Optimizing Replica Exchange Moves For Molecular Dynamics
arXiv:0708.3627 · doi:10.1103/PhysRevE.76.057102
Abstract
In this short note we sketch the statistical physics framework of the replica exchange technique when applied to molecular dynamics simulations. In particular, we draw attention to generalized move sets that allow a variety of optimizations as well as new applications of the method.
4 pages, 3 figures; revised version (1 figure added), PRE in press
References in corpus (5)
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- Comparing parallel and simulated tempering enhanced sampling algorithms at phase transition regimes
- First-order phase transitions: A study through the parallel tempering method
- Mass-scaling replica-exchange molecular dynamics optimizes computational resources with simpler algorithm