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

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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Bibliographic Details
Main Authors: Cameron Abrams, Giovanni Bussi
Format: Article
Language:English
Published: MDPI AG 2013-12-01
Series:Entropy
Subjects:
collective variables
free energy
blue-moon sampling
adaptive-biasing force algorithm
temperature-acceleration
umbrella sampling
metadynamics
Online Access:http://www.mdpi.com/1099-4300/16/1/163

Internet

http://www.mdpi.com/1099-4300/16/1/163

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