Week 6

This week was full of frustration. The interaction energy does seem to want an analytical derivative. I had whittled down the energy function so that it only contained van Der Waal interactions, which is eactly the same term found in the internal energy function, and so therefore they should have the same analytical derivative, but it doesn't work! I've tried all kinds of things, looking for bugs and discussing it with other people and no one seems to understand why it doesn't work.

After a week of trudging through this I think the best path is just to use the numerical derivative which OPT++ can calculate.

At the end of this week I looked at some of the "minimized" structures, and they were exploding! Atoms everywhere!

Week: 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10