GROMACS 2018 developer / power-user workshop

When and where:

2018-10-17 10:00 – 2018-10-19 15:00

Göttingen, Max Planck Institute for Biophysical Chemistry, Am Fassberg 11

What we want to do:

Make GROMACS more versatile with respect to the development and incorporation of new and enhanced simulation protocols like

  • Fast multipole method
  • Simulations at constant pH
  • guiding a simulation with experimental data (e.g., from cryo-EM or SAXS/WAXS)

Questions driving the workshop:

  • How can a highly optimized, parallel simulation code provide a general enough infrastructure that allows the incorporation of new methods in a straightforward way?
  • Can it do so without sacrificing (parallel) performance?
  • Can the software be made less monolithic and blackbox-like, but more modular and extensible?
  • Can providing an own method become less of a challenge for the average scientist who is not at the same time a GROMACS coding expert?



Venue and support provided by the Theoretical and Computational Biophysics group at the Max Planck Institute for Biophysical Chemistry.

Enabling better science by improving the most popular biomolecular software and spreading best practices and expertise among the communities through consultancy and training.
The Priority Programme “Software for Exascale Computing” (SPPEXA) addresses fundamental research on the various aspects of HPC software, which is particularly urgent against the background that we are currently entering the era of ubiquitous massive parallelism.