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Effect of distributing multipoles and polarizabilities on molecular dynamics simulations of water

โœ Scribed by Jean-Christophe Soetens; Claude Millot

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
486 KB
Volume
235
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

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.

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