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SoftwareX

, volume 1-2 , pages 19-25

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

Mark N. Abraham ¹

Teemu Murtola ²

Roland Schulz ^{3, 4}

Szilárd Páll ¹

Jeremy M. Smith ^{3, 4}

B. Hess ¹

Erik Lindahl ^{1, 5}

Hide authors affiliations Show authors affiliations: 5 affiliations

Theoretical Biophysics, Science for Life Laboratory, KTH Royal Institute of Technology, 17121 Solna, Sweden |

Center for Biomembrane Research, Department of Biochemistry and Biophysics, Stockholm University, SE-10691, Stockholm, Sweden. |

Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee, M407 Walters Life Sciences, 1414 Cumberland Avenue, Knoxville, TN 37996, United States |

⁴

Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 37831, United States |

⁵

Center for Biomembrane Research, Department of Biochemistry & Biophysics, Stockholm University, SE-10691 Stockholm, Sweden |

Publication type: Journal Article

Publication date: 2015-09-01

Elsevier

SoftwareX

scimago Q3

wos Q2

SJR: 0.483

CiteScore: 4.2

Impact factor: 2.4

ISSN: 23527110

DOI: 10.1016/j.softx.2015.06.001

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Computer Science Applications

Software

Abstract

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, prepa ...

Found

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Cite this

GOST |

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GOST Copy

Abraham M. N. et al. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers // SoftwareX. 2015. Vol. 1-2. pp. 19-25.

GOST all authors (up to 50) Copy

Abraham M. N., Murtola T., Schulz R., Páll S., Smith J. M., Hess B., Lindahl E. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers // SoftwareX. 2015. Vol. 1-2. pp. 19-25.

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1016/j.softx.2015.06.001

UR - https://doi.org/10.1016/j.softx.2015.06.001

TI - GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

T2 - SoftwareX

AU - Abraham, Mark N.

AU - Murtola, Teemu

AU - Schulz, Roland

AU - Páll, Szilárd

AU - Smith, Jeremy M.

AU - Hess, B.

AU - Lindahl, Erik

PY - 2015

DA - 2015/09/01

PB - Elsevier

SP - 19-25

VL - 1-2

SN - 2352-7110

ER -

BibTex

Cite this

BibTex (up to 50 authors) Copy

@article{2015_Abraham,

author = {Mark N. Abraham and Teemu Murtola and Roland Schulz and Szilárd Páll and Jeremy M. Smith and B. Hess and Erik Lindahl},

title = {GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers},

journal = {SoftwareX},

year = {2015},

volume = {1-2},

publisher = {Elsevier},

month = {sep},

url = {https://doi.org/10.1016/j.softx.2015.06.001},

pages = {19--25},

doi = {10.1016/j.softx.2015.06.001}

}

Publisher

Elsevier

Journal

SoftwareX

scimago Q3

wos Q2

SJR

0.483

CiteScore

4.2

Impact factor

2.4

ISSN

23527110 (Print, Electronic)