Workshop Series: Using the Amsterdam Modeling Suite in HPC Systems, 16-29 March
The organization SURF is hosting a training course comprising four different afternoon sessions on March 16, 21, 23, and 29. After an overview of the Amsterdam Modeling Suite, its basic usage will be demonstrated in a series of hands-on exercises that allow you to easily follow along. In the subsequent events of this series, a group of renowned researchers, will show how to use the Amsterdam Modeling Suite for research in their field of expertise, followed by further hands-on sessions. Do not miss this exciting opportunity and sign up today!
General Program
16 March, with developers from SCM
14:00 – 16.00: Overview of the Amsterdam Modeling Suite.
Hands-on remote queues, building molecules, calculating spectra and properties, building periodic systems, DOS, band structures, conformers, transition states (Fedor, slides).
16.00 – 18.00: Hands-on ReaxFF: Polymers, Parametrization, Chemical Vapor Deposition (CVD), automated reaction pathways. (Conformers). (Thomas, slides)
21 March, with advisors from SURF, Prof. Dr. R. Havenith (Rijksuniversiteit Groningen, The Netherlands) and Prof. Dr. A. da Cunha (Universiteit Antwerpen, Belgium)
14.00-14.30: Introduction to the use of supercomputers and connection to SURF systems
14:30-15:30: Transition state searches and optimization
15:30-16:30: Conceptual Density Functional Theory
16:30-18:00: Hands-on session on the previous topics
23 March, with Prof. Dr. M. Swart (Universitat de Girona, Spain)
14:00-18:00: QM/MM (talks and hands-on)
29 March, with Prof. F. M. Bickelhaupt and Prof. C. Fonseca-Guerra (Vrije Universiteit, The Netherlands)
14:00-15:00: Activations strain model
15:00-16.00: Energy Decomposition Analysis
16:00-18:00: Hands-on session on the previous topics, with Dr. D. Rodrigues Silva and Dr. L. de Azevedo Santos (Vrije Universiteit, The Netherlands)
