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A particle–particle particle-multigrid method for long-range interactions in molecular simulations

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Title: A particle–particle particle-multigrid method for long-range interactions in molecular simulations
Authors: Sutmann, Godehard g.sutmann@fz-juelich.de, Steffen, Bernhard1
Source: Computer Physics Communications. Jul2005, Vol. 169 Issue 1-3, p343-346. 4p.
Subjects: Molecular dynamics, Boundary value problems, Particles (Nuclear physics), Poisson's equation
Abstract: Abstract: A fast method of order is proposed to calculate interaction energies and forces in molecular systems with open boundaries, exerted by long range Coulomb interactions. The method consists of a fast multigrid Poisson solver for the far field smooth part of the potential and a particle–particle based method for the near field contribution. Boundary conditions are calculated with a multipole expansion method. Test cases are performed for the performance of the method. [Copyright &y& Elsevier]
Copyright of Computer Physics Communications is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 18094502
AccessLevel: 6
PubType: Periodical
PubTypeId: serialPeriodical
PreciseRelevancyScore: 0
IllustrationInfo
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  Data: A particle–particle particle-multigrid method for long-range interactions in molecular simulations
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  Data: <searchLink fieldCode="AR" term="%22Sutmann%2C+Godehard%22">Sutmann, Godehard</searchLink><i> g.sutmann@fz-juelich.de</i><br /><searchLink fieldCode="AR" term="%22Steffen%2C+Bernhard%22">Steffen, Bernhard</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Computer+Physics+Communications%22">Computer Physics Communications</searchLink>. Jul2005, Vol. 169 Issue 1-3, p343-346. 4p.
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  Data: <searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Boundary+value+problems%22">Boundary value problems</searchLink><br /><searchLink fieldCode="DE" term="%22Particles+%28Nuclear+physics%29%22">Particles (Nuclear physics)</searchLink><br /><searchLink fieldCode="DE" term="%22Poisson's+equation%22">Poisson's equation</searchLink>
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  Data: Abstract: A fast method of order is proposed to calculate interaction energies and forces in molecular systems with open boundaries, exerted by long range Coulomb interactions. The method consists of a fast multigrid Poisson solver for the far field smooth part of the potential and a particle–particle based method for the near field contribution. Boundary conditions are calculated with a multipole expansion method. Test cases are performed for the performance of the method. [Copyright &y& Elsevier]
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  Group: Ab
  Data: <i>Copyright of Computer Physics Communications is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=18094502
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        Value: 10.1016/j.cpc.2005.03.077
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      – Code: eng
        Text: English
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      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Boundary value problems
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      – SubjectFull: Particles (Nuclear physics)
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      – SubjectFull: Poisson's equation
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      – TitleFull: A particle–particle particle-multigrid method for long-range interactions in molecular simulations
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              Text: Jul2005
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