| 1. |
- Abraham, Mark James, 1977-, et al.
(författare)
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GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
- 2015
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Ingår i: SoftwareX. - : Elsevier. - 2352-7110. ; 1-2, s. 19-25
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Tidskriftsartikel (refereegranskat)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. 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.
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| 2. |
- Batley, Richard, et al.
(författare)
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New appraisal values of travel time saving and reliability in Great Britain
- 2019
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Ingår i: Transportation. - : Springer. - 0049-4488 .- 1572-9435. ; 46:3, s. 583-621
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Tidskriftsartikel (refereegranskat)abstract
- This paper provides an overview of the study Provision of market research for value of time savings and reliability' undertaken by the Arup/ITS Leeds/Accent consortium for the UK Department for Transport (DfT). The paper summarises recommendations for revised national average values of in-vehicle travel time savings, reliability and time-related quality (e.g. crowding and congestion), which were developed using willingness-to-pay (WTP) methods, for a range of modes, and covering both business and non-work travel purposes. The paper examines variation in these values by characteristics of the traveller and trip, and offers insights into the uncertainties around the values, especially through the calculation of confidence intervals. With regards to non-work, our recommendations entail an increase of around 50% in values for commute, but a reduction of around 25% for other non-workrelative to previous DfT WebTAG' guidance. With regards to business, our recommendations are based on WTP, and thus represent a methodological shift away from the cost saving approach (CSA) traditionally used in WebTAG. These WTP-based business values show marked variation by distance; for trips of less than 20miles, values are around 75% lower than previous WebTAG values; for trips of around 100miles, WTP-based values are comparable to previous WebTAG; and for longer trips still, WTP-based values exceed those previously in WebTAG.
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| 3. |
- Ebi, Kristie L., et al.
(författare)
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Using Detection And Attribution To Quantify How Climate Change Is Affecting Health
- 2020
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Ingår i: Health Affairs. - : Project HOPE. - 0278-2715 .- 1544-5208. ; 39:12, s. 2168-2174
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Tidskriftsartikel (refereegranskat)abstract
- The question of whether, how, and to what extent climate change is affecting health is central to many climate and health studies. We describe a set of formal methods, termed detection and attribution, used by climatologists to determine whether a climate trend or extreme event has changed and to estimate the extent to which climate change influenced that change. We discuss events where changing weather patterns were attributed to climate change and extend these analyses to include health impacts from heat waves in 2018 and 2019 in Europe and Japan, and we show how such impact attribution could be applied to melting ice roads in the Arctic. Documenting the causal chain from emissions of greenhouse gases to observed human health outcomes is important input into risk assessments that prioritize health system preparedness and response interventions and into financial investments and communication about potential risk to policy makers and to the public.
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| 4. |
- Ely, Jeremy C., et al.
(författare)
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Do subglacial bedforms comprise a size and shape continuum?
- 2016
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Ingår i: Geomorphology. - : Elsevier BV. - 0169-555X .- 1872-695X. ; 257, s. 108-119
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Tidskriftsartikel (refereegranskat)abstract
- Understanding the evolution of the ice-bed interface is fundamentally important for gaining insight into the dynamics of ice masses and how subglacial landforms are created. However, the formation of the suite of landforms generated at this boundary - subglacial bedforms - is a contentious issue that is yet to be fully resolved. Bedforms formed in aeolian, fluvial, and marine environments either belong to separate morphological populations or are thought to represent a continuum of forms generated by the same governing processes. For subglacial bedforms, a size and shape continuum has been hypothesised, yet it has not been fully tested. Here we analyse the largest data set of subglacial bedform size and shape measurements ever collated (96,900 bedforms). Our results show that flutes form a distinct population of narrow bedforms. However, no clear distinction was found between drumlins and megascale glacial lineations (MSGLs), which form a continuum of subglacial lineations. A continuum of subglacial ribs also exists, with no clear size or shape distinctions indicating separate populations. Furthermore, an underreported class of bedform with no clear orientation to ice flow (quasi-circular bedforms) overlaps with the ribbed and lineation continua and typically occurs in spatial transition zones between the two, potentially merging these three bedform types into a larger continuum.
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| 5. |
- Pronk, Sander, et al.
(författare)
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GROMACS 4.5 : a high-throughput and highly parallel open source molecular simulation toolkit
- 2013
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Ingår i: Bioinformatics. - : Oxford University Press (OUP). - 1367-4803 .- 1367-4811. ; 29:7, s. 845-854
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Tidskriftsartikel (refereegranskat)abstract
- Motivation: Molecular simulation has historically been a low-throughput technique, but faster computers and increasing amounts of genomic and structural data are changing this by enabling large-scale automated simulation of, for instance, many conformers or mutants of biomolecules with or without a range of ligands. At the same time, advances in performance and scaling now make it possible to model complex biomolecular interaction and function in a manner directly testable by experiment. These applications share a need for fast and efficient software that can be deployed on massive scale in clusters, web servers, distributed computing or cloud resources. Results: Here, we present a range of new simulation algorithms and features developed during the past 4 years, leading up to the GROMACS 4.5 software package. The software now automatically handles wide classes of biomolecules, such as proteins, nucleic acids and lipids, and comes with all commonly used force fields for these molecules built-in. GROMACS supports several implicit solvent models, as well as new free-energy algorithms, and the software now uses multithreading for efficient parallelization even on low-end systems, including windows-based workstations. Together with hand-tuned assembly kernels and state-of-the-art parallelization, this provides extremely high performance and cost efficiency for high-throughput as well as massively parallel simulations.
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