Week 5

Minimization. So in order to model molecules people have come up with energy functions. These functions take in the conformation of a molecule and spit out a number representing energy. While this number does not mean much by itself, it's the comparision to other energy values that's important. Using these functions you can tell which conformation is more preferred, the lower the energy the better the conformation.

In order to minimize our energy function we use a package OPT++, however we would like to have a analytical derivative to use because it's faster. In order last energy function we had an analytical derivative, but now that we've changed it it's my job to find the new derivative, code it and test it.

This week I was able to fix the internal energy derivative and its code. It seems to be working correctly at this moment.

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