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Welcome to the CECAM extented software development workshop website: Developing interoperable and portable molecular simulation software libraries


This workshop will be held on October 19-20th 2015 at CECAM-DE-JUELICH.

This workshop will bring together developers to share their experience of developing molecular simulation software toolkits. Emphasis will be placed on discussing best-practices for code sharing, code re-use and code extensibility, as well as strategies to facilitate software maintenance. In addition two mini ‘hands-on’ workshops will be organised to teach delegates how to develop code with the molecular simulation library OpenMM (, and the free energy calculations library Plumed ( Delegates will also have the opportunity to suggest coding problems they would like to work on with OpenMM and/or Plumed during the workshop.

Target audience

* Software developers with expertise in molecular simulation software development
* Computational scientists with an interest in learning how to use OpenMM and/or Plumed to write new code.

The following invited speakers have confirmed attendance

John Chodera (Memorial Sloan Kettering Cancer Center)
Peter Eastman (Stanford University)

Gareth Tribello (Queen’s University Belfast)

Christopher Woods (University of Bristol)


Draft Programme

Monday 19 October 2015

Tuesday 20 October 2015

Workshop preparation

Delegates should have downloaded and installed on their laptop OpenMM and Plumed to follow the practical workshops.

For the OpenMM workshop

For the Plumed workshop


Please use the issues tracker (Workshop forum link) to post queries/issues/questions to the workshop organisers.
NOTE: You need to have a github account to be able to post on the forum. Go to if you need to create one.

Workshop forum