Journal article
Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration
Entropy (Basel, Switzerland), Vol.16(1), pp.163-199
02 Jan 2014
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Abstract
C. Abrams and G. Bussi, Entropy 16, 163 (2014) 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.
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Details
- Title
- Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration
- Creators
- Cameron AbramsGiovanni Bussi
- Publication Details
- Entropy (Basel, Switzerland), Vol.16(1), pp.163-199
- Publisher
- MDPI
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000330340800008
- Other Identifier
- 991014878297204721
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- Web of Science research areas
- Physics, Multidisciplinary