Truncation Effects of Shift Function Methods in Bulk Water Systems
A reduction of the cost for long-range interaction calculation is essential for large-scale molecular systems that contain a lot of point charges. Cutoff methods are often used to reduce the cost of long-range interaction calculations. Molecular dynamics (MD) simulations can be accelerated by using...
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| Format: | Article |
| Language: | English |
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MDPI AG
2013-08-01
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| Series: | Entropy |
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| Online Access: | http://www.mdpi.com/1099-4300/15/8/3249 |
| _version_ | 1798042283208081408 |
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| author | Kazuaki Z. Takahashi |
| author_facet | Kazuaki Z. Takahashi |
| author_sort | Kazuaki Z. Takahashi |
| collection | DOAJ |
| description | A reduction of the cost for long-range interaction calculation is essential for large-scale molecular systems that contain a lot of point charges. Cutoff methods are often used to reduce the cost of long-range interaction calculations. Molecular dynamics (MD) simulations can be accelerated by using cutoff methods; however, simple truncation or approximation of long-range interactions often offers serious defects for various systems. For example, thermodynamical properties of polar molecular systems are strongly affected by the treatment of the Coulombic interactions and may lead to unphysical results. To assess the truncation effect of some cutoff methods that are categorized as the shift function method, MD simulations for bulk water systems were performed. The results reflect two main factors, i.e., the treatment of cutoff boundary conditions and the presence/absence of the theoretical background for the long-range approximation. |
| first_indexed | 2024-04-11T22:33:19Z |
| format | Article |
| id | doaj.art-c71ce604abd34c26b7fea3d07320465b |
| institution | Directory Open Access Journal |
| issn | 1099-4300 |
| language | English |
| last_indexed | 2024-04-11T22:33:19Z |
| publishDate | 2013-08-01 |
| publisher | MDPI AG |
| record_format | Article |
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| spelling | doaj.art-c71ce604abd34c26b7fea3d07320465b2022-12-22T03:59:17ZengMDPI AGEntropy1099-43002013-08-011583249326410.3390/e15083339Truncation Effects of Shift Function Methods in Bulk Water SystemsKazuaki Z. TakahashiA reduction of the cost for long-range interaction calculation is essential for large-scale molecular systems that contain a lot of point charges. Cutoff methods are often used to reduce the cost of long-range interaction calculations. Molecular dynamics (MD) simulations can be accelerated by using cutoff methods; however, simple truncation or approximation of long-range interactions often offers serious defects for various systems. For example, thermodynamical properties of polar molecular systems are strongly affected by the treatment of the Coulombic interactions and may lead to unphysical results. To assess the truncation effect of some cutoff methods that are categorized as the shift function method, MD simulations for bulk water systems were performed. The results reflect two main factors, i.e., the treatment of cutoff boundary conditions and the presence/absence of the theoretical background for the long-range approximation.http://www.mdpi.com/1099-4300/15/8/3249molecular-dynamics simulationslong-range interactionsliquid waterelectrostatic interactionsreaction field |
| spellingShingle | Kazuaki Z. Takahashi Truncation Effects of Shift Function Methods in Bulk Water Systems Entropy molecular-dynamics simulations long-range interactions liquid water electrostatic interactions reaction field |
| title | Truncation Effects of Shift Function Methods in Bulk Water Systems |
| title_full | Truncation Effects of Shift Function Methods in Bulk Water Systems |
| title_fullStr | Truncation Effects of Shift Function Methods in Bulk Water Systems |
| title_full_unstemmed | Truncation Effects of Shift Function Methods in Bulk Water Systems |
| title_short | Truncation Effects of Shift Function Methods in Bulk Water Systems |
| title_sort | truncation effects of shift function methods in bulk water systems |
| topic | molecular-dynamics simulations long-range interactions liquid water electrostatic interactions reaction field |
| url | http://www.mdpi.com/1099-4300/15/8/3249 |
| work_keys_str_mv | AT kazuakiztakahashi truncationeffectsofshiftfunctionmethodsinbulkwatersystems |