Resolution exchange simulation with incremental coarsening

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dc.creatorLyman, Edward
dc.creatorZuckerman, Daniel M.
dc.date2006-01-13
dc.date2006-03-10
dc.date.accessioned2026-07-07T06:59:51Z
dc.date.available2026-07-07T06:59:51Z
dc.descriptionWe 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.
dc.identifierhttps://arxiv.org/abs/physics/0601093
dc.identifierhttp://arxiv.org/abs/physics/0601093
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/107898
dc.subjectBiological Physics
dc.subjectChemical Physics
dc.titleResolution exchange simulation with incremental coarsening
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