Math Breakthrough Speeds Supercomputer Simulations


Simulated virus
Simulation of a virus particle created with LAMMPS molecular dynamics software. New work from UC Davis will allow faster and more accurate simulations of atoms and molecules. (Image by Eindhoven University of Technology via Sandia National Lab.)
One of the new algorithms has been incorporated into the Sandia National Laboratory molecular dynamics suite, LAMMPS, which is used worldwide for studies in biochemistry, materials science and other fields.

Newton’s equations describe how systems change over time. In the early twentieth century, physicist Paul Langevin developed equations that add friction and noise to Newton’s equations in order to describe a system in thermal balance. But it was only with the development of computers that it became practical to use these equations to study how large ensembles of atoms and molecules behave. That methodology, called molecular dynamics, was pioneered by, among others, Edward Teller and Bernie Alder of the Lawrence Livermore National Laboratory and the UC Davis Department of Applied Science.

Molecular dynamics simulations are now widely used in applications such as materials science and pharmaceutical research.