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Journal of Chemical Theory and Computation
Article . 2022 . Peer-reviewed
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PubMed Central
Other literature type . 2022
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Preprint . 2022
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https://dx.doi.org/10.48550/ar...
Article . 2022
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Symmetric Molecular Dynamics

descriptionPublicationkeyboard_double_arrow_right Article , Other literature type , Preprint 14 Jun 2022Embargo end date: 01 Jan 2022 English Publisher:American Chemical Society (ACS)Journal:Journal of Chemical Theory and Computation, volume 18, pages 4,077-4,081 (issn: 1549-9618, eissn: 1549-9626, Copyright policy )Funded by:NSF | CAREER: Multiscale Modeli...
Authors: Sam Cox; Andrew D. White;

doi: 10.1021/acs.jctc.2c00401 , 10.48550/arxiv.2204.01114

pmid: 35699649

pmc: PMC9281392

arXiv: 2204.01114

Symmetric Molecular Dynamics

Abstract

We derive a formulation of molecular dynamics that generates only symmetric configurations. We implement it for all 2D planar and 3D space groups. An atlas of 2D Lennard-Jones crystals under all planar groups is created with symmetric molecular dynamics.

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Keywords

Chemical Physics (physics.chem-ph), Statistical Mechanics (cond-mat.stat-mech), Physics - Chemical Physics, FOS: Physical sciences, Molecular Dynamics Simulation, Condensed Matter - Statistical Mechanics

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    		 4
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    		 Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    		 Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    		 Average
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
4
Top 10%
Average
Average
Green
hybrid