Residence Times from Molecular Dynamics Simulations

In this work, efficient methods are proposed for the calculation, from molecular dynamics trajectories, of residence times (RTs) and related quantities. One of these was designed to obtain RT distributions, from which mean residence times (MRTs), residual time distributions, and mean residual times...

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Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. B 2022-11, Vol.126 (43), p.8804-8812
1. Verfasser:	Sánchez, Hernán R.
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms B: Liquids Chemical and Dynamical Processes in Solution Molecular Dynamics Simulation Probability
Online-Zugang:	Volltext
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