Germann T.C., Voter A.F.
Los Alamos National Laboratory, US
Keywords: accelerated dynamics, hyperdynamics, infrequent events, 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.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Published: April 22, 2002
Pages: 140 - 143
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9708275-6-3