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231225s2020 xx |||||o 00| ||eng c |
| 024 |
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|a 10.1002/jcc.26217
|2 doi
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|a pubmed24n1031.xml
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|a eng
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| 100 |
1 |
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|a Nishimura, Yoshifumi
|e verfasserin
|4 aut
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|a Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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| 500 |
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|a Date Completed 04.12.2020
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|a Date Revised 14.12.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2020 Wiley Periodicals, Inc.
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|a Massively parallel divide-and-conquer density functional tight-binding (DC-DFTB) molecular dynamics and metadynamics simulations are efficient approaches for describing various chemical reactions and dynamic processes of large complex systems via quantum mechanics. In this study, DC-DFTB simulations were combined with multi-replica techniques. Specifically, multiple walkers metadynamics, replica exchange molecular dynamics, and parallel tempering metadynamics methods were implemented hierarchically into the in-house Dcdftbmd program. Test simulations in an aqueous phase of the internal rotation of formamide and conformational changes of dialanine showed that the newly developed extensions increase the sampling efficiency and the exploration capabilities in DC-DFTB configuration space
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a density functional tight-binding method
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| 650 |
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4 |
|a divide-and-conquer method
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| 650 |
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4 |
|a metadynamics
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| 650 |
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4 |
|a molecular dynamics
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| 650 |
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4 |
|a replica exchange method
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| 700 |
1 |
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|a Nakai, Hiromi
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 19 vom: 15. Juli, Seite 1759-1772
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:41
|g year:2020
|g number:19
|g day:15
|g month:07
|g pages:1759-1772
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.26217
|3 Volltext
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