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

Abstract:
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