How does a molecular dynamics simulation work?
Newton wrote down simple equations of motion to describe how balls fly through the air or apples fall. The world of atoms and molecules is subject to quantum mechanics, which is a good deal more complex than classical Newtonian mechanics. Yet it turns out that by making certain approximations and simplifications, it is possible to simulate the molecular world by letting large numbers of atoms or molecules interact according to Newton’s laws. So the idea of a molecular dynamics simulation is to let things evolve using a computer program which can track every detail of what happens to each molecule over time as it is buffeted by all the surrounding ones. But to get a statistically meaningful picture from such simulations it usually requires repeating the simulations thousands or even millions of times with slightly different starting conditions. It is this computational challenge that this project addresses, by getting volunteers to provide more than a thousand times the computing power
