Refinement of thermostated molecular dynamics using backward error analysis

Kinetic energy equipartition is a premise for many deterministic and stochastic molecular dynamics methods that aim at sampling a canonical ensemble. While this is expected for real systems, discretization errors introduced by the numerical integration may lead to deviations from equipartition. Fort...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2019-03, Vol.150 (11), p.114110-114110
Hauptverfasser:	Silveira, Ana J., Abreu, Charlles R. A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Discretization Equipartition theorem Error analysis Integrators Kinetic energy Mathematical models Molecular dynamics Numerical integration Numerical stability Rigid structures Shadows Water
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!