Improved GROMACS Scaling on Ethernet Switched Clusters. - Carsten Kutzner; David van der Spoel; Martin Fechner; Erik Lindahl; Udo W. Schmitt; Bert L. de Groot; Helmut Grubmüller (PVM/MPI, 2006)

Speeding up parallel GROMACS on high-latency networks. - Carsten Kutzner; David van der Spoel; Martin Fechner; Erik Lindahl; Udo W. Schmitt; Bert L. de Groot; Helmut Grubmüller (J. Comput. Chem., 2007)

Extreme Scaling Workshop at the LRZ. - Momme Allalen; Gurvan Bazin; Christoph Bernau; Arndt Bode; David Brayford; Matthias Brehm; Jürg Diemand; Klaus Dolag; Jan Engels; Nicolay Hammer; Herbert Huber; Ferdinand Jamitzky; et al. (PARCO, 2013)

Scaling of the GROMACS 4.6 molecular dynamics code on SuperMUC. - Carsten Kutzner; Rossen Apostolov; Berk Hess; Helmut Grubmüller (PARCO, 2013)

Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS. - Szilárd Páll; Mark James Abraham; Carsten Kutzner; Berk Hess; Erik Lindahl (EASC, 2014)

Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. - Carsten Kutzner; Szilárd Páll; Martin Fechner; Ansgar Esztermann; Bert L. de Groot; Helmut Grubmüller (J. Comput. Chem., 2015)

More bang for your buck: Improved use of GPU nodes for GROMACS 2018. - Carsten Kutzner; Szilárd Páll; Martin Fechner; Ansgar Esztermann; Bert L. de Groot; Helmut Grubmüller (J. Comput. Chem., 2019)

GROMEX: A Scalable and Versatile Fast Multipole Method for Biomolecular Simulation. - Bartosz Kohnke; Thomas R. Ullmann; Andreas Beckmann; Ivo Kabadshow; David Haensel; Laura Morgenstern; Plamen Dobrev; Gerrit Groenhof; Carsten Kutzner; Berk Hess; Holger Dachsel; Helmut Grubmüller (Software for Exascale Computing, 2020)

A CUDA fast multipole method with highly efficient M2L far field evaluation. - Bartosz Kohnke; Carsten Kutzner; Andreas Beckmann; Gert Lube; Ivo Kabadshow; Holger Dachsel; Helmut Grubmüller (Int. J. High Perform. Comput. Appl., 2021)

GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design. - Carsten Kutzner; Christian Kniep; Austin Cherian; Ludvig Nordstrom; Helmut Grubmüller; Bert L. de Groot; Vytautas Gapsys (J. Chem. Inf. Model., 2022)

Constant pH Simulation with FMM Electrostatics in GROMACS. (A) Design and Applications. - Eliane Briand; Bartosz Kohnke; Carsten Kutzner; Helmut Grubmüller (CoRR, 2024)

Constant pH Simulation with FMM Electrostatics in GROMACS. (B) GPU Accelerated Hamiltonian Interpolation. - Bartosz Kohnke; Eliane Briand; Carsten Kutzner; Helmut Grubmüller (CoRR, 2024)

Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC Cluster. - Carsten Kutzner; Vedran Miletic; Karen Palacio Rodríguez; Markus Rampp; Gerhard Hummer; Bert L. de Groot; Helmut Grubmüller (J. Comput. Chem., 2025)