Journal article
Assessing the accuracy of metadynamics.
- Laio A Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, c/o USI Campus, Via Buffi 13, CH-6900 Lugano, Switzerland.
- Rodriguez-Fortea A
- Gervasio FL
- Ceccarelli M
- Parrinello M
- 2006-07-21
Published in:
- The journal of physical chemistry. B. - 2005
English
Metadynamics is a powerful technique that has been successfully exploited to explore the multidimensional free energy surface of complex polyatomic systems and predict transition mechanisms in very different fields, ranging from chemistry and solid-state physics to biophysics. We here derive an explicit expression for the accuracy of the methodology and provide a way to choose the parameters of the method in order to optimize its performance.
- Language
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- English
- Open access status
- closed
- Identifiers
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- DOI 10.1021/jp045424k
- PMID 16851755
- Persistent URL
- https://sonar.ch/global/documents/233842
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