Welcome to the CECAM extented software development workshop website:
Developing interoperable and portable molecular simulation software libraries
Summary
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 (https://simtk.org/home/openmm), and the free
energy calculations library Plumed (http://www.plumed-code.org/). 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)
Schedule
Draft Programme
Monday 19 October 2015
- 0900 – 0930 Welcome and Introduction to the workshop
- 0930 – 1000 Christopher Woods. How Who is the What, When and Why of Programming
- 1000 – 1030 Gareth Tribello. "Learning from mistakes: Reflections on writing software for molecular simulation"
- 1030 – 1100 Coffee break
- 1100 – 1130 Peter Eastman. "Architecting Scientific Software"
- 1130 – 1200 John Chodera, Redesigning drug design (with open source software)
- 1200 – 1230 Group discussion on best practices for the field
- 1230 – 1330 Lunch
- 1330 – 1500 Plumed workshop
- 1500 – 1530 Coffee break
- 1530 – 1700 Plumed workshop (continued)
- 1700 – 1715 Wrap up
Tuesday 20 October 2015
- 0900 – 1030 OpenMM workshop
- 1030 – 1100 Coffee break
- 1100 – 1230 OpenMM workshop (continued)
- 1230 – 1330 Lunch
- 1330 – 1500 Free form workshop
- 1500 – 1530 Coffee break
- 1530 – 1700 Free form workshop (continued)
- 1700 – 1715 Wrap up
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
Forum
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 https://github.com/
if you need to create one.
Workshop forum