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Molecular dynamics simulations of water with novel shell-model potentials
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Faculty of Science and Technology, Biology, Department of Cell and Molecular Biology.
2001 (English)In: JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1089-5647, Vol. 105, no 13, 2618-2626 p.Article in journal (Refereed) Published
Abstract [en]

The need for a computationally efficient yet physically realistic water model for molecular simulation is longstanding. To account for intermolecular interactions with other molecules, for example the hydration of biomolecules, the model has to be able to

Place, publisher, year, edition, pages
2001. Vol. 105, no 13, 2618-2626 p.
Keyword [en]
PAIR CORRELATION-FUNCTIONS; PARTICLE-MESH EWALD; SIMPLE POINT-CHARGE; LIQUID WATER; DIELECTRIC-PROPERTIES; COMPUTER-SIMULATIONS; POLARIZABLE WATER; HYDROGEN-BOND; DIPOLE-MOMENT; POLAR SYSTEMS
Identifiers
URN: urn:nbn:se:uu:diva-38043OAI: oai:DiVA.org:uu-38043DiVA: diva2:65942
Note
Addresses: van der Spoel D, Univ Uppsala, Dept Biochem, Husargatan 3, Box 576, S-75123 Uppsala, Sweden. Univ Uppsala, Dept Biochem, S-75123 Uppsala, Sweden.Available from: 2005-02-18 Created: 2005-02-18 Last updated: 2011-01-14

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