Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Ansgar Esztermann"'
Autor:
Bert L. de Groot, Martin Fechner, Szilárd Páll, Ansgar Esztermann, Carsten Kutzner, Helmut Grubmüller
Publikováno v:
Journal of Computational Chemistry
We identify hardware that is optimal to produce molecular dynamics trajectories on Linux compute clusters with the GROMACS 2018 simulation package. Therefore, we benchmark the GROMACS performance on a diverse set of compute nodes and relate it to the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c729a9728d9e8f2a85d7f4d2f23742b
https://doi.org/10.1002/jcc.26011
https://doi.org/10.1002/jcc.26011
Autor:
Carsten Kutzner, Szilárd Páll, Martin Fechner, Ansgar Esztermann, Bert L. de Groot, Helmut Grubmüller
The molecular dynamics simulation package GROMACS runs efficiently on a wide variety of hardware from commodity workstations to high performance computing clusters. Hardware features are well-exploited with a combination of single instruction multipl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______2659::0a73f8c97e9079c3f08c5cdb147cd9e7
https://zenodo.org/record/154383
https://zenodo.org/record/154383
Autor:
Martin Fechner, Ansgar Esztermann, Carsten Kutzner, Helmut Grubmüller, Szilárd Páll, Bert L. de Groot
Publikováno v:
arXiv
Journal of Computational Chemistry
Journal of Computational Chemistry
The molecular dynamics simulation package GROMACS runs efficiently on a wide variety of hardware from commodity workstations to high performance computing clusters. Hardware features are well-exploited with a combination of single instruction multipl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd1fa0d234d9c10e92093b59e88d2676
Publikováno v:
Europhysics Letters (EPL). 73:864-870
Employing computer simulations and Poisson-Boltzmann theory, we show that a symmetric electrolyte in an electric condenser undergoes a localisation-delocalisation tran- sition as a function of the external voltage U. The transition occurs at the crit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a22a598ee9a1584b147907671189608f
https://doi.org/10.1209/epl/i2005-10468-4
https://doi.org/10.1209/epl/i2005-10468-4
Autor:
Hartmut Löwen, Ansgar Esztermann
Publikováno v:
Journal of Physics: Condensed Matter. 17:S429-S441
The physics of wetting phenomena at structured surfaces by crystalline layers as investigated by theory, computer simulation and experiments is reviewed. Both realizations on the molecular scale and more mesoscopic realizations in colloidal models sy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fe008b3bf9200d0af2472ae215eceeb3
https://doi.org/10.1088/0953-8984/17/9/010
https://doi.org/10.1088/0953-8984/17/9/010
Autor:
René Messina, Arben Jusufi, Dieter Gottwald, Adam Wysocki, Gerhard Kahl, Christos N. Likos, Ansgar Esztermann, Norman Hoffmann, Hartmut Löwen, Martin Konieczny, Elshad Allahyarov
Publikováno v:
Journal of Physics: Conference Series. 11:207-222
A review is given on recent studies of charged colloidal suspensions and polyelectrolytes both in static and non-equilibrium situations. As far as static equilibrium situations are concerned, we discuss three different problems: 1) Sedimentation dens
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fea44645b01883c7c4952431bf8bf8d6
https://doi.org/10.1088/1742-6596/11/1/021
https://doi.org/10.1088/1742-6596/11/1/021
Autor:
Hartmut Löwen, Ansgar Esztermann
Publikováno v:
Europhysics Letters (EPL). 68:120-126
Equilibrium sedimentation density profiles of charged binary colloidal suspensions are calculated by computer simulations and density functional theory. For deionized samples, we predict a colloidal ``brazil nut'' effect: heavy colloidal particles se
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::493bb71cd9eb025a49567ded6b0ea4ac
https://doi.org/10.1209/epl/i2004-10168-7
https://doi.org/10.1209/epl/i2004-10168-7
A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are characteristic for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91ce46daea7285b2c39e6816b192a2a9
http://arxiv.org/abs/cond-mat/0511472
http://arxiv.org/abs/cond-mat/0511472
Autor:
Matthias Schmidt, Ansgar Esztermann
Publikováno v:
Physical review. E, Statistical, nonlinear, and soft matter physics. 70(2 Pt 1)
For mixtures of hard spheres and hard spherocylinders of large aspect ratio a recently proposed density functional theory is extended to incorporate effects due to nonvanishing rod thickness. This is accomplished by introducing several new geometric
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b285302ac64c59146bce662cd9f37a87
https://pubmed.ncbi.nlm.nih.gov/15447527
https://pubmed.ncbi.nlm.nih.gov/15447527
Publikováno v:
Physical Review E. 66
Using a geometry-based density functional theory we investigate the free interface between demixed bulk fluid phases of a colloidal mixture of hard spheres and vanishingly thin needles. Results are presented for the spatial and orientational density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78206847ab1cbf9969b679224c07d218
https://doi.org/10.1103/physreve.66.031401
https://doi.org/10.1103/physreve.66.031401