Influence of the electrostatic interactions on thermophysical properties of polyimides: Molecular-dynamics simulations
β Scribed by Falkovich, Stanislav G.; Lyulin, Sergey V.; Nazarychev, Victor M.; Larin, Sergey V.; Gurtovenko, Andrey A.; Lukasheva, Natalia V.; Lyulin, Alexey V.
- Book ID
- 121695461
- Publisher
- John Wiley and Sons
- Year
- 2014
- Tongue
- English
- Weight
- 263 KB
- Volume
- 52
- Category
- Article
- ISSN
- 0887-6266
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π SIMILAR VOLUMES
The use of a partial charge version of the Ewald sum method to treat long range electrostatic interactions in molecular dynamics simulations of water has been investigated. The orientational structure and energetic properties of the liquid have been studied for several choices of Ewald sum parameter
Within molecular dynamics simulations of proteinαsolvent systems the exact evaluation of long-range Coulomb interactions is computationally demanding and becomes prohibitive for large systems. Conventional truncation methods circumvent that computational problem, but are hampered by serious artifact