Entropy 2014, 16(1), 163-199; doi:10.3390/e16010163
Article

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

1,* email and 2email
Received: 13 September 2013; in revised form: 7 November 2013 / Accepted: 11 November 2013 / Published: 27 December 2013
(This article belongs to the Special Issue Molecular Dynamics Simulation)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: 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 from thermodynamic integration that use mean force biasing, including the adaptive biasing force algorithm and temperature acceleration. We then turn to methods that use bias potentials, including umbrella sampling and metadynamics. We next consider parallel tempering and replica-exchange methods. We conclude with a brief presentation of some combination methods.
Keywords: collective variables; free energy; blue-moon sampling; adaptive-biasing force algorithm; temperature-acceleration; umbrella sampling; metadynamics
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MDPI and ACS Style

Abrams, C.; Bussi, G. Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration. Entropy 2014, 16, 163-199.

AMA Style

Abrams C, Bussi G. Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration. Entropy. 2014; 16(1):163-199.

Chicago/Turabian Style

Abrams, Cameron; Bussi, Giovanni. 2014. "Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration." Entropy 16, no. 1: 163-199.


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