Marcus D. Hanwell's Blog

Some of you may remember a post I made about Kalzium quite some time ago. In KDE 4 trunk it now has a 3D molecule viewer which is already looking pretty fantastic. I have been playing with it quit a bit, and the library where all the 3D molecular visualisation is destined to be kept so that other applications can use it.

I have been using ghemical to draw my 3D molecules and am rendering them in Jmol using the POVRay rendering stuff. This is a reasonable solution but I have to say I have found myself wishing for something a little more integrated and intuitive. Above you can see how Kalzium rendered my 4-methylbenzenethiol molecule which encapsulates the gold nanoparticles I spend so much time writing about right now in my thesis.

There is code in subversion that already does some basic molecular editing, geometry optimisation and rendering to screen. Thanks to OpenBabel it can load and save pretty much any chemical data file format too. As you may know this is the last time I am ever likely to be a student and I have put in an application to work on this over the summer with Google Summer of Code (TM). So with me luck

I have been wanting to get involved in upstream KDE development for quite some time now and this seemed like an amazing way to start. The timing is pretty great too (although right now I am insanely busy finishing up my thesis and so the application period was hard to fit in) as I will complete my thesis before the summer starts and can delay getting full time work until after the summer. Don't worry - I have no plans to leave Gentoo and once I have more free time I will be spending more time on Gentoo again too!