GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation.
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation.
B. Hess,Carsten Kutzner,D. van der Spoel,E. Lindahl
2008 · DOI: 10.1021/ct700301q
Journal of Chemical Theory and Computation · 15,272 Citations
TLDR
A new implementation of the molecular simulation toolkit GROMACS is presented which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines.