2005/03/10 by Ivan Coluzza Daan Frenkel, Frenkel, Ivan Coluzza Daan · 1 citation
Physics and Astronomy · #FOS: Physical sciences #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech) #cond-mat.soft #cond-mat.stat-mech
paper · pdf · doi:10.48550/arxiv.cond-mat/0503245
soon in ChemPhysChem
arxiv created 2005/03/10 · arxiv updated 2009/12/01
We report 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.