Spring School in Computational Chemistry @ CSC

Europe/Helsinki
Training room Dogmi, 1st floor (CSC - IT Center for Science)

Training room Dogmi, 1st floor

CSC - IT Center for Science

Life Science Center, Keilaranta 14, Espoo, Finland
Description
This course provides a comprehensive, tutorial-style, hands-on, introductory and intermediate-level treatment of all the essential ingredients for molecular modeling and computational chemistry using modern supercomputers. Standard approaches such as classical and ab initio molecular dynamics, electronic structure models as well as several more special topics are explained and exemplified by prominent researchers in the field. The workshop is a must for graduate students in the field, providing an overview on "what can be calculated and how should it be done", without forgetting the important aspect of network building.

There will be a poster session on Tuesday. The participants get to vote for the best poster and the winner will receive a small prize.

Learning outcome
An overview on common methods in computational chemistry and molecular modelling and to related HPC software packages.

Pre-requisites
Working knowledge and some work experience from some branch of computational chemistry.

Lecturers:
  • Alexander de Vries (University of Groningen, Netherlands)
  • Mikael Johansson (University of Helsinki, Finland)
  • Heikki Tuononen (University of Jyväskylä, Finland)
  • Matti Gröhn (Finnish Institute of Occupational Health)
  • Michael Patzschke (University of Helsinki, Finland)
  • Peter Spijker (Aalto University, Finland)
  • Adam Foster (Aalto University, Finland)
  • Atte Sillanpää (CSC - IT Center for Science, Finland)
  • Jussi Enkovaara (CSC - IT Center for Science, Finland)
  • Nino Runeberg (CSC - IT Center for Science, Finland)
  • Martti Louhivuori (CSC - IT Center for Science, Finland)
Price:
Free of charge
Slides
Support
    • Welcome and introduction Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

    • Introduction to electronic-structure theory Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Lecturer: Mikael Johansson

    • 10:30 AM
      Coffee break .

      .

    • Introduction to electronic-strucutre theory Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Mikael Johansson

    • 12:00 PM
      Lunch break .

      .

    • Using CSC's environment Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

    • QC workshop (advanced) TBA

      TBA

    • QC workshop (basics) TBA

      TBA

    • QC workshop (intermediate) TBA

      TBA

    • 2:30 PM
      Coffee break .

      .

    • QC workhsop (advanced) TBA

      TBA

    • QC workhsop (intermediate) TBA

      TBA

      Life Science Center, Keilaranta 14, Espoo, Finland
    • QC workshop (basics) TBA

      TBA

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 4:30 PM
      Break .

      .

    • Wrap-up discussion Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

    • 5:00 PM
      Poster session Training lobby

      Training lobby

    • Introduction to Classical MD Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Lecturer: Alex de Vries

    • 10:30 AM
      Coffee break .

      .

    • Introduction to Classical MD Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Alex de Vries

    • 12:00 PM
      Lunch break .

      .

    • MD workshop (advanced) TBA

      TBA

    • MD workshop (basic) TBA

      TBA

    • MD workshop (intermediate) TBA

      TBA

    • 2:30 PM
      Coffee break .

      .

    • MD workshop (advanced) Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

    • MD workshop (basics) TBA

      TBA

      Life Science Center, Keilaranta 14, Espoo, Finland
    • MD workshop (intermediate) Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 4:30 PM
      Break .

      .

    • Wrap-up discussion Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Life Science Center, Keilaranta 14, Espoo, Finland
    • Accelerated sampling techniques Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Alexander de Vries

    • 10:00 AM
      Coffee break .

      .

    • Modeling solid/liquid interface Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Peter Spijker

    • 11:00 AM
      Break .

      .

    • Overview on experimental methods Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Heikki Tuononen

    • 12:00 PM
      Lunch break .

      .

    • Visual data analysis Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Matti Gröhn

    • 2:30 PM
      Coffee break .

      .

    • Visualizing your results. An introduction to VMD. Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Michael Patzschke

    • 4:30 PM
      Break .

      .

    • Scientific writing Sauna premises, Life Science Center

      Sauna premises, Life Science Center

      Lecturer: Adam Foster

    • 5:30 PM
      Sauna evening & dinner Sauna premises, Life Science Center

      Sauna premises, Life Science Center

    • Excited states Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Jussi Enkovaara

    • 10:00 AM
      Coffee break .

      .

    • Overview of solvation methods Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Atte Sillanpää

    • 11:00 AM
      Break .

      .

    • What can go wrong... + wrap-up Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Atte Sillanpää

    • 12:00 PM
      Lunch .

      .