GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
نویسندگان
چکیده
منابع مشابه
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation.
Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machi...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2008
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct700301q