From owner-chemistry@ccl.net Wed Mar 23 12:12:00 2022 From: "Fedor Goumans goumans]~[scm.com" To: CCL Subject: CCL: AMS2022: DFTB & ReaxFF parametrization, reactivity tools, qsGW, GFN-FF Message-Id: <-54632-220323035355-12504-ERoALyZkYgZ6BqC9EyV6Vg|a|server.ccl.net> X-Original-From: "Fedor Goumans" Date: Wed, 23 Mar 2022 03:53:53 -0400 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