Spring School in Computational Chemistry 2020 @ 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

Description

The Spring School provides a comprehensive, tutorial-style, hands-on, introductory and intermediate-level treatment to the essential ingredients for molecular modeling and computational chemistry using modern supercomputers. The School program is being prepared, but the main content will be similar to last years and consists of:

  • Classical molecular dynamics, intro + hands on (1 day)
  • Electronic structure theory, intro  + hands on (1 day)
  • Machine learning in chemistry, intro + hands on
  • Special topics: e.g. on Visualization, Enhanced Sampling Techniques, etc.

The school 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. Watch a short video of one our favourite lecturers contemplate this related to the 2019 School. To get an idea of the depth in which the topics are covered, take a look at the materials from 2019 School.

The School is already fully booked, but we still accept a few registrations to the waiting list. We will notify participants as early as possible if seats become available.

Learning outcome

The learning outcome is to gain an overview of the two main methods in computational chemistry — molecular dynamics and electronic structure calculations — in connection with related HPC software packages and other useful skills in the trade. The workshop is also suited for an intensive crash course (the first two days) in computational modelling and is expected to be useful for students and researchers also in physics, materials sciences and biosciences. The following "Special topics" then build on this foundation.

Prerequisites

Working knowledge and some work experience from some branch of computational chemistry will be useful. Basic linux skills for hands-on exercises and elementary Python for Machine Learning hands-on. More detailed description of pre-requisites and links for self study.

Programme

The timetable can be seen on the left menu and materials (uploaded after the School) accessed at the bottom of the page. For an overview of the previous event, read a summary blog of the 2019 School. In 2021 the School is likely organized in mid March - stay tuned!

Software used in the School

TBA
 

Lecturers 

Language:  English
Price:         Free of charge

    • 09:00 09:30
      Welcome and Introduction Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      CSC - IT Center for Science

      Dr. Atte Sillanpää

    • 09:30 10:00
      Introduction to Classical MD CSC's training room Dogmi

      CSC's training room Dogmi

      Lecturer: Dr. Luca Monticelli

    • 10:00 10:15
      Coffee break 15m CSC's training lobby

      CSC's training lobby

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 10:15 11:00
      Introduction to Classical MD: continued CSC's training room Dogmi

      CSC's training room Dogmi

      Lecturer: Dr. Luca Monticelli

    • 11:00 11:15
      Break 15m CSC's training lobby

      CSC's training lobby

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 11:15 12:00
      Introduction to Classical MD: continued CSC's training room Dogmi

      CSC's training room Dogmi

      Lecturer: Dr. Luca Monticelli

    • 12:00 13:00
      Lunch 1h Restaurant, Life Science Center Keilaniemi

      Restaurant, Life Science Center Keilaniemi

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 13:00 13:15
      Using CSC's environment - Pitching each tutorial CSC's training room Dogmi

      CSC's training room Dogmi

      Lecturer: Dr. Atte Sillanpää

    • 13:15 14:30
      MD workshop (advanced) TBA

      TBA

      Lecturer: Dr. Martti Louhivuori

    • 13:15 14:30
      MD workshop (basics) TBA

      TBA

      Lecturer: Dr. Atte Sillanpää

    • 13:15 14:30
      MD workshop (intermediate) TBA

      TBA

      Lecturer: Dr. Luca Monticelli

    • 14:30 15:00
      Coffee break 30m CSC's training lobby

      CSC's training lobby

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 15:00 16:30
      MD workshop (advanced) TBA

      TBA

      Lecturer: Dr. Martti Louhivuori

    • 15:00 16:30
      MD workshop (intermediate) TBA

      TBA

      Lecturer: Dr. Luca Monticelli

    • 15:00 16:30
      MD-workshop (basics) TBA

      TBA

      Lecturer: Dr. Atte Sillanpää

    • 16:30 17:00
      Break 30m Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 17:00 19:00
      Flash talks: Each participant presents his/her research in three minutes CSC's training lobby

      CSC's training lobby

    • 09:00 10:00
      Introduction to electronic-structure theory CSC's training room Dogmi

      CSC's training room Dogmi

      Lecturer: Dr. Mikael Johansson

    • 10:00 10:15
      Coffee break 15m CSC's training lobby

      CSC's training lobby

      CSC - IT Center for Science

    • 10:15 11:00
      Introduction to electronic-structure theory: continued CSC's training room Dogmi

