Hello to everyone on my first post. I have got two questions one of which is generally about molecular modelling and one is a specific question about my project.
I am normally a genetics student who also happens to take lots of computer courses (yes I am an ab initio not a wet lab kind of guy). I am interested in a serious computational career (not just using the programs but actually developing them). I also happen to be interested in molecular modelling and am taking courses on this topic. But as I said in future I actually would like to find my-self in a position where I can develop such programs my-self. Molecular modelling courses only teach how to use these programs, not the principles that they work on. So I need your advises on this matter. To get to the theory of molecular modelling and molecular interractions I am planning to get physical chemistry and classical mechanics courses (some of which I already have taken). I am most interested in molecular mechanics as I said but semi-emprical methods also draw my attention, so I am also planning to get some courses on quantum mechanics (by this time I hope I am not dead). Does this seem like a right path to any of you experienced molecular modellers d: And also is there any community or forum who is majorly founded upon molecular modelling?
Secondly as I said I am doing a project on molecular modelling, deatils of which are unnecessary but it is about chlorophylls. As you know chlorophylls contain alternating double bonds in its ring structure (suggesting overlapping pi orbitals). Now as you know molecular mechanics and semi-empirical geometry optimizations usually give very similar structures. But not in case, in molecular mechanics optimization, the rings of the chlorophylls are optimized to bent rings (as much as their pi orbitals would let them). But in semi-empirical method they are optimized into straight ring structures. Now this makes me think; am I doing something wrong or it is because molecular mechanics can not compute overlapping pi orbitals so the ring bends as much as its double bonds would allow it?
Thanks, take care d: