Resolution exchange simulation with incremental coarsening

Details Resolution exchange simulation with incremental coarsening Resolution exchange simulation with incremental coarsening

2006-01-13

arxiv.org/abs/physics/0601093v2

Physics

Biological Physics

Scientific paper

We previously developed an algorithm, called resolution exchange, which improves canonical sampling of atomic resolution models by swapping conformations between high- and low-resolution simulations[1]. Here, we demonstrate a generally applicable incremental coarsening procedure and apply the algorithm to a larger peptide, met-enkephalin. In addition, we demonstrate a combination of resolution and temperature exchange, in which the coarser simulations are also at elevated temperatures. Both simulations are implemented in a ``top-down'' mode, to allow efficient allocation of CPU time among the different replicas.

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