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231224s2014 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23562
|2 doi
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|a pubmed24n0787.xml
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|a DE-627
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|e rakwb
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|a eng
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|a Takahashi, Kazuaki Z
|e verfasserin
|4 aut
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|a Design of a reaction field using a linear-combination-based isotropic periodic sum method
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|c 2014
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|a Text
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|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 04.11.2014
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|a Date Revised 19.03.2014
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2014 Wiley Periodicals, Inc.
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|a In our previous study (Takahashi et al., J. Chem. Theory Comput. 2012, 8, 4503), we developed the linear-combination-based isotropic periodic sum (LIPS) method. The LIPS method is based on the extended isotropic periodic sum theory that produces a ubiquitous interaction potential function to estimate homogeneous and heterogeneous systems. The LIPS theory also provides the procedure to design a periodic reaction field. To demonstrate this, in the present work, a novel reaction field of the LIPS method was developed. The novel reaction field was labeled LIPS-SW, because it provides an interaction potential function with a shape that resembles that of the switch function method. To evaluate the ability of the LIPS-SW method to describe in homogeneous and heterogeneous systems, we carried out molecular dynamics (MD) simulations of bulk water and water-vapor interfacial systems using the LIPS-SW method. The results of these simulations show that the LIPS-SW method gives higher accuracy than the conventional interaction potential function of the LIPS method. The accuracy of simulating water-vapor interfacial systems was greatly improved, while that of bulk water systems was maintained using the LIPS-SW method. We conclude that the LIPS-SW method shows great potential for high-accuracy, high-performance computing to allow large scale MD simulations. © 2014 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a fast multipole method
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|a isotropic periodic sum method
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|a long-range interactions
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|a molecular dynamics simulation
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|a reaction field
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|a Water
|2 NLM
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|a 059QF0KO0R
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 35(2014), 11 vom: 30. Apr., Seite 865-75
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:35
|g year:2014
|g number:11
|g day:30
|g month:04
|g pages:865-75
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|u http://dx.doi.org/10.1002/jcc.23562
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