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...

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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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6208357/
https://www.ncbi.nlm.nih.gov/pubmed/30393452
http://dx.doi.org/10.3390/e20050318

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