Luboš Vrbka Homepage

Results of my main project carried out at the University of Regensburg have finally been published, increasing the number of my papers to 20. The ‘Journal articles’ section contains the reference of the new article.

The paper describes our combined molecular dynamics / Monte Carlo / HNC study of aqueous electrolytes and a new method of evaluating the thermodynamic properties of such solutions. It also includes a thorough introduction to the HNC theory and further discussion of related topics, so don’t miss it out!

Update: our paper has been selected for the November 1, 2009 issue of the Virtual Journal of Biological Physics Research.

Some changes had to be done to the code of the 0.2.1 release of my iterative Ornstein-Zernike equation solver pyOZ, among others to the Newton-Raphson/conjugate gradients solver which still doesn’t work as it should and was thus disabled in this version. I will now concentrate on the CG/NR stuff, so I hopefully will be able to finally come with final and working version (which would most probably be released as 0.3).

Some minor bugs were fixed as well. The handling of Python exceptions is consistent with the new versions of the language now, so you shouldn’t be getting deprecation warnings any more.

Please get the updated version on the pyOZ webpage – you can also access the download page directly.

First update (bugfixes, database) of the conversion utility prop_conv (conversion of concentrations, densities and osmotic coefficients of electrolyte solutions) is now available for download.

The code is available through the Miscellaneous section, or directly in the Downloads section of the pyOZ homepage.