Amsterdam Modeling Suite workshops

 

22 May 2019: half-day AMS workshop in Taipei (NTU)

Contact us for more info 

Topics to be discussed:

  • Build and import molecules and periodic structures
  • Simple and complex exploration of the potential energy surfaces: 2D scans, transition states, molecule gun
  • Visualize spectra, optimizations, MD trajectories, orbital level diagrams and MOs, band structures, pDOS, density properties
  • Advanced ReaxFF features: acceleration, reaction analysis, parameterization 
  • Predict thermodynamic properties in solution with COSMO-RS

Download materials: 

  • Introduction slides (pptx)
  • Hands-on slides (pptx), CVHD tutorial (pdf), ReaxFF parameterization (pdf)

29 May 2019: 1-day AMS workshop in Seoul

We cordially invite South Korean chemists, material scientists, and chemical engineers to participate in the hands-on workshop organized by our reseller T&J Tech in Seoul. You will learn hands on how to use the Amsterdam Modeling Suite with its powerful GUI, the AMS driver, and the computational chemistry engines. Register with T&J Tech for details on how to join the workshop and get started with AMS2019!

Learn how to:

  • Build and import molecules and periodic structures
  • Simple and complex exploration of the potential energy surfaces: 2D scans, transition states, molecule gun
  • Visualize spectra, optimizations, MD trajectories, orbital level diagrams and MOs, band structures, pDOS, density properties
  • Predict thermodynamic properties in solution with COSMO-RS
  • Use advanced ReaxFF features: acceleration, reaction analysis, parameterization 

Download materials: 

As always, we would love to hear what you would like to learn! 
The morning session focuses on getting started with the graphical user interface and using electronic structure methods: molecular and periodic DFT with ADF & BAND, quick calculations with MOPAC & DFTB. 

In the afternoon we will 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!

Preliminary schedule

9 – 9.30am Introduction to AMS and its modules
9:30  – 10.30am getting started with the GUI: building & importing molecules and periodic systems, visualizing orbitals, band structures & related properties
10.30 – 10.45am Coffee break
10.45 – noon Scanning PES, finding TS, UV/VIS & other spectra, quick property predictions with COSMO-RS
noon – 1pm Lunch break
1- 2.30pm ReaxFF: setting up simple calculations & visualizing results
 2.30 – 2.45pm  Coffee break
 3 – 5pm  ReaxFF: acceleration methods, introduction to building training sets & parameterization 

Future workshops notifications and requests

Let us know if you would like to have a specific or general workshop at your University or Institute! We gladly adapt the schedule and suggested exercises according to the interest of the participants. Subscribe below for notifications on upcoming workshops.

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, the AMS driver, and computational chemistry engines.

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: 

Download the workshop slides (ca. 145 MB)

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!

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

Fall 2018 workshops: Beijing, Dalian, Osaka, Tokyo

Note: Since these workshops we have considerably improved the GUI support in our development versions, making it much easier to build training data and optimizing parameters. Try out the new ReaxFF parameterization tutorial.

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.

bond boost polymerization

Workshop exercises

After an introduction and  short demo, we usually let participants choose from basic and advanced exercises. We also have excellent teaching materials available.

Workshop programs

Example schedule for a 1-day workshop:

09.30-10.30: Introduction and overview of the ADF Modeling Suite
10.30-12.00: Getting started: building molecules, basic calculations
12.00-13.00: Lunch
13.00-17.00: Advanced exercises, further discussions

Previous workshops

  • 1-day Workshop, Daejeon (9 February 2018, Fedor)
  • 2-day workshop, Almaty (21-22 September 2017, Alexei)
  • 1-day workshop, IDRIS, Orsay, (30 June 2017, Ole)
  • Half-day workshop, SHARCNET, Waterloo, Canada (12 June 2017, Thomas)
  • Half-day workshop, HPCS2017, Kingston (6 June 2017, Thomas)
  • 2-day workshops in China, (Xiamen 16-17, Shanghai 19-20 May, Fedor). See slides 
  • One-day workshop CSC training facilities in Espoo (3 May 2017, Ole)
  • 1-day hands on workshop, TU Dresden (27 March 2017, Mirko & Thomas)
  • 2-day hands-on ReaxFF workshop, London (27+28 September 2016)
  • 1-day hands-on workshop A*CRC, Singapore (8 July 2016)
  • 1-day hands-on workshop NCHC, Hsinchu, Taiwan (1 July 2016)
  • 1-week ADF workshop (TCCM) at VU Amsterdam (18-22 April 2016)
  • 1-day ADF workshop at the CASCaM, UNT (21 March 2014)
  • 2-day ADF+ReaxFF NSCCS workshop (8+9 April 2014)
  • 1-day ADF workshop at the Universität Ulm (22 September 2014)
  • 1-day ADF workshop at the Ludwig-Maximilians-Universität (23 September 2014)
  • 1-day ADF workshop at Hong Kong University (12 May 2015)
  • 1-day ADF workshop at the National Supercomputing Center in Shenzhen (13 May 2015)
  • 1-day ADF workshop at Tsinghua University (16 May 2015)
  • 1-day ADF workshop at George Washington University (12 August 2015)

Workshop materials from collaborations

Please credit the authors if you (re-)use their workshop materials. You can also have a look at the teaching materials and webinars.

Specialized Webinars by expert users and developers:

These cover advanced topics such as electronic couplings, QM/MM, DIM/QM for SERS, ETS-NOCV for chemical bonding analysis. On the webinar page you can register for upcoming presentations, or play back previous ones.