Generalized-ensemble algorithms for molecular dynamics simulations

DOI10.1080/08927020601096812MaRDI QIDQ3445896zbMATH OpenOpenAlexWikidataFDO

Authors Satoru G. Itoh, Hisashi Okumura, Yuko Okamoto

Publication date 7 June 2007

Published in Molecular Simulation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1080/08927020601096812

zbMATH Keywords

molecular dynamics simulationmulticanonical algorithmgeneralized-ensemble algorithmsmultibaric-multithermal algorithmmultioverlap algorithm

Mathematics Subject Classification ID

Molecular physics (81V55)

Recommendations

• Generalized ensemble techniques and protein folding simulations
• Generalized-ensemble simulations of spin systems and protein systems
• scientific article; zbMATH DE number 1931084
• Molecular Simulation in the Canonical Ensemble and Beyond
• The molecular-dynamics method for different statistical ensembles
• Generalized ensemble simulations for complex systems
• A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble
• An optimized algorithm for molecular dynamics simulation of large-scale systems
• Efficient coarse-grained molecular simulations in the multibody dynamics scheme
• Combining stochastic and deterministic approaches within high efficiency molecular simulations

Cites work

• scientific article; zbMATH DE number 2121582 (Why is no real title available?)
• Liquid–Gas Phase Transitions Studied by Multibaric–Multithermal Monte Carlo Simulations
• The Nosé-Poincaré method for constant temperature molecular dynamics

Cited in

(13)

• Implementation of isotension ensemble in molecular dynamics
• Multicanonical simulations of some peptides
• Generalized-ensemble simulations of spin systems and protein systems
• Markov chain algorithms for canonical ensemble simulation
• A generalized non-iterative matrix method for constraint molecular dynamics simulations
• Protein folding simulations and structure predictions
• A GENERALIZED CELL METHOD FOR HARD DISK MOLECULAR DYNAMICS SIMULATION OF POLYDISPERSE SYSTEMS
• Free-energy calculations in protein folding by generalized-ensemble algorithms
• Molecular Simulation in the Canonical Ensemble and Beyond
• Generalized ensemble simulations for complex systems
• Generalised-ensemble algorithms for studying temperature and pressure dependence of complex systems
• Data-driven molecular modeling with the generalized Langevin equation
• Multibaric–multithermal molecular dynamics simulation: generalized Nosé–Poincaré–Andersen method

This page was built for publication: Generalized-ensemble algorithms for molecular dynamics simulations

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q3445896)