29 March 2019: 1-day AMS workshop at Penn State
Penn State researchers will learn hands-on how to use the Amsterdam Modeling Suite with its powerful GUI and, AMS driver and computational chemistry engines. Contact us for details on how to join the workshop and get started with an evaluation version of our 2019 pre-release version.
Learn how to:
- Build and import molecules and periodic structures
- Set up complex PES, MD and MC tasks with AMS’s GUI & driver
- Visualize spectra, optimizations, MD runs, electronic structure, orbital & density properties
As always, let us know what you would like to learn!
The morning session focuses on periodic systems and will cover building molecules, surfaces, visualizing band structures, advanced DOS and orbital analysis, and transition state searches.
In the afternoon we will also extensively work with the graphical user interface and cover advanced MD applications, including ReaxFF and the new force field training module. There will be sufficient time to discuss your own research projects and get hands on with your own topics and interests!
|9 – 9.30am||Introduction to AMS and its modules|
|9:30 – 10am||GUI: building & importing molecules and periodic systems|
|10 – 10.15am||Coffee break|
|10.15 – noon||Band structures, (P)DOS, COOP, pEDA-NOCV, finding TS, UV/VIS & other spectra|
|noon – 1pm||Lunch break|
|1- 2.30pm||ReaxFF: setting up calculations, acceleration, reaction analysis, building training sets|
|2.30 – 2.45pm||Coffee break|
|3 – 5pm||Specialized topics, own examples from research, discussion|
Fall 2018 workshops: Beijing, Dalian, Osaka, Tokyo
With our reseller FermiTech and research groups in China we had two 2-day workshops in Beijing (22+23 October) and Dalian (24+25 October).
The first training day will involve basic and a few advanced features of our DFT codes ADF and BAND, DFTB and COSMO-RS and will introduce the AMS driver for PES exploration (see hands-on slides as pdf). The second training day will be on advanced ReaxFF features (sees pdf), mainly ReaxFF parameter fitting.
The week thereafter in Japan we have a 1-day ReaxFF parameterization workshop in Osaka with Prof. Hagita (see slides) and a 2-day workshop (slides) with our reseller Molsis in Tokyo, focusing on ReaxFF acceleration and, again, on ReaxFF force field fitting.