From Metadynamics to Dynamics
Open accessAbstract
Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables it can explore complex free energy surfaces characterized by several metastable states separated by large free energy barriers. Here we extend its scope by introducing a simple yet powerful method for calculating the rates of transition between different metastable states. The method does not rely on a previous knowledge of the transition states or reaction coordinates, as long as collective variables are known that can distinguish between the various stable minima in free energy space. We demonstrate that our method recovers the correct escape rates out of these stable states and also preserves the correct sequence of state-to-state transitions, with minimal extra computational effort needed over ordinary metadynamics. We apply the formalism to three different problems and in each case find excellent agreement with the results of long unbiased molecular dynamics runs.
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The objective of accelerated sampling is to accelerate sampling while introducing a minimal disturbance to the natural behavior of the system.
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- Authors
- Tiwary, P., & Parrinello, M.
- Affiliations
- ETH Zurich (CH)
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2013-12-03
- Volume
- 111
- Issue
- 23
- Pages
- 230602-230602
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2063945425
- Cited by
- 494
- References
- 28
- Citations by year
- 2026: 37 · 2025: 44 · 2024: 51 · 2023: 50 · 2022: 44 · 2021: 34 · 2020: 44 · 2019: 48 · 2018: 43 · 2017: 31 · 2016: 34 · 2015: 20 · 2014: 14
- FWCI
- 14.34
- Type
- journal article
- Language
- en
- Open access
- green
- arxiv.org
- Locations
- Physical Review Letters (publishedVersion)
- PubMed (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- arXiv (Cornell University)
- Topics
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
- Physical Sciences › Physics and Astronomy › Condensed Matter Physics › Theoretical and Computational Physics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
- Keywords
- metadynamics, enhanced sampling, transition rates, metastable states, collective variables, free energy landscape, escape rate, state-to-state transitions
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