Nano Science and Technology Institute
Nanotech 2002 Vol. 2
Nanotech 2002 Vol. 2
Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Chapter 8: Extended-Scale Atomistics

Accelerating Molecular Dynamics Simulations

Authors:T.C. Germann and A.F. Voter
Affilation:Los Alamos National Laboratory, US
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.
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