GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
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, 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. This 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. Finally, the latest best-in-class compressed trajectory storage format is supported.
- Authors:
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Biological and Environmental Research (BER)
- OSTI Identifier:
- 1252791
- Alternate Identifier(s):
- OSTI ID: 1376606
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Published Article
- Journal Name:
- SoftwareX
- Additional Journal Information:
- Journal Name: SoftwareX Journal Volume: 1-2 Journal Issue: C; Journal ID: ISSN 2352-7110
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING; Molecular dynamics; GPU; SIMD; Free energy
Citation Formats
Abraham, Mark James, Murtola, Teemu, Schulz, Roland, Páll, Szilárd, Smith, Jeremy C., Hess, Berk, and Lindahl, Erik. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. United States: N. p., 2015.
Web. doi:10.1016/j.softx.2015.06.001.
Abraham, Mark James, Murtola, Teemu, Schulz, Roland, Páll, Szilárd, Smith, Jeremy C., Hess, Berk, & Lindahl, Erik. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. United States. https://doi.org/10.1016/j.softx.2015.06.001
Abraham, Mark James, Murtola, Teemu, Schulz, Roland, Páll, Szilárd, Smith, Jeremy C., Hess, Berk, and Lindahl, Erik. Tue .
"GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers". United States. https://doi.org/10.1016/j.softx.2015.06.001.
@article{osti_1252791,
title = {GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers},
author = {Abraham, Mark James and Murtola, Teemu and Schulz, Roland and Páll, Szilárd and Smith, Jeremy C. and Hess, Berk and Lindahl, Erik},
abstractNote = {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. This 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. Finally, the latest best-in-class compressed trajectory storage format is supported.},
doi = {10.1016/j.softx.2015.06.001},
journal = {SoftwareX},
number = C,
volume = 1-2,
place = {United States},
year = {Tue Sep 01 00:00:00 EDT 2015},
month = {Tue Sep 01 00:00:00 EDT 2015}
}
https://doi.org/10.1016/j.softx.2015.06.001
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Multiscale molecular dynamics simulations of rotary motor proteins
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Molecular simulation and in vitro evaluation of chitosan nanoparticles as drug delivery systems for the controlled release of anticancer drug cytarabine against solid tumours
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Permeability and ammonia selectivity in aquaporin TIP2;1: linking structure to function
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Computational microscopy study of the granular structure and pH dependence of PEDOT:PSS
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Elucidating the role of surface chemistry on cationic phosphorus dendrimer–siRNA complexation
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Revealing the role of different nitrogen functionalities in the drug delivery performance of graphene quantum dots: a combined density functional theory and molecular dynamics approach
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Structural and thermodynamic insights into β-1,2-glucooligosaccharide capture by a solute-binding protein in Listeria innocua
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Simulations of the regulatory ACT domain of human phenylalanine hydroxylase (PAH) unveil its mechanism of phenylalanine binding
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Identification, characterization, and structural analyses of a fungal endo-β-1,2-glucanase reveal a new glycoside hydrolase family
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A two-component protease in Methylorubrum extorquens with high activity toward the peptide precursor of the redox cofactor pyrroloquinoline quinone
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Molecular dynamics perspective on the thermal stability of mandelate racemase
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Pharmacophore-based virtual screening approach for identification of potent natural modulatory compounds of human Toll-like receptor 7
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Mechanically inferior constituents in spider silk result in mechanically superior fibres by adaptation to harsh hydration conditions: a molecular dynamics study
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An unexpected dynamic binding mode between coagulation factor X and Rivaroxaban reveals importance of flexibility in drug binding
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Towards a molecular basis of ubiquitin signaling: A dual-scale simulation study of ubiquitin dimers
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Characterizing the Diversity of the CDR-H3 Loop Conformational Ensembles in Relationship to Antibody Binding Properties
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The Energetic Viability of Δ1-Piperideine Dimerization in Lysine-derived Alkaloid Biosynthesis
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Novel Hit Compounds as Putative Antifungals: The Case of Aspergillus fumigatus
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Characterization of HIV-2 Protease Structure by Studying Its Asymmetry at the Different Levels of Protein Description
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Molecular Interaction-Based Exploration of the Broad Spectrum Efficacy of a Bacillus thuringiensis Insecticidal Chimeric Protein, Cry1AcF
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