Simulation of liquids

After spending a number of months reviewing the literature in this field, two inevitable and immediate conclusions were drawn: first, the field is growing at a phenomenal rate, with contributions ranging from fundamental studies of the liquid state through to highly applied and industrially focussed research; and second – a corollary to the first – that, because of this huge growth, it is simply impossible to adequately cover all topics in a general review of simulation of the liquid state. The growth in this field has also been largely driven by a further two factors: the economic imperatives of developing smarter, smaller, more energy efficient technologies based on the controlled manipulation of inorganic and organic molecules, and the steady and (currently) predictable doubling of computing power approximately every 18 months. The former driver provides the impetus for studying more and more ambitious physical and biological systems, whereas the latter provides the computational power to successfully accomplish such studies. Bearing this in mind we have deliberately targeted subjects that we feel are of overall general interest to the simulation community.We also focus now and then on topics that are of particular interest to us, where we feel that they will also be viewed favourably by others. We therefore structure the review in essentially two unequal halves: the first half dealing with the techniques and algorithms of molecular simulation, and the second half dealing more generally with the properties that can be determined from such simulations