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- W4255584963 abstract "Metadynamics is a powerful technique for enhancing sampling in molecular dynamics simulations and reconstructing the free-energy surface as a function of few selected degrees of freedom, often referred to as collective variables (CVs). In metadynamics, sampling is accelerated by a history-dependent bias potential, which is adaptively constructed in the space of the CVs. Since its first appearance, significant improvements have been made to the original algorithm, leading to an efficient, flexible, and accurate method that has found many successful applications in several domains of science. Here, we discuss first the theory underlying metadynamics and its recent developments. In particular, we focus on the crucial issue of choosing an appropriate set of CVs and on the possible strategies to alleviate this difficulty. Later in the second part, we present a few recent representative applications, which we have classified into three main classes: solid-state physics, chemical reactions, and biomolecules. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 826-843 DOI: 10.1002/wcms.31 This article is categorized under: Molecular and Statistical Mechanics > Free Energy Methods" @default.
- W4255584963 created "2022-05-12" @default.
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- W4255584963 date "2011-02-18" @default.
- W4255584963 modified "2023-10-14" @default.
- W4255584963 title "Metadynamics" @default.
- W4255584963 cites W1633592986 @default.
- W4255584963 cites W185137928 @default.
- W4255584963 cites W1963625523 @default.
- W4255584963 cites W1964002518 @default.
- W4255584963 cites W1965139046 @default.
- W4255584963 cites W1966072286 @default.
- W4255584963 cites W1966591353 @default.
- W4255584963 cites W1966881442 @default.
- W4255584963 cites W1967977784 @default.
- W4255584963 cites W1968438069 @default.
- W4255584963 cites W1969231606 @default.
- W4255584963 cites W1970034345 @default.
- W4255584963 cites W1976192960 @default.
- W4255584963 cites W1977569451 @default.
- W4255584963 cites W1977678718 @default.
- W4255584963 cites W1981455597 @default.
- W4255584963 cites W1981458209 @default.
- W4255584963 cites W1984658396 @default.
- W4255584963 cites W1986986500 @default.
- W4255584963 cites W1987048011 @default.
- W4255584963 cites W1987290003 @default.
- W4255584963 cites W1988472836 @default.
- W4255584963 cites W1989983940 @default.
- W4255584963 cites W1991329443 @default.
- W4255584963 cites W1991985645 @default.
- W4255584963 cites W1993177346 @default.
- W4255584963 cites W1995907662 @default.
- W4255584963 cites W1997147743 @default.
- W4255584963 cites W1998329666 @default.
- W4255584963 cites W1998404217 @default.
- W4255584963 cites W1998514505 @default.
- W4255584963 cites W1999646223 @default.
- W4255584963 cites W2004338000 @default.
- W4255584963 cites W2006225452 @default.
- W4255584963 cites W2008763459 @default.
- W4255584963 cites W2009574976 @default.
- W4255584963 cites W2012700578 @default.
- W4255584963 cites W2014574246 @default.
- W4255584963 cites W2015455122 @default.
- W4255584963 cites W2015504080 @default.
- W4255584963 cites W2016473276 @default.
- W4255584963 cites W2016803706 @default.
- W4255584963 cites W2017150228 @default.
- W4255584963 cites W2017672466 @default.
- W4255584963 cites W2017839008 @default.
- W4255584963 cites W2020879467 @default.
- W4255584963 cites W2024709330 @default.
- W4255584963 cites W2027247295 @default.
- W4255584963 cites W2027445630 @default.
- W4255584963 cites W2028469025 @default.
- W4255584963 cites W2028875836 @default.
- W4255584963 cites W2029186981 @default.
- W4255584963 cites W2029981585 @default.
- W4255584963 cites W2032504956 @default.
- W4255584963 cites W2033161378 @default.
- W4255584963 cites W2033858596 @default.
- W4255584963 cites W2038168603 @default.
- W4255584963 cites W2038935041 @default.
- W4255584963 cites W2040024630 @default.
- W4255584963 cites W2040232982 @default.
- W4255584963 cites W2040809566 @default.
- W4255584963 cites W2041694664 @default.
- W4255584963 cites W2041853596 @default.
- W4255584963 cites W2041902444 @default.
- W4255584963 cites W2046001409 @default.
- W4255584963 cites W2052243976 @default.
- W4255584963 cites W2052502051 @default.
- W4255584963 cites W2052735470 @default.
- W4255584963 cites W2052817637 @default.
- W4255584963 cites W2054103452 @default.
- W4255584963 cites W2054913898 @default.
- W4255584963 cites W2055538855 @default.
- W4255584963 cites W2057373043 @default.
- W4255584963 cites W2057806291 @default.
- W4255584963 cites W2058164993 @default.
- W4255584963 cites W2059271301 @default.
- W4255584963 cites W2062338207 @default.
- W4255584963 cites W2062393760 @default.
- W4255584963 cites W2064601327 @default.
- W4255584963 cites W2064946481 @default.
- W4255584963 cites W2065919348 @default.
- W4255584963 cites W2066700813 @default.
- W4255584963 cites W2066951434 @default.
- W4255584963 cites W2068037506 @default.
- W4255584963 cites W2069982778 @default.
- W4255584963 cites W2070336987 @default.
- W4255584963 cites W2071360373 @default.
- W4255584963 cites W2072957942 @default.
- W4255584963 cites W2074269844 @default.
- W4255584963 cites W2077918956 @default.