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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 70, 1990 - Issue 3
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Research note

The role of molecular flexibility in simulations of water

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Pages 535-539 | Received 08 Dec 1989, Accepted 23 Jan 1990, Published online: 22 Aug 2006
 

Abstract

Molecular-dynamics calculations have been carried out for rigid and flexible versions of SPC water. Some evidence is found that flexibility of the molecules may enhance the rates of translational and rotational diffusion, but the effects are much weaker than those previously reported by Teleman et al. The relevance of the results for the parametrization of effective water potentials is briefly discussed.

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