It's evidence if it can be used to falsify theories, imo. That is true of some computational science, i.e. if you use a computer to make predictions from a theory to compare the predictions with observations.
If I have a problem with the title it's the word "shows", this evidence indicates a behaviour water may have, it doesn't show that it has it.
No, this is too broad, because falsifying theories takes two elements: a prediction, and the evidence that the prediction gets compared to. Only the second is evidence; the first is not. And simulations only give you the first.
No, the falsification itself is not evidence; it's a falsification. Evidence is what you compare the predictions of the simulation to, and then you call the theory falsified if the two don't match.
The confusion between real evidence, and the output of my computer simulation which was not evidence but I _confused_ it with evidence, led me down a dark path lost in a labyrinth of funhouse mirrors of my own construction.
Listen to pdonis, people.