Marcus Hanwell's blog (where the movie comes from) and Geoff Hutchison's interview on SourceForge.
The movie (which is best viewed on the vimeo site using full screen) very elegantly shows the evolution of the program (notice the time on the lower right hand side of the screen), from the very beginnings in 2006 when Geoff and Donald Curtis started the project.
For the historians in the audience, Donald has previously worked with me on Ghemical-gms. Ghemical is an open-source model builder based on Babel written by Tommi Hassinen, which Donald made installable on Windows and Mac's to which he added an interface to GAMESS. During the process Donald and Geoff hooked up and the rest, as they say, is history.
Prediction of amine pKa values of drug-like molecules using semiempirical QM methods - take 2 - I screwed up some of the calculations describes in this post so I am starting fresh. In an earlier study we showed that pKa values could be computed fairly...
3 days ago