jburn already pointed out the crossover between science and artistic interpretation.
In any way, you need to set up a (mathematical or physical) model, and this depends on your aims and also the size regime you want to model (from a single water molecule to the interaction of several molecules up to the macroscopic regime that describes the liquid (it may also be a solid or a gas) that starts beyond a few nanometers up to earth scale). Of course, the closer your model is to a physical description, the more realistic your result will be. But this also means that the equations of your model will become more complex and more equations have to solved simultaneously, resulting in the performance penalty jburn has described.
Is your aim
1. an animation - 2D is ok. Size regime may be molecular up to macroscopic.
2. an artistic rendered scene, e.g. a water surface that mirrors, transmits or absorbs light? Needs some surface modeling (the model can be 2D that is then projected to 3D) and then some ray rendering software (usually working in 3D).
3. a simulation of flows (motions of natural waters, oceans, simulation of mass transport in pipes, channels, ...). Needs a fluid simulation software to solve the Navier-Stokes equations numerically and is usually done in 3D, but for simple cases (e.g. centrosymmetric pipes ) can be done in 2D.
4. a computer simulation of the interactions between several 1000-10000 water molecules and their motions? Needs a molecular dynamics software that calculates the interactions of the water molecules in 3D box, usually with periodic boundary conditions (e.g. a molecule that leaves the surface area of the box enters at the opposite side). A classic text on this topic is from Allen and Tildesley, Computer Simulations of Liquids, Clarendon Press, Oxford, 1987.
5. calculation of the structure and electronic properties of a single water molecule or a cluster of several water molecules that are bonded via hydrogen bonds, and visualization of the results? This is the field of quantum chemistry (which requires several semesters of study, experience, and appropriate software codes and a high performance computer architecture).
I think the border line for an artist is somewhere at item 2 to 3. However, very interesting projects may develop when artists and scientists join and exchange their ideas. As you may have gathered from my answer, I'm a chemist.