Accelerating Molecular Dynamics Simulations

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