, qsGW, GFN-FF

 Sent to CCL by: "Fedor  Goumans" [goumans#%#scm.com]
 Dear CCL'ers,
 The SCM team is proud to announce the new release of the Amsterdam Modeling
 Suite: www.scm.com/AMS2022
 Parametrization of ReaxFF and DFTB is made easier through the new ParAMS
 (graphical) user interface to create, manage, and visualize training data,
 and run parameter fitting and validation.
 Improvements for chemical reactivity include ACE-Reaction automatic reaction
 mapping, ChemTraYzer2 reaction rate analysis from reactive molecular dynamics
 (MD) trajectories, and an interface to the kinetic Monte Carlo code Zacros.
 New capabilities for OLED researchers include a new toolbox for deposition
 and averaging properties over layers, DFTB transfer integrals, GFN-FF, and
 improvements in our molecular DFT code ADF:
 - efficient quasiparticle self-consistent GW (qsGW)
 - faster Franck-Condon factors
 - QM/FQFmu fluctuating dipoles and charges model
 The central AMSdriver has improved MD, optimization, and trajectory analysis
 options.
 Additional features in AMS2022 are the COSMO-RS-PDH model for electrolytes,
 the Apple&P force field for electrolytes and ionic liquids, Fermi surface,
 spin-orbit coupled DOS,  Quantum ESPRESSO 7.0.
 See the full release notes for more improvements: www.scm.com/AMS2022
 We look forward to your feedback on the current version and would like to
 hear your suggestions for future developments!
 A big thanks to all our collaborators. For their contributions to AMS2022, we
 especially thank the groups of Woo Youn Kim (KAIST), Kai Leonhard (RWTH
 Aachen), Toon Verstraelen (Ghent University), Michail Stamatakis (UCL),
 Stefan Grimme (University of Bonn), and Lucas Visscher (VU Amsterdam).
 Kind regards, on behalf of the SCM team,
 Fedor
 --
 Dr. T. P. M. (Fedor) Goumans
 Chief Customer Officer
 Software for Chemistry & Materials BV
 De Boelelaan 1083
 1081 HV Amsterdam, The Netherlands
 https://www.scm.com
 https://twitter.com/SCM_Amsterdam
 https://www.linkedin.com/company/software-for-chemistry-&-materials