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Molecular Simulation Volume 1, 1988 - Issue 5
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Original Articles

An Efficient Way to Conserve the Total Energy in Molecular Dynamics Simulations; Boundary Effects on Energy Conservation and Dynamic Properties

Olle Teleman Dept. of Physical Chemistry 2, Chemical Centre, POB 124, S-221 00, Lund, Sweden
Pages 345-355 | Received 01 Oct 1987, Accepted 01 Mar 1988, Published online: 03 Jan 2007

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Ioannis N. Tsimpanogiannis, Othonas A. Moultos, Luís F. M. Franco, Marcelle B. de M. Spera, Máté Erdős & Ioannis G. Economou. (2019) Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies. Molecular Simulation 45:4-5, pages 425-453.
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JonathanW. Essex. (1998) The Application of the Reaction-Field Method to the Calculation of Dielectric Constants. Molecular Simulation 20:3, pages 159-178.
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Fredrik Hedman & Aatto Laaksonen. (1995) A Data-Parallel Molecular Dynamics Method for Liquids with Coulombic Interactions. Molecular Simulation 14:4-5, pages 235-244.
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Anders Wallqvist. (1993) On the Implementation of Friedman Boundary Conditions in Liquid Water Simulations. Molecular Simulation 10:1, pages 13-17.
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Anders Wallqvist & Olle Teleman. (1991) Properties of flexible water models. Molecular Physics 74:3, pages 515-533.
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Articles from other publishers (8)

Yoshiteru Yonetani. (2006) Liquid water simulation: A critical examination of cutoff length. The Journal of Chemical Physics 124:20.
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Pekka Mark & Lennart Nilsson. (2002) Structure and dynamics of liquid water with different long-range interaction truncation and temperature control methods in molecular dynamics simulations. Journal of Computational Chemistry 23:13, pages 1211-1219.
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Herman J. C. Berendsen. 1999. Computational Molecular Dynamics: Challenges, Methods, Ideas. Computational Molecular Dynamics: Challenges, Methods, Ideas 3 36 .
Aatto Laaksonen, Peter Stilbs & Roderick E. Wasylishen. (1998) Molecular motion and solvation of benzene in water, carbon tetrachloride, carbon disulfide and benzene: A combined molecular dynamics simulation and nuclear magnetic resonance study. The Journal of Chemical Physics 108:2, pages 455-468.
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Shabira Abbas, Peter Ahlström & Sture Nordholm. (1998) Estimation of the Surface Tension of Polar FluidsLong-Range Contributions. Langmuir 14:2, pages 396-406.
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Peter J. Steinbach & Bernard R. Brooks. (2004) New spherical‐cutoff methods for long‐range forces in macromolecular simulation. Journal of Computational Chemistry 15:7, pages 667-683.
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Olle Teleman & Anders Wallqvist. (1990) Ewald summation retards translational motion in molecular dynamics simulation of water. International Journal of Quantum Chemistry 38:S24, pages 245-249.
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Allan T Emrén. (1990) Energy and Momentum Conserving Molecular Dynamics. Physica Scripta T33, pages 77-80.
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