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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25126
|2 doi
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|a eng
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|a Singh, Krishna Kant
|e verfasserin
|4 aut
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|a Single-pass incremental force updates for adaptively restrained molecular dynamics
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|c 2018
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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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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a Adaptively restrained molecular dynamics (ARMD) allows users to perform more integration steps in wall-clock time by switching on and off positional degrees of freedoms. This article presents new, single-pass incremental force updates algorithms to efficiently simulate a system using ARMD. We assessed different algorithms for speedup measurements and implemented them in the LAMMPS MD package. We validated the single-pass incremental force update algorithm on four different benchmarks using diverse pair potentials. The proposed algorithm allows us to perform simulation of a system faster than traditional MD in both NVE and NVT ensembles. Moreover, ARMD using the new single-pass algorithm speeds up the convergence of observables in wall-clock time. © 2017 Wiley Periodicals, Inc
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|a Journal Article
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|a adaptively restrained molecular dynamics
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| 650 |
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|a incremental force update
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| 650 |
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|a neighbor lists
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| 700 |
1 |
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|a Redon, Stephane
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 39(2018), 8 vom: 30. März, Seite 412-423
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:39
|g year:2018
|g number:8
|g day:30
|g month:03
|g pages:412-423
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|u http://dx.doi.org/10.1002/jcc.25126
|3 Volltext
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|d 39
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|h 412-423
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