      CSC's training room Dogmi

      Lecturer: Dr. Mikael Johansson

    • 11:00 11:15
      Break 15m CSC's training lobby

      CSC's training lobby

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 11:15 12:00
      Introduction to electronic-structure theory: continued CSC's training room Dogmi

      CSC's training room Dogmi

      Lecturer: Dr. Mikael Johansson

    • 12:00 13:00
      Lunch 1h Restaurant, Life Science Center Keilaniemi

      Restaurant, Life Science Center Keilaniemi

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 13:00 13:10
      Using CSC's environment - Pitching each tutorial Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Dr. Atte Sillanpää

    • 13:10 14:30
      QC workshop (advanced) TBA

      TBA

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Dr. Mikael Johansson

    • 13:10 14:30
      QC workshop (basics) TBA

      TBA

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Dr. Michael Patzschke

    • 13:10 14:30
      QC workshop (intermediate) TBA

      TBA

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Dr. Nino Runeberg

    • 14:30 15:00
      Coffee break 30m CSC's training lobby

      CSC's training lobby

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 15:00 16:45
      QC workshop (advanced) TBA

      TBA

      Lecturer: Dr. Mikael Johansson

    • 15:00 16:45
      QC workshop (basics) TBA

      TBA

      Lecturer: Dr. Michael Patzschke

    • 15:00 16:45
      QC workshop (intermediate) TBA

      TBA

      Lecturer: Dr. Nino Runeberg

    • 16:45 17:30
      If needed, continue flash talks from Tuesday Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 09:00 10:00
      Machine Learning in Chemistry CSC's training room Dogmi

      CSC's training room Dogmi

      Lecturers: Dr. Filippo Federici Canova

    • 10:00 10:15
      Coffee break 15m CSC's training lobby

      CSC's training lobby

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 10:15 11:00
      Machine Learning in Chemistry: continued CSC's training room Dogmi

      CSC's training room Dogmi

      Lecturers: Dr. Filippo Federici Canova, Yashasvi Ranawat

    • 11:00 11:15
      Break 15m CSC's training lobby

      CSC's training lobby

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 11:15 12:00
      Machine Learning in Chemistry: continued CSC's training room Dogmi

      CSC's training room Dogmi

      Lecturers: Dr. Filippo Federici Canova, Yashasvi Ranawat

    • 12:00 13:00
      Lunch 1h Restaurant, Life Science Center Keilaniemi

      Restaurant, Life Science Center Keilaniemi

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 13:00 14:00
      Machine Learning in Chemistry: Machine Learning in Chemistry: continued Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturers: Dr. Filippo Federici Canova, Yashasvi Ranawat

    • 14:00 14:15
      Break 15m CSC's training lobby

      CSC's training lobby

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 14:15 15:00
      Enhanced Sampling techniques: Session 1 Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Luca Monticelli

    • 15:00 15:30
      Coffee break 30m Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 15:30 16:30
      Enhanced Sampling techniques: Session 2 Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      CSC - IT Center for Science

      Lecturer: Luca Monticelli

    • 16:30 17:00
      Break and transition 30m Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland

      Transition from training room Dogmi to A-building premises

    • 17:00 17:45
      Human vs Machine

      Lecturer: Prof. Patrick Rinke

    • 17:45 21:00
      Sauna evening & dinner 3h 15m Life Science Center Keilaniemi, A-building, sauna

      Life Science Center Keilaniemi, A-building, sauna

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 09:00 10:00
      Visualization and analysis: Wavefunction Analysis CSC's training room Dogmi

      CSC's training room Dogmi

      Lecturer: Michael Patzschke

    • 10:00 10:15
      Coffee break 15m CSC's training lobby

      CSC's training lobby

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 10:15 11:00
      Visualization and analysis: Visualization with VMD hands-on CSC's training room Dogmi

      CSC's training room Dogmi

      Lecturer: Michael Patzschke

    • 11:00 11:15
      Break 15m CSC's training lobby

      CSC's training lobby

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 11:15 12:00
      Visualization and analysis: Visualization with VMD hands-on CSC's training room Dogmi

      CSC's training room Dogmi

      Lecturer: Michael Patzschke

    • 12:00 13:00
      Lunch 1h Restaurant, Life Science Center Keilaniemi

      Restaurant, Life Science Center Keilaniemi

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 13:00 13:30
      HPC-Europa3: Help with creating your visit application CSC's training room Dogmi

      CSC's training room Dogmi

      Dr. Atte Sillanpää