Hi all, A quick note that I've updated the parameters for the QEq and QTPIE charge models in data/qeq.txt. The parameters previously produced some very large, unphysical charges. I've since looked into this and found that the screening parameters needed to be updated - there is an upper bound on the screening radius determined by the hardness parameter. For now, I've set the screening radius to be the same as that from Slater orbitals in QEq, except when the radius is too large, in which case it is set to the bound determined by the hardness.
I've also added some documentation in qeq.cpp and qtpie.cpp. However I was not able to get the documentation to compile correctly with doxygen. If anyone could look into why some of the documentation is missing, some help would be appreciated. Thanks, · Jiahao Chen · MIT Chemistry · ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
