<abstract xml:lang="en" xmlns="http://www.w3.org/1999/xhtml"><p>We have compared several computational techniques with the aim to compute the radial distribution function (RDF) as a good characterization of water structure. In particular, we have used molecular mechanic (AMBER99), semi-empirical (AM1, PM3, PM6) and <italic>ab initio</italic> (DFT) technique. It has been shown that molecular mechanic gives very poor results in the case of water RDF. <italic>Ab initio</italic> techniques which are in general accepted as very exact methods, in the case of water underestimate intermolecular interaction. Unexpectedly, the semi-empirical method with PM6 parameterisation gives the best results in comparison with RDF measured by X-ray scattering experiment.</p></abstract>

We have compared several computational techniques with the aim to compute the radial distribution function (RDF) as a good characterization of water structure. In particular, we have used molecular mechanic (AMBER99), semi-empirical (AM1, PM3, PM6) and ab initio (DFT) technique. It has been shown that molecular mechanic gives very poor results in the case of water RDF. Ab initio techniques which are in general accepted as very exact methods, in the case of water underestimate intermolecular interaction. Unexpectedly, the semi-empirical method with PM6 parameterisation gives the best results in comparison with RDF measured by X-ray scattering experiment.

Comparison of different computational methods for water structure optimisation

Faculty of Pharmacy, Department of Pharmaceutical Analysis and Nuclear Pharmacy, Comenius University, Bratislava

Department of Physics, Faculty of Electrical Engineering and Information Technology, Slovak University of Technology

European Pharmaceutical Journal

{"article-title":"Comparison of different computational methods for water structure optimisation"}

We have compared several computational techniques with the aim to compute the radial distribution function (RDF) as a good characterization of water structure....

Comparison of different computational methods for water structure optimisation

Publié en ligne: 13 août 2012

Pages: 55 - 66

DOI: https://doi.org/10.2478/v10219-012-0019-3

Mots clés
water simulation, RDF, PM6, DFT

This content is open access.

Comparison of different computational methods for water structure optimisation

Publié en ligne: 13 août 2012

Pages: 55 - 66

DOI: https://doi.org/10.2478/v10219-012-0019-3

Mots cléswater simulation, RDF, PM6, DFT

This content is open access.

Mots clés
water simulation, RDF, PM6, DFT