Workshop A: Simulations, Predictions and Experimental Observations for Water Structure

The aim of computer simulations is to obtain a more detailed understanding of water by evaluating properties which cannot be experimentally determined. However, the results are dependent on the input parameters and must therefore be established by reference to measured quantities. For many liquids this procedure works well but there are specific issues arising in the case of water which require careful consideration due to the dominant role played by the hydrogen-bonds and the treatment of the interaction potential in simulation studies.