New parallel computing algorithm of molecular dynamics for extremely huge scale biological systems

In this paper, we address high performance extreme-scale molecular dynamics (MD) algorithm in the GENESIS software to perform cellular-scale molecular dynamics (MD) simulations with more than 100,000 CPU cores. It includes (1) the new algorithm of real-space non-bonded interactions maximizing the pe...

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Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:J Comput Chem
Egile Nagusiak: Jung, Jaewoon, Kobayashi, Chigusa, Kasahara, Kento, Tan, Cheng, Kuroda, Akiyoshi, Minami, Kazuo, Ishiduki, Shigeru, Nishiki, Tatsuo, Inoue, Hikaru, Ishikawa, Yutaka, Feig, Michael, Sugita, Yuji
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: 2020
Gaiak:
Article
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC7975918/
https://ncbi.nlm.nih.gov/pubmed/33200457
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.26450
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