Sire

I am now in the process of writing up for publication some QM/MM simulation results produced by Sire! The code worked extremely well, and produced lots of good trajectories which I have been analysing. The nice thing is that the code now feels more tested, as the code was able to produce large trajectories without leaking any memory, and producing results that are comparable to experiment and to other simulations. Of course, all of this running of simulations etc. has meant that I have had no time to do any coding, and Sire has probably just gone through its longest period of stagnation since it was started (though part of the break was my holiday, where I was kept away from the keyboard for over a week - perhaps for the best!). I think that the break from coding has been good, as I was reaching burnout and was getting pretty fed up with the code (especially as I was approaching a pretty final deadline to get it working). My time away has given me space to think about exactly what I want to code next, and how I will go about adding what is perhaps the next key feature - intramolecular energies! This is though at the top of a very long list of things that need to be done - though at least now I look at the list as a challenge to be met, rather than a marathon to be run.

Of course there are other things to do than just coding - as is obvious (and not unexpected) I have not had much time to play with this website and sort out a better looking theme. Nor have I had the time to write the articles that I wanted to add to this site. I have to admit that time-organisation is not one of my strongest skills. I tend to find that I have a certain amount of creative energy in a day, and once it has gone, no amount of time management can get my mind working for a task. Perhaps time is the wrong word to use - it is not that I don't have the time to do things - it is perhaps that I don't have the energy? Whatever it is, now that I have had a break, and have got some properly working code, I feel that I have got a little bit more focus - so hopefully I will be able to get back on top of things. Well, at least that's the plan ;-)