For simulation studies of (macro) molecular liquids it would be of significant interest to be able to adjust or increase the level of resolution within one region of space, while allowing for the free exchange of molecules between open regions of different resolution or representation. We generalize the adaptive resolution idea and suggest an interpretation in terms of an effective generalized grand canonical approach. The method is applied to liquid water at ambient conditions.
Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir / S., Fritsch; S., Poblete; C., Junghans; Ciccotti, Giovanni; L., Delle Site; K., Kremer. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - STAMPA. - 108:17(2012), p. 170602. [10.1103/physrevlett.108.170602]
Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
CICCOTTI, Giovanni;
2012
Abstract
For simulation studies of (macro) molecular liquids it would be of significant interest to be able to adjust or increase the level of resolution within one region of space, while allowing for the free exchange of molecules between open regions of different resolution or representation. We generalize the adaptive resolution idea and suggest an interpretation in terms of an effective generalized grand canonical approach. The method is applied to liquid water at ambient conditions.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.