Richie D., Kim J., Wilkins J.W.
High Performance Technologies, Inc., US
Keywords: infrequent events, molecular dynamics, multiresolution analysis, wavelet analysis
Extending the time scales accessible through direct molecular dynamics simulations is an area of active research. New acceleration techniques promise to achieve experimentally relevant time scales. A common ingredient in many of these acceleration schemes is the clear identification of the current state of a system in the presence of strong thermal noise. Furthermore, the detection of transitions, and precise determination of transition times, also presents challenges. We exploit a wavelet-based technique for detecting temporal features in molecular dynamic simulations, including the detection of meta-stable structures and transition events. The properties of a wavelet basis allow the detection of features over multiple time scales. The details of our implementation allow the detection of temporal features to be computationally efficient and possible during an ongoing molecular dynamics simulation.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Published: April 22, 2002
Pages: 147 - 148
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9708275-6-3