Hands-on workshop Penn State, 29 March
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.
The workshop will take place in Millennium Science Complex W-201 on 29 March 2019.
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
- Predict thermodynamic properties in solution with COSMO-RS
Program:
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. Slides are available as pdf.
In the afternoon we will also extensively work with the graphical user interface and cover advanced MD applications, including ReaxFFand 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!
Preliminary schedule
| 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, quick property predictions with COSMO-RS |
| 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 |