CECAM Macromolecular simulation software workshop | Resources | Beckstein Lab

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CECAM Macromolecular simulation software workshop

CECAM Macromolecular simulation software workshop

The CECAM Macromolecular simulation software workshop will be held from Mon 12 Oct, 2015 to Sat 24 Oct 2015 at Forschungszentrum Jülich, Germany.


As the use of biomolecular simulation grows, a corresponding boom in decentralised software development is taking place. We see an increasing focus on high level languages, like Python, and also web portals and services, which combine power and flexibility with a relatively shallow learning curve and promote a paradigm of code sharing, re-use, and extension. The overall aim of the workshop is to promote interaction between end users and software developers.

The 13 day workshop is split into six 2 day events (see the workshop program), starting with a Software Carpentry bootcamp. Attendees are free to pick and choose which events they attend. Each 2 day event will have talks, tutorials and a short “hackathon”. Participants will learn new approaches, identify opportunities for optimisation, integration, and collaboration and study some of the most challenging problems in this domain.

Phil Fowler organized a two-day Workshop on Analyzing Simulation Data and we will introduce MDAnalysis.

For Participants of the Analysis Workshop

Please follow the instructions for participants to

  • install MDAnalysis on your laptop
  • download the real-world example trajectories

We will be there!

  • Graduate student David Dotson is one of the Software Carpentry instructors at the workshop.
  • There will also be a session on MDAnalysis where Oliver Beckstein will speak and run a tutorial/hackathon together with David and Tyler Reddy from the University of Oxford with the goal to teach productive use of this versatile library.

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