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?