The Amsterdam Modeling Suite 2018 – overview of new atomistic modeling capabilities.
Speaker: Stan van Gisbergen, CEO at SCM, Software for Chemistry & Materials
Time: Oct. 25, 2018, 10:00–11:00
Location: Differ, Alexander-zaal
The Amsterdam Modeling Suite 2018 (AMS2018) is the new release of what was known as the ADF modeling suite. It consists of molecular (ADF) and periodic (BAND) DFT programs, the fast but more approximate quantum-mechanical DFTB and MOPAC codes, the reactive Molecular Dynamics code ReaxFF and the COSMO-RS code to predict thermodynamical properties of mixed liquids, as well as Graphical User Interfaces and python scripting environments for all of these. The new release features a quite new design with a central AMS driver that can connect to our own compute engines as well as external ones. We’ll show the power of this flexible set up for studying Potential Energy Surfaces, studying vibrations and elasticity, and advanced Molecular Dynamics simulations. We will mention also results from ongoing EU and Dutch collaborations with academia and mention briefly recently awarded EU projects coordinated by SCM on Chemical Reaction Networks, Multiscale Chemical Reactor Design, methods for long time-scale dynamics, and Machine Learning applied to Force Fields.
Dr. Stan van Gisbergen is the CEO of SCM. Under supervision of Prof. Baerends and the late Prof. Snijders, Stan implemented TDDFT in ADF, winning the 1998 DSM award for best Ph.D. Chemistry and Chemical Technology thesis in The Netherlands. Stan worked for two more years as a post-doc speeding up ADF before joining SCM, where he has been the CEO since 2001. Stan oversees the development and marketing of the ADF Modeling Suite by initiating, stimulating, and facilitating academic and business collaborations.