Spring School in Computational Chemistry @ CSC

Europe/Helsinki
Classroom Dogmi (ground floor) (CSC - IT Center for Science)

Classroom Dogmi (ground 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.

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:
  • Sander Pronk (KTH, Sweden)
  • Dage Sundholm (University of Helsinki, Finland)
  • Ilpo Vattulainen (Tampere University of Technology, Finland)
  • Juha Vaara (University of Oulu, Finland)
  • Adam Foster (Aalto University, Finland)
  • Michael Patzschke (University of Helsinki, Finland)
  • Kari Laasonen (Aalto University, Finland)
  • Matti Gröhn (Finnish Institute of Occupational Health)
  • Atte Sillanpää (CSC - IT Center for Science, Finland)
Price:
Free of charge

Timetable and lecturers are tentative.
Slides
Support
    • 09:15 10:00
      Introduction to Classical MD Classroom Dogmi

      Classroom Dogmi

      Lecturer: Sander Pronk (KTH, Sweden)

    • 10:00 10:15
      Coffee break 15m
    • 10:15 11:00
      Introduction to Classical MD Classroom Dogmi

      Classroom Dogmi

      Lecturer: Sander Pronk (KTH, Sweden)

    • 11:00 11:15
      Break 15m
    • 11:15 12:00
      Introduction to Classical MD Classroom Dogmi

      Classroom Dogmi

      Lecturer: Sander Pronk (KTH, Sweden)

    • 12:00 13:00
      Lunch 1h Restaurant Swing'in Keilaranta

      Restaurant Swing'in Keilaranta

    • 13:00 14:45
      MD workshop (advanced) TBA

      TBA

    • 13:00 14:45
      MD workshop (basics) TBA

      TBA

    • 13:00 14:45
      MD workshop (intermediate) TBA

      TBA

    • 14:45 15:00
      Coffee break 15m
    • 15:00 16:30
      MD workshop (advanced) TBA

      TBA

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

      TBA

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

      TBA

    • 16:30 16:45
      Break 15m
    • 16:45 17:15
      Wrap-up discussion Classroom Dogmi

      Classroom Dogmi

    • 17:15 17:30
      Break 15m
    • 17:30 20:00
      Poster Session Classroom Dogmi

      Classroom Dogmi

    • 09:15 10:00
      Introduction to electronic-structure theory Classroom Dogmi

      Classroom Dogmi

      Lecturer: Dage Sundholm (University of Helsinki)

    • 10:00 10:15
      Coffee break 15m
    • 10:15 11:00
      Introduction to electronic-structure theory Classroom Dogmi

      Classroom Dogmi

      Lecturer: Dage Sundholm (University of Helsinki)

    • 11:00 11:15
      Break 15m
    • 11:15 12:00
      Introduction to electronic-structure theory Classroom Dogmi

      Classroom Dogmi

      Lecturer: Dage Sundholm (University of Helsinki)

    • 12:00 13:00
      Lunch 1h Restaurant Swing'in Keilaranta

      Restaurant Swing'in Keilaranta

    • 13:00 14:45
      QC workhop (intermediate) TBA

      TBA

    • 13:00 14:45
      QC workshop (advanced) TBA

      TBA

    • 13:00 14:45
      QC workshop (basics) TBA

      TBA

    • 14:45 15:00
      Coffee break 15m
    • 15:00 16:30
      QC workshop (advanced) TBA

      TBA

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

      TBA

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

      TBA

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 16:30 16:45
      Break 15m
    • 16:45 17:15
      Wrap-up discussion Classroom Dogmi

      Classroom Dogmi

    • 09:15 10:00
      Ab initio MD Classroom Dogmi

      Classroom Dogmi

      Lecturer: Kari Laasonen (Aalto University)

    • 10:00 10:15
      Coffee break 15m
    • 10:15 11:00
      Excited states Classroom Dogmi

      Classroom Dogmi

      Lecturer: Dage Sundholm (University of Helsinki)

    • 11:00 11:15
      Break 15m
    • 11:15 12:00
      Overview on experimental methods Classroom Dogmi

      Classroom Dogmi

      Lecturer: Michael Patzschke (University of Helsinki)

    • 12:00 13:00
      Lunch 1h Restaurant Swing'in Keilaranta

      Restaurant Swing'in Keilaranta

    • 13:00 14:30
      Unix power use TBA

      TBA

    • 13:00 14:30
      Visual data analysis TBA

      TBA

    • 14:30 15:00
      Coffee break 30m
    • 15:00 16:30
      Model system construction TBA

      TBA

    • 15:00 16:30
      Working with LaTex & gnuplot TBA

      TBA

    • 16:30 16:45
      Break 15m
    • 16:45 17:30
      Scientific writing Life Sicence Center Sauna

      Life Sicence Center Sauna

      Lecturer: Adam Foster (Aalto University)

    • 17:30 20:00
      Sauna evening & dinner 2h 30m Life Science Center Sauna

      Life Science Center Sauna

    • 09:15 10:00
      Chemistry@CSC Classroom Dogmi

      Classroom Dogmi

      Lecturer: Atte Sillanpää (CSC)

    • 10:00 10:15
      Coffee break 15m
    • 10:15 11:00
      Case study: Biosystems Classroom Dogmi

      Classroom Dogmi

      Lecturer: Ilpo Vattulainen (Tampere University of Technology)

    • 11:00 11:15
      Break 15m
    • 11:15 12:00
      Case study: Magnetic properties Classroom Dogmi

      Classroom Dogmi

      Lecturer: Juha Vaara (University of Oulu)

    • 12:00 12:15
      Course wrap-up .

      .

      Atte Sillanpää

    • 12:15 13:00
      Lunch 45m Restaurant Swing'in Keilaranta

      Restaurant Swing'in Keilaranta