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GROMACS: High perfo...
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
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- Abraham, Mark James, 1977- (författare)
- KTH,Science for Life Laboratory, SciLifeLab,Teoretisk biologisk fysik
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Murtola, Teemu (författare)
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Schulz, Roland (författare)
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visa fler...
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- Pall, Szilard (författare)
- KTH,Science for Life Laboratory, SciLifeLab,Teoretisk biologisk fysik
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Smith, Jeremy C. (författare)
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- Hess, Berk (författare)
- KTH,Science for Life Laboratory, SciLifeLab,Teoretisk biologisk fysik
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- Lindahl, Erik, 1972- (författare)
- KTH,Science for Life Laboratory, SciLifeLab,Teoretisk biologisk fysik
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visa färre...
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(creator_code:org_t)
- Elsevier, 2015
- 2015
- Engelska.
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Ingår i: SoftwareX. - : Elsevier. - 2352-7110. ; 1-2, s. 19-25
- Relaterad länk:
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https://doi.org/10.1...
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http://www.sciencedi...
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https://kth.diva-por... (primary) (Raw object)
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https://doi.org/10.1...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of calculation types, preparation and analysis tools. Several advanced techniques for free-energy calculations are supported. In version 5, it reaches new performance heights, through several new and enhanced parallelization algorithms. These work on every level; SIMD registers inside cores, multithreading, heterogeneous CPU–GPU acceleration, state-of-the-art 3D domain decomposition, and ensemble-level parallelization through built-in replica exchange and the separate Copernicus framework. The latest best-in-class compressed trajectory storage format is supported.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- Molecular dynamics
- GPU
- SIMD
- Free energy
- Kemi
- Chemistry
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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