715 citations
- Forschungszentrum JülichDE21 papers
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q-bio.QM2007★ 28 cited
Optimizing Replica Exchange Moves For Molecular Dynamics
Walter Nadler, Ulrich H. E. Hansmann
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…
q-bio.QM2006★ 235 cited
Optimized parallel tempering simulations of proteins
Simon Trebst, Matthias Troyer, Ulrich H. E. Hansmann
We apply a recently developed adaptive algorithm that systematically improves the efficiency of parallel tempering or replica exchange methods in the numerical simulation of small…