Zobrazeno 1 - 10
of 51
pro vyhledávání: '"Christoph Junghans"'
Autor:
Satish Karra, Mohamed Mehana, Nicholas Lubbers, Yu Chen, Abdourahmane Diaw, Javier E. Santos, Aleksandra Pachalieva, Robert S. Pavel, Jeffrey R. Haack, Michael McKerns, Christoph Junghans, Qinjun Kang, Daniel Livescu, Timothy C. Germann, Hari S. Viswanathan
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-11 (2023)
Abstract Throughout computational science, there is a growing need to utilize the continual improvements in raw computational horsepower to achieve greater physical fidelity through scale-bridging over brute-force increases in the number of mesh elem
Externí odkaz:
https://doaj.org/article/221df8380a564ff2bc2f2aa2871fdf42
Publikováno v:
PLoS ONE, Vol 10, Iss 7, p e0131754 (2015)
We discuss recent advances of the VOTCA package for systematic coarse-graining. Two methods have been implemented, namely the downhill simplex optimization and the relative entropy minimization. We illustrate the new methods by coarse-graining SPC/E
Externí odkaz:
https://doaj.org/article/1aac32f23d904f058f59ce68c0e1cce9
Publikováno v:
New Journal of Physics, Vol 15, Iss 10, p 105007 (2013)
We present an adaptive resolution simulation of aqueous salt (NaCl) solutions at ambient conditions using the adaptive resolution scheme. Our multiscale approach concurrently couples the atomistic and coarse-grained models of the aqueous NaCl, where
Externí odkaz:
https://doaj.org/article/ee65e9a378d6476db0a6be5637a8c89b
Autor:
Mark Abraham, Andrey Alekseenko, Cathrine Bergh, Christian Blau, Eliane Briand, Mahesh Doijade, Stefan Fleischmann, Vytautas Gapsys, Gaurav Garg, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Sebastian Keller, Carsten Kutzner, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletić, Dmitry Morozov, Szilárd Páll, Roland Schulz, Michael Shirts, Alexey Shvetsov, Bálint Soproni, David van der Spoel, Philip Turner, Carsten Uphoff, Alessandra Villa, Sebastian Wingbermühle, Artem Zhmurov, Paul Bauer, Berk Hess, Erik Lindahl
Full documentation for the GROMACS 2023.1 release version.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d039b18159e427c813181695d764b9a
Autor:
James Vance, Zhen-Hao Xu, Nikita Tretyakov, Torsten Stuehn, Markus Rampp, Sebastian Eibl, Christoph Junghans, André Brinkmann
Publikováno v:
Computer Physics Communications
Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parall
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b29fe6014463823026c9cbaef359a2f
https://doi.org/10.1016/j.cpc.2023.108760
https://doi.org/10.1016/j.cpc.2023.108760
Publikováno v:
Parallel Processing and Applied Mathematics ISBN: 9783031304446
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a64470dbbec4ad6fdf69ac6198f9cb00
https://doi.org/10.1007/978-3-031-30445-3_1
https://doi.org/10.1007/978-3-031-30445-3_1
Autor:
Philipp Grete, Joshua C Dolence, Jonah M Miller, Joshua Brown, Ben Ryan, Andrew Gaspar, Forrest Glines, Sriram Swaminarayan, Jonas Lippuner, Clell J Solomon, Galen Shipman, Christoph Junghans, Daniel Holladay, James M Stone, Luke F Roberts
On the path to exascale the landscape of computer device architectures and corresponding programming models has become much more diverse. While various low-level performance portable programming models are available, support at the application level
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8662a6bfb10324171676ffe2b879bb97
Autor:
Stan Gerald Moore, Daniel Osei-Kuffuor, Adrian Pope, Christian F. A. Negre, C. S. Chang, Stephane Ethier, Guangye Chen, Salman Habib, Shane Fogerty, Steven J. Plimpton, Aaron Scheinberg, Robert Bird, Susan M. Mniszewski, Jean-Luc Fattebert, Damien Lebrun-Grandie, Samuel Temple Reeve, Lee Ricketson, Adetokunbo Adedoyin, Jamaludin Mohd-Yusof, James Belak, Michael E. Wall, A. Y. Sharma, Stuart R. Slattery, Christoph Junghans
The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by particle-based applica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::93cbc5753be54f47a1eab3e47bd8a7a7
Autor:
Duan Zhang, Alexander J. White, C. M. Malone, Andrew Reisner, Hyun Lim, Hans Hammer, Mounia Malki, Vincent P. Chiravalle, Katherine Perry-Holby, Evgeny Kikinzon, David Daniel, Erin Davis, Ondrej Certik, Ryan Wollaeger, Angela M. Herring, Hoby Rakotoarivelo, Len G. Margolin, Andre Grosset, Nathaniel R. Morgan, Patrick McCormick, Robert Pavel, Karen Tsai, Michael D. McKay, Stuart Herring, Julien Loiseau, Michael Rogers, Daniel Dunning, George Stelle, Joshua C. Dolence, P. V. F. Edelmann, Marc R.J. Charest, Galen M. Shipman, Daniel Shevitz, Scot Halverson, Timothy Burke, Christoph Junghans, Jan Velechovsky, Timothy Kelley, Jacob Moore, Ann Wills, Ricardo A. Lebensohn, Mikhail Shashkov, Nirmal Prajapati, Jonathan D. Regele, Charles Woods, Oleg Korobkin, Irina Demeshko, Rao V. Garimella, Benjamin K. Bergen, Jonathan Pietarila Graham, Chris L. Fryer, Navamita Ray, Brendan K. Krueger, Austin Isner, Dennis B. Bowen, Joann M. Campbell, HyeongKae Park, Daniele Versino, Eun Joo Park, Peter G. Maginot, Li-Ta Lo, Jonathan Woodring, Zachary Medin, Travis Drayna, Charles Roger Ferenbaugh, Aimee Hungerford
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c7f47ddc464862991214a0594bea7dff
https://doi.org/10.2172/1735880
https://doi.org/10.2172/1735880
Autor:
Stuart Slattery, Samuel Temple Reeve, Christoph Junghans, Damien Lebrun-Grandié, Robert Bird, Guangye Chen, Shane Fogerty, Yuxing Qiu, Stephan Schulz, Aaron Scheinberg, Austin Isner, Kwitae Chong, Stan Moore, Timothy Germann, James Belak, Susan Mniszewski
Publikováno v:
Journal of Open Source Software. 7:4115
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6fc5f0734fb9eb40e7e10d60d1ae97b1
https://doi.org/10.21105/joss.04115
https://doi.org/10.21105/joss.04115