The (most probably last) computational chemistry/modelling paper where I am involved is available now from the website of the American Chemical Society. It concerns the simulations of nucleation and freezing of surface contaminated water. You can use this direct link to access it or go through the journal articles section of this website (available in [...]
… bringing the total count to 21 – molecular dynamics study of the ion specific effects of sodium and potassium cations on the catalytic activity of the HIV-protease. The paper was published in Phys. Chem. Chem. Phys. and is available here. The ‘Journal articles’ section contains the reference of the new article. updated 15.01.2010 – [...]
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 [...]
The ‘Journal articles’ section contains the reference of our new article (most probably one of my last publications in this field) concerning thermodynamically consistent nonpolarizable force fields for molecular simulations. It’s a very nice paper, so don’t forget to check it out! The related parts of this web presentation were modified accordingly. I just need [...]
New (and very probably also the last) version (0.3) of my iterative solver of the Ornstein-Zernike equation – pyOZ – has been just released. More information is available on the project website http://pyoz.vrbka.net. You can access the download page directly. The code is also available through the Miscellaneous section.
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 [...]
Due to an unknown reason, part of the equations published on this website using the LatexRender plugin were damaged – minus signs were partially replaced with “8211;”. I tried to correct all occurences – if you find something that I missed, please let me know. While doing the changes and trying to find easier way [...]
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.
Minulý týden jsem se zúčastnil 59. setkání s laureáty Nobelovy ceny v Lindau u Bodamského jezera. Fotografie z prohlídky Linday a z výletu lodí na ostrov Mainau jsou v této galerii. Last week I attended the 59th meeting of Nobel Laureates in Lindau, Lake Constance. Some photos from the city tour and from the boat [...]
My conversion utility prop_conv (conversion of concentrations, densities and osmotic coefficients of electrolyte solutions) is now available for download. Similarly to pyOZ, an iterative solver of the Ornstein-Zernike equation, it is written in Python programming language and released under the BSD license. Check it out, I hope it will be useful… the code is available [...]
