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, Professor
- Andrey Alekseenko, Researcher
- Farzaneh Jalalypour, Researcher
- Magnus Lundborg, Researcher
- Alessandra Villa, Researcher
- Sebastian Wingbermühle, Researcher
- Cathrine Bergh, PhD Student
- Szilárd Páll, PhD Student
- Tatjana Shugaeva, PhD Student
Recent publications
- Páll S, Zhmurov A, Bauer P, Abraham M, Lundborg M, Gray A, Hess B, Lindahl E. Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS. The Journal of Chemical Physics (2020) 153(13) 134110. doi: 10.1063/5.0018516
- 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.) EASC 2014: Solving Software Challenges for Exascale. 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
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