Optimizing the System in PARROT

When you have created a POP file, a setup macro file, and (optionally) EXP files, you should start doing optimization runs interactively in the console. This process can be divided into a number of steps (such as running optimization, evaluating optimization results, modifying weights and models and adding new information), but usually, you have to go through many optimization cycles before achieving a satisfactory fit between calculation results and experimental data.

Typically, it is not obvious when an optimization is finished. You must exercise your judgment about when the fit you have achieved is good enough.

It is possible to interactively change almost everything in the initial setup macro file and in the POP file. For example, you can add more parameters to be optimized and modify or add more experimental information.