Cargando…

Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems

While Langevin integrators are popular in the study of equilibrium properties of complex systems, it is challenging to estimate the timestep-induced discretization error: the degree to which the sampled phase-space or configuration-space probability density departs from the desired target density du...

Descripción completa

Detalles Bibliográficos
Autores principales:	Fass, Josh, Sivak, David A., Crooks, Gavin E., Beauchamp, Kyle A., Leimkuhler, Benedict, Chodera, John D.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6208357/ https://www.ncbi.nlm.nih.gov/pubmed/30393452 http://dx.doi.org/10.3390/e20050318

Ejemplares similares

Time Step Rescaling Recovers Continuous-Time Dynamical Properties for Discrete-Time Langevin Integration of Nonequilibrium Systems
por: Sivak, David A., et al.
Publicado: (2014)

Conformational Transitions of Amyloid-β: A Langevin and Generalized Langevin Dynamics Simulation Study
por: Singh, Vishal, et al.
Publicado: (2021)

Dynamical Sampling with Langevin Normalization Flows
por: Gu, Minghao, et al.
Publicado: (2019)

Langevin equation in complex media and anomalous diffusion
por: Vitali, Silvia, et al.
Publicado: (2018)

The Langevin and generalised Langevin approach to the dynamics of atomic, polymeric and colloidal systems
por: Snook, Ian
Publicado: (2007)

Boltzmann-Langevin approaches
por: Chomaz, P
Publicado: (1998)

Convergence Rates for the Constrained Sampling via Langevin Monte Carlo
por: Zhu, Yuanzheng
Publicado: (2023)

Many-particle Brownian and Langevin Dynamics Simulations with the Brownmove package
por: Geyer, Tihamér
Publicado: (2011)

Efficient and flexible implementation of Langevin simulation for gene burst production
por: Yan, Ching-Cher Sanders, et al.
Publicado: (2017)

Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution
por: Wieder, Marcus, et al.
Publicado: (2021)

Using Perturbed Underdamped Langevin Dynamics to Efficiently Sample from Probability Distributions
por: Duncan, A. B., et al.
Publicado: (2017)

Laue-Langevin Institut Workshop
por: Mezei, Ferenc
Publicado: (1980)

Langevin formulation of quantum dynamics
por: Roncadelli, Marco
Publicado: (1991)

Self-consistent langevin simulation of coulomb collisions in charged-particle beams
por: Qiang, J, et al.
Publicado: (2000)

Langevin Dynamics Simulations of the Exchange of Complex Coacervate Core Micelles: The Role of Nonelectrostatic Attraction and Polyelectrolyte Length
por: Bos, Inge, et al.
Publicado: (2019)

Time-Dependent Charge Carrier Transport with Hall Effect in Organic Semiconductors for Langevin and Non-Langevin Systems
por: Morab, Seema, et al.
Publicado: (2022)

Variance Reduction Using Nonreversible Langevin Samplers
por: Duncan, A. B., et al.
Publicado: (2016)

Molecular Dynamics, Monte Carlo Simulations, and Langevin Dynamics: A Computational Review
por: Paquet, Eric, et al.
Publicado: (2015)

CoolMomentum: a method for stochastic optimization by Langevin dynamics with simulated annealing
por: Borysenko, Oleksandr, et al.
Publicado: (2021)

Fractional Langevin model of gait variability
por: West, Bruce J, et al.
Publicado: (2005)

Nonlinear stochastic modelling with Langevin regression
por: Callaham, J. L., et al.
Publicado: (2021)

Quantifying errors without random sampling
por: Phillips, Carl V, et al.
Publicado: (2003)

Ensembler: Enabling High-Throughput Molecular Simulations at the Superfamily Scale
por: Parton, Daniel L., et al.
Publicado: (2016)

Langevin equation with the deterministic algebraically correlated noise
por: Ploszajczak, M, et al.
Publicado: (1995)

Colloque Paul Langevin sur les Ultrasons
por: Société Francaise de Physique. Paris
Publicado: (1972)

Software for Quantifying and Simulating Microsatellite Genotyping Error
por: Johnson, Paul C.D., et al.
Publicado: (2009)

Simulating Hamiltonian dynamics
por: Leimkuhler, Benedict J, et al.
Publicado: (2004)

Comparative Modeling of Frequency Mixing Measurements of Magnetic Nanoparticles Using Micromagnetic Simulations and Langevin Theory
por: Engelmann, Ulrich M., et al.
Publicado: (2021)

Langevin dynamics of heavy flavors in relativistic heavy-ion collisions
por: Alberico, W.M., et al.
Publicado: (2010)

Solving Langevin equation with the stochastic algebraically correlated noise
por: Ploszajczak, M, et al.
Publicado: (1996)

Solving the generalized Langevin equation with the algebraically correlated noise
por: Srokowski, T, et al.
Publicado: (1997)

The Langevin equation: with applications in physics, chemistry and electrical engineering
por: Coffey, W T, et al.
Publicado: (1996)

Langevin Equations with Generalized Proportional Hadamard–Caputo Fractional Derivative
por: Barakat, M. A., et al.
Publicado: (2021)

Stochastic processes and applications: diffusion processes, the Fokker-Planck and Langevin equations
por: Pavliotis, Grigorios A
Publicado: (2014)

Langevin dynamics encapsulate the microscopic and emergent macroscopic properties of midge swarms
por: Reynolds, A. M.
Publicado: (2018)

Hélène Langevin-Joliot - Marie Curie's grand daughter in Globe
por: Ordan, Julien Marius
Publicado: (2017)

Hélène Langevin-Joliot, Marie Curie's Granddaughter at CMS and LHCb
por: Bennett, Sophia Elizabeth
Publicado: (2017)

On the relationship between Boltzmann-Langevin and Boltzmann-Uehling-Uhlenbeck models
por: Ivanov, Yu B, et al.
Publicado: (1994)

Institut Max von Laue - Paul Langevin: a history
por: ILL. Grenoble
Publicado: (1997)

Langevin based turbulence model and its relationship with Kappa distributions
por: Gallo-Méndez, Iván, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_acbi39u7g1etcghurr6p5asei8