Our group is responsible for developing GROMACS, a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
Contributors:
- Erik Lindahl, Professor
- Berk Hess, Associate Professor
- Mark Abraham, Software Engineer
- Artem Zhmurov, Software Engineer
- Paul Bauer, Researcher
- Christian Blau, Researcher
- Joe Jordan, Researcher
- Magnus Lundborg, Researcher
- Cathrine Bergh, PhD Student
- Szilárd Páll, PhD Student
Recent publications
- Abraham MJ, Murtola T, Schulz R, Páll S, Smith JC, Hess B, Lindahl E. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX (2015) 1 – 2: 19 – 25. doi: 10.1016/j.softx.2015.06.001.
- Páll S, Abraham MJ, Kutzner C, Hess B, Lindahl E. Tackling exascale software challenges in molecular dynamics simulations with GROMACS. In: Markidis S, Laure E (eds) Solving Software Challenges for Exascale. EASC 2014. Lecture Notes in Computer Science (2015) 8759: 3 – 27. Springer, Cham. doi: 10.1007/978-3-319-15976-8_1.
- Pronk S, Páll S, Schulz R, Larsson P, Bjelkmar P, Apostolov R, Shirts MR, Smith JC, Kasson PM, van der Spoel D, Hess B, Lindahl E. GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit. Bioinformatics (2013) 29: 845 – 854. doi: 10.1093/bioinformatics/btt055.