Everything about Metadynamics
Scientific computer simulation method
Metadynamics is a computer simulation method in computational physics, chemistry and biology. It is used to estimate the free energy and other state functions of a system, where ergodicity is hindered by the form of the system's energy landscape. It was first suggested by Alessandro Laio and Michele Parrinello in 2002 and is usually applied within molecular dynamics simulations. MTD closely resembles a number of newer methods such as adaptively biased molecular dynamics, adaptive reaction coordinate forces and local elevation umbrella sampling. More recently, both the original and well-tempered metadynamics were derived in the context of importance sampling and shown to be a special case of the adaptive biasing potential setting. MTD is related to the Wang–Landau sampling. Wikipedia →
🧠Start here: a 6-step reading path
- Read the overview: MetadynamicsA 5-minute orientation
- Skim a recent paper: Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in waterInfluential work since 2022
- Pick up a classic book: Modern methods of crystal structure predictionThe most-reprinted book on the subject
- Read the landmark paper: Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy MethodCited 3,154 times
- Go sideways: CP2KA closely related topic
- Go sideways: Local elevationA closely related topic
đź“– Definitions
Noun An algorithmic method of simulating rare complex systems and for calculating the free energy associated with them
🗂️ The subject at a glance
🏆 Landmark papers (most cited)
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
Metadynamics
Using metadynamics to explore complex free-energy landscapes
Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint
Efficient Reconstruction of Complex Free Energy Landscapes by Multiple Walkers Metadynamics
A Time-Independent Free Energy Estimator for Metadynamics
From Metadynamics to Dynamics
🆕 Influential since 2022
Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water
Kinetics from Metadynamics: Principles, Applications, and Outlook
Neural network potentials for accelerated metadynamics of oxygen reduction kinetics at Au–water interfaces
A highly accurate metadynamics-based Dissociation Free Energy method to calculate protein–protein and protein–ligand binding potencies
Combining stochastic resetting with Metadynamics to speed-up molecular dynamics simulations
đź“š Books worth reading
Modern methods of crystal structure predictionArtem R. Oganov · 2010
Computational drug discovery and designRiccardo Baron · 2012
Ranked by number of editions on Open Library, a rough measure of how lasting a book is.
đź”— Related topics
- CP2K CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of…
- Local elevation Local elevation is a technique used in computational chemistry or physics, mainly in the field of molecular simulation (including molecular dynamics (MD)…
- Car–Parrinello molecular dynamics Car–Parrinello molecular dynamics (CPMD) refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the computational…
- PLUMED PLUMED is an open-source library implementing enhanced-sampling algorithms, various free-energy methods, and analysis tools for molecular dynamics simulations…
- Flying ice cube In molecular dynamics (MD) simulations, the flying ice cube effect is an artifact in which the energy of high-frequency fundamental modes is drained into…
- Michele Parrinello Michele Parrinello (born 7 September 1945) is an Italian physicist particularly known for his work in molecular dynamics (the computer simulation of physical…
- Interatomic potential Interatomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials…
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