Nanotech 2002 Vol. 2
Nanotech 2002 Vol. 2
Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology

Extended-Scale Atomistics Chapter 8

Accelerating Molecular Dynamics Simulations

Authors: T.C. Germann and A.F. Voter

Affilation: Los Alamos National Laboratory, United States

Pages: 140 - 143

Keywords: infrequent events, accelerated dynamics, hyperdynamics, parallel replica dynamics

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 from transition state theory, for accelerating molecular dynamics simulations of infrequent-event processes. These techniques, parallel replica dynamics and hyperdynamics, can reach simulation times several orders of magnitude longer than direct molecular dynamics while retaining full atomistic detail.

ISBN: 0-9708275-6-3
Pages: 504