GROMACS 2016 Developer Workshop: GROMACS on highly parallel and heterogeneous platforms
On May 19–20, a group of >50 GROMACS developers and users gathered at the Max Planck Institute for biophysical Chemistry in Göttingen to discuss various aspects of software development and future directions for GROMACS.
The agenda contained talks and discussions about
- the history and design principles of GROMACS,
- how to do code development,
- constant pH and lambda dynamics,
- scalable electrostatics methods,
- external potentials,
and many more. Most of the talks were recorded (some weren't due to technical issues—sorry for that!) and can be found below. Due to legal regulations we can only make the talks public where we have an explicit agreement of the speakers, which also means that the discussion is not part of the following videos.
Slides of the talks (PDF files)
- Scientific Code Development (C. Blau) 240.38 kB
- External Potentials From Experimental Data (C. Blau) 464.14 kB
- Molecular Dynamics at Constant pH (G. Groenhof) 6.89 MB
- FMM - GPU implementation and lambda dynamics (B. Kohnke) 1.81 MB
- Compute Power Optimization by Cluster & Simulation Setup (C. Kutzner) 7.76 MB
- A lambda-dynamics module for GROMACS (T. Ullmann) 18.1 MB