Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration

We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering, and offer both historical and contemporary perspectives. In collective-variable biasing, we first discuss methods stemming f...

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Detalhes bibliográficos

Principais autores:	Cameron Abrams, Giovanni Bussi
Formato:	Artigo
Idioma:	Inglês
Publicado em:	MDPI AG 2013-12-01
coleção:	Entropy
Assuntos:	collective variables free energy blue-moon sampling adaptive-biasing force algorithm temperature-acceleration umbrella sampling metadynamics
Acesso em linha:	http://www.mdpi.com/1099-4300/16/1/163
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