BioExcel supported the first workshop on “Sharing Data from Molecular Simulations – SDMS18”, which took place in Stockholm between 25-27th Nov. 2018. Here you can find recordings of the talks and discussions during the workshop. A follow-up event, organized by MolSSI, is planned for 2019 in USA.
Below you will find recordings of the talks, or download the presentation slides.
Sunday 25 November
Introduction of the workshop and explanation of the goals (Matthieu Chavent, IPBS, Toulouse, France)
Explanation of the discussions format (gamestorming) and mockup example (Mikael Trellet, Utrecht University, Netherlands)
Monday 26 November
Session I: Standardization of file formats
Introduction of the topic by Mark Abraham (KTH Royal Institute of Technology, Stockholm, Sweden)
Preliminary talk 1 from Erik Lindahl (University of Stockholm, KTH Royal Institute of Technology, Stockholm, Sweden)
Preliminary talk 1 from Alexandre Bonvin (Utrecht University, Netherlands)
Breakout discussions
Presented by:
- Phillip Stansfeld (University of Oxford, UK),
- Mikael Trellet (Utrecht University, Netherlands)
- Daniel Smith (MolSSI, Blackburg, USA)
- Johanna Tiemann (University of Leipzig, Germany)
Session II: Tools for Sharing of Trajectory Files
Introduction to the topic by Daniel Smith (MolSSI)
Preliminary talk by Jana Selent (University Pompeu Fabra, Barcelona, Spain)
Preliminary talk by Johanna Tiemann (University of Leipzig, Germany, Twitter: @j0kaso)
Breakout discussion
- John Chodera (Memorial Sloan Kettering Cancer Center, New-York, USA, @jchodera)
- Karmen Condic-Jurkic (@karmecon)
- Samuli Ollila (University of Helsinki)
- Lucie Delemotte (KTH Royal institute of Technology, Stockholm, Sweden, @DelemotteLab)
Session III: Streamlining Molecular Simulations Data
Introduction to the topic by John Chodera (Memorial Sloan Kettering Cancer Center, New-York, USA, @jchodera)
Preliminary talk by Philip Stansfeld (University of Oxford, UK, @pstansfeld)
Preliminary talk by Christopher Woods (University of Bristol, UK, @chryswoods)
Breakout discussion:
- Christian Blau
- Christopher Woods (University of Bristol, UK, @chryswoods)
- Jonathan Barnoud
- Mark Abraham (KTH Royal Institute of Technology, Stockholm, Sweden)
Tuesday 27 November
Session IV: Reproducibility
Introduction to the topic by Karmen Condic-Jurkic (@karmecon)
Preliminary talk from Helmut Grubmüller (Max Planck Institute for Biophysical Chemistry, Göttingen, Germany)
Preliminary talk from Samuli Ollila (University of Helsinki)
Breakout discussions presented by:
Mikael Trellet (Utrecht University, Netherlands)
Alexandre Bonvin (Utrecht University, Netherlands)
Mark Abraham (KTH Royal institute of Technology, Stockholm, Sweden)
Chris Woods (Advanced Computing Research Centre, University of Bristol, UK)
