Why are coarse-grained force fields too fast? A look at dynamics of four coarse-grained polymers

Coarse-grained models decrease the number of force sites and thus reduce computational requirements for molecular simulation. While these models are successful in describing structural properties, dynamic evolution is faster than the corresponding atomistic simulations or experiments. We consider co...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 2011-01, Vol.134 (1), p.014903-014903-8
Hauptverfasser: Depa, Praveen, Chen, Chunxia, Maranas, Janna K.
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:Coarse-grained models decrease the number of force sites and thus reduce computational requirements for molecular simulation. While these models are successful in describing structural properties, dynamic evolution is faster than the corresponding atomistic simulations or experiments. We consider coarse-grained models for four polymers and one polymer mixture, where accurate dynamics are obtained by scaling to match the mean-squared displacements of the corresponding atomistic descriptions. We show that the required scaling is dictated by local friction and that this scaling is only valid after the onset of continuous motion.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3513365