The 2018 workshop, 17–19 October in Göttingen, set out to provide opportunities for GROMACS developers and power-users to use or implement their own enhanced simulation protocols, involving for example fast multipole methods, constant pH, or experimental constraints from microscopy/spectroscopy. Key questions included:
- How can a highly optimized, parallel simulation code provide a general infrastructure that allows 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?