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A generalized linear response framework for expanded ensemble and replica exchange simulations

Expanded ensemble simulation is a powerful technique for enhancing sampling over a range of thermodynamic parameters. However, although the premise is relatively simple, running successful simulations in practice still presents something of an ad hoc challenge. Three main difficulties exist: (1) the...

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Veröffentlicht in:J Chem Phys
Hauptverfasser: Radak, Brian K., Suh, Donghyuk, Roux, Benoît
Format: Artigo
Sprache:Inglês
Veröffentlicht: AIP Publishing LLC 2018
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5984729/
https://ncbi.nlm.nih.gov/pubmed/30134700
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5027494
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