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pro vyhledávání: '"Gratl, Fabio Alexander"'
Publikováno v:
In Journal of Computational and Applied Mathematics 1 December 2023 433
Publikováno v:
In Computer Physics Communications April 2022 273
The large computational cost of pairwise force calculations within Molecular Dynamics requires the use of specialist algorithms, such as Linked Cells or Verlet Lists, as well as efficient ways of parallelising such algorithms. There is, however, no `
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______518::e0fecea2300f79416c4f54714a371a55
https://mediatum.ub.tum.de/1706480
https://mediatum.ub.tum.de/1706480
Autor:
Gratl, Fabio Alexander
In typical particle simulations, short-ranged non-bonded pairwise interactions are the biggest contributor to the computational load. To keep this load manageable algorithms like Linked Cells or Verlet Lists were developed. However, when aiming for l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______518::fb54dd79063e394315cb0ed052b5d548
https://mediatum.ub.tum.de/1631406
https://mediatum.ub.tum.de/1631406
Molecular dynamics simulations are very compute-intensive. Together with the fact, that MD-based insight typically arises from ensemble calculations, this underpins the importance of highly efficient, parallelizable MD software. From a software persp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______518::fab76c993fe27eb5230f747fccf1b40e
https://mediatum.ub.tum.de/1601716
https://mediatum.ub.tum.de/1601716
Autor:
Gratl, Fabio Alexander
Molecular Dynamics simulations are highly diverse by nature and require different optimization strategies depending on the scenario. For example, the simulation of a homogeneous gas poses different challenges than droplets. To make matters worse this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______518::2f2aec17d9dfe2cf1e282c61d627f268
https://mediatum.ub.tum.de/doc/1538367/document.pdf
https://mediatum.ub.tum.de/doc/1538367/document.pdf
Autor:
Gratl, Fabio Alexander
Total time to solution in molecular dynamics (MD) simulations is highly sensitive to simulation parameters, including material as well as algorithmic settings. For example, there exist multiple data storage concepts and traversal algorithms, which sh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______518::1aa435e681fb1e42378d6ede2f3f6430
https://mediatum.ub.tum.de/1481507
https://mediatum.ub.tum.de/1481507