Generalized Verlet Algorithm for Efficient Molecular Dynamics Simulations with Long-range Interactions

For the purpose of molecular dynamics simulations of large biopolymers we have developed a new method to accelerate the calculation of long-range pair interactions (e.g. Coulomb interaction). The algorithm introduces distance classes to schedule updates of non-bonding interactions and to avoid unnec...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Molecular simulation 1991-03, Vol.6 (1-3), p.121-142
Hauptverfasser:	Grubmüller, H., Heller, H., Windemuth, A., Schulten, K.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) distance classes Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Molecular dynamics simulation parallel programming Physics
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!