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 | 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, USA | | 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. |  | View paper | | ISBN: | 0-9708275-6-3 |
| Pages: | 504 |
| Hardcopy: | $100.00 |
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