Virtual-move Parallel Tempering

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• Ivan Coluzza, University of Cambridge
• Wednesday 08 February 2006, 15:00-16:00
• Ryle Seminar Room, Cavendish Laboratory.

If you have a question about this talk, please contact Phil Cowans.

VMPT is a novel Monte Carlo scheme that greatly enhances the power of parallel-tempering simulations. In this method, we boost the accumulation of statistical averages by including information about all potential parallel tempering trial moves, rather than just those trial moves that are accepted. As a test, we compute the free-energy landscape for conformational changes in simple model proteins. With the new technique, the sampled region of the configurational space in which the free-energy landscape could be reliably estimated, increases by a factor 20.

This talk is part of the Inference Group series.

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