as far as i know, such simulations exist only in manufacturers hands as proprietary knowledge.
they can offer you some chiller controller claiming that they possess algorithm that will conduct "live" optimization, and you can believe them, specify it and than monitor how successful it is.
that has mostly to do with VSD controls. i don't think hvac engineer can go so deeply in one such specialized field.
it is to be hoped, though, that in future some performance standards will be specified. currently we have manufacturers who claim how their new products makes revolution in efficiency, but what mostly matters, system efficiency is not elaborated much by anyone. this is becoming much more important with so many automated components in new chilled systems, but things still did not evolve.