Change search
ReferencesLink to record
Permanent link

Direct link
Gromacs: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Theoretical & Computational Biophysics. KTH, Centres, Science for Life Laboratory, SciLifeLab.ORCID iD: 0000-0001-6363-2521
Show others and affiliations
2015 (English)In: SoftwareX, ISSN 2352-7110, Vol. 1-2, 19-25 p.Article in journal (Refereed) PublishedText
Abstract [en]

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.

Place, publisher, year, edition, pages
Elsevier, 2015. Vol. 1-2, 19-25 p.
Keyword [en]
Free energy, Gpu, Molecular dynamics, Simd
National Category
Bioinformatics (Computational Biology)
URN: urn:nbn:se:kth:diva-181194DOI: 10.1016/j.softx.2015.06.001ScopusID: 2-s2.0-84946416234OAI: diva2:900163

Funding Details: 258980, ERC, European Research Council

QC 20160203

Available from: 2016-02-03 Created: 2016-01-29 Last updated: 2016-05-24Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Abraham, Mark JamesHess, BerkLindahl, Erik
By organisation
Theoretical & Computational BiophysicsScience for Life Laboratory, SciLifeLabKTH
Bioinformatics (Computational Biology)

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 95 hits
ReferencesLink to record
Permanent link

Direct link