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Can I read Effect of Distributing Multipoles and Polarizabilities on Molecular Dynamics Simulations of Water on EtoBox?
Effect of Distributing Multipoles and Polarizabilities on Molecular Dynamics Simulations of Water by Jean-Christophe Soetens; Claude Millot is a Physics and Astronomy article available to read on EtoBox.
What is Effect of Distributing Multipoles and Polarizabilities on Molecular Dynamics Simulations of Water about?
A series of molecular dynamics simulations of liquid water has been carried out using different electrostatic models. The models tested include the distributed point charges and dipoles and the corresponding polarizabilities obtained from Stone's partitioning (DMA and DPA) and those obtained from an extension of Bader's topological theory of atoms in a molecule. It is shown that (i) distributing the polarizability on atomic sites has an important effect on liquid properties, (ii) liquid properties are sensitive to the values of the distributed charges and dipole moments and less dependent on the choice of the polarizability partitioning.
Who reads Effect of Distributing Multipoles and Polarizabilities on Molecular Dynamics Simulations of Water?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Jean-Christophe Soetens; Claude Millot
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)
- Published
- 1995
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)