We present the results of Car–Parrinello (CP) simulations of water at ambient conditions and under pressure, using a rigid molecule approximation. Throughout our calculations, water molecules were maintained at a fixed intramolecular geometry corresponding to the average structure obtained in fully unconstrained simulations. This allows us to use larger time steps than those adopted in ordinary CP simulations of water, and thus to access longer time scales. In the absence of chemical reactions or dissociation effects, these calculations open the way to ab initio simulations of aqueous solutions that require time scales substantially longer than presently feasible (e.g., simulations of hydrophobic solvation). Our results show that structural properties and diffusion coefficients obtained with a rigid model are in better agreement with experiment than those determined with fully flexible simulations. Possible reasons responsible for this improved agreement are discussed.
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15 March 2004
Research Article|
March 15 2004
A first principles simulation of rigid water
Markus Allesch;
Markus Allesch
Department of Theoretical Physics, Graz University of Technology, Petersgasse 16, A-8010 Graz, Austria
Lawrence Livermore National Laboratory, Livermore, California 84559
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Eric Schwegler;
Eric Schwegler
Lawrence Livermore National Laboratory, Livermore, California 84559
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François Gygi;
François Gygi
Lawrence Livermore National Laboratory, Livermore, California 84559
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Giulia Galli
Giulia Galli
Lawrence Livermore National Laboratory, Livermore, California 84559
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J. Chem. Phys. 120, 5192–5198 (2004)
Article history
Received:
November 05 2003
Accepted:
December 16 2003
Citation
Markus Allesch, Eric Schwegler, François Gygi, Giulia Galli; A first principles simulation of rigid water. J. Chem. Phys. 15 March 2004; 120 (11): 5192–5198. https://doi.org/10.1063/1.1647529
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