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Metadynamics (MTD; also abbreviated as METAD or MetaD) 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 and Michele Parrinello in 2002 and is usually applied within molecular dynamics simulations. MTD closely resembles a number of recent 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–Landa

Attributes	Values
rdf:type	software
rdfs:label	メタダイナミクス法 (ja) Metadynamics (en)
rdfs:comment	メタダイナミクス法（メタダイナミクスほう、英: Metadynamics (method)、MTD法、METAD法、MetaD法とも）は、計算物理、計算化学、計算生物学において用いられるコンピュータシミュレーション手法の一つである。エネルギー地形の形状によりが妨げられているような系における、自由エネルギーその他の状態量を計算する際に用いられる。とにより2002年に初めて提案された手法で、分子動力学シミュレーションにも用いられることが多い。MTD法は、適応バイアス分子動力学法、適応反応座標力法、局所上昇アンブレラサンプリングなどの数々の新しい手法と非常によく似ている。さらに新しくは、メタダイナミクス法とwell-tempered メタダイナミクス法は、重要度サンプリングの文脈では適応バイアスポテンシャル設定法の特殊例であることがしめされている。MTD法は、ワン・ランダウ法と関連している。 (ja) Metadynamics (MTD; also abbreviated as METAD or MetaD) 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 and Michele Parrinello in 2002 and is usually applied within molecular dynamics simulations. MTD closely resembles a number of recent 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–Landa (en)
dct:subject	Computational chemistry Theoretical chemistry Molecular dynamics
Wikipage page ID	28223020 (xsd:integer)
Wikipage revision ID	1123038232 (xsd:integer)
Link from a Wikipage to another Wikipage	Cartesian coordinate system Quantum ESPRESSO Scalar potential Energy landscape Metropolis–Hastings algorithm State function Desmond (software) Library (computing) Estimator Object-oriented programming Reaction coordinate Umbrella sampling Classical mechanics GROMACS Gaussian function Monte Carlo method NAMD Thermodynamic free energy Ergodicity Phase transitions Machine learning Computational biology Computational chemistry Computational physics Computer simulation Kernel density estimation Tabu search Backpropagation CP2K Local elevation AMBER Floor and ceiling functions PLUMED Discretization Molecular docking Molecular dynamics Protein folding Regular grid Hamiltonian mechanics Artificial neural network Computational chemistry Theoretical chemistry Molecular dynamics Chemical reactions LAMMPS System Dirac delta function Positive-definite kernel Michele Parrinello Open-source software Orac (MD program) Random-access memory Pseudocode Parallel tempering Wang and Landau algorithm Gaussian Collective variable dbr:Adaptive_Biasing_Force dbr:Alessandro_Laio dbr:Essential_coordinates dbr:File:MetaD.webm dbr:Infinite_swapping dbr:Mean_potential_force dbr:Nearest-neighbor_density_estimator dbr:Sketch-Map dbr:Suwa-Todo
Link from a Wikipage to an external page	https://colvars.github.io/ http://people.sissa.it/~laio/Research/Res_metadynamics.php http://www.plumed.org https://colvars.github.io https://www.youtube.com/watch%3Fv=IzEBpQ0c8TA
sameAs	Metadynamics Metadynamics Metadynamics Metadynamics
dbp:wikiPageUsesTemplate	dbt:Reflist
has abstract	Metadynamics (MTD; also abbreviated as METAD or MetaD) 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 and Michele Parrinello in 2002 and is usually applied within molecular dynamics simulations. MTD closely resembles a number of recent 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. (en) メタダイナミクス法（メタダイナミクスほう、英: Metadynamics (method)、MTD法、METAD法、MetaD法とも）は、計算物理、計算化学、計算生物学において用いられるコンピュータシミュレーション手法の一つである。エネルギー地形の形状によりが妨げられているような系における、自由エネルギーその他の状態量を計算する際に用いられる。とにより2002年に初めて提案された手法で、分子動力学シミュレーションにも用いられることが多い。MTD法は、適応バイアス分子動力学法、適応反応座標力法、局所上昇アンブレラサンプリングなどの数々の新しい手法と非常によく似ている。さらに新しくは、メタダイナミクス法とwell-tempered メタダイナミクス法は、重要度サンプリングの文脈では適応バイアスポテンシャル設定法の特殊例であることがしめされている。MTD法は、ワン・ランダウ法と関連している。 (ja)
gold:hypernym	Method
prov:wasDerivedFrom	wikipedia-en:Metadynamics?oldid=1123038232&ns=0
page length (characters) of wiki page	29248 (xsd:nonNegativeInteger)
foaf:isPrimaryTopicOf	wikipedia-en:Metadynamics
is Link from a Wikipage to another Wikipage of	Desmond (software) Index of physics articles (M) Intrinsically disordered proteins Crystal structure prediction Local elevation List of Greek and Latin roots in English/D J. Doyne Farmer Michele Parrinello

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