accelerated dynamics – TechConnect Briefs

Accelerated Dynamics Simulations of Nanotubes

Uberuaga B., Stuart S.J., Voter A.F., Los Alamos National Laboratory, US

We report on the application of accelerated dynamics techniques to the study of carbon nanotubes. We have used the parallel replica method and temperature accelerated dynamics simulations are currently in progress. In the parallel replica [...]

Accelerating Molecular Dynamics Simulations

Germann T.C., Voter A.F., Los Alamos National Laboratory, US

In contrast with the converging length scales of atomistic simulations and experimental nanoscience, large time scale discrepancies still remain, due to the time-scale limitations of molecular dynamics. We briefly review two recently developed methods, derived [...]