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GROMEX: A Scalable and Versatile Fast Multipole Method for Biomolecular Simulation.

, , , , , , , , , and 2 other author(s). Software for Exascale Computing, volume 136 of Lecture Notes in Computational Science and Engineering, Springer, (2020)

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A CUDA fast multipole method with highly efficient M2L far field evaluation., , , , , , and . Int. J. High Perform. Comput. Appl., (2021)GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation, , , and . Journal of Chemical Theory and Computation, 4 (3): 435-447 (2008)GROMACS in the cloud: A global supercomputer to speed up alchemical drug design., , , , , , and . CoRR, (2022)Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS., , , , and . EASC, volume 8759 of Lecture Notes in Computer Science, page 3-27. Springer, (2014)GROMEX: A Scalable and Versatile Fast Multipole Method for Biomolecular Simulation., , , , , , , , , and 2 other author(s). Software for Exascale Computing, volume 136 of Lecture Notes in Computational Science and Engineering, Springer, (2020)Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS., , , , and . CoRR, (2015)Extreme Scaling Workshop at the LRZ., , , , , , , , , and 9 other author(s). PARCO, volume 25 of Advances in Parallel Computing, page 691-697. IOS Press, (2013)More bang for your buck: Improved use of GPU nodes for GROMACS 2018., , , , , and . J. Comput. Chem., 40 (27): 2418-2431 (2019)Scaling of the GROMACS 4.6 molecular dynamics code on SuperMUC., , , and . PARCO, volume 25 of Advances in Parallel Computing, page 722-727. IOS Press, (2013)