More than a year ago, computational scientists at the Department of Energy's Oak Ridge National Laboratory published a study in the Journal of Chemical Theory and Computation that raised a serious ...

One of the most influential science studies of all time started with a modest minicomputer, some simulated boxes of water molecules, and a grand vision for computer-aided chemistry. The year was 1982.

In molecular dynamics simulations of water systems, where water molecules are treated as rigid bodies, it is important to use a small time-step. This small time-step helps ensure that the average ...

A wave breaks on the shore, sending up splashes of water and spray and creating eddies in the surrounding air. However, the digital simulation of this everyday natural occurrence is anything but ...