Issue
EPL
Volume 88, Number 4, November 2009
Article Number 40008
Number of page(s) 5
Section General
DOI http://dx.doi.org/10.1209/0295-5075/88/40008
Published online 02 December 2009
EPL, 88 (2009) 40008
DOI: 10.1209/0295-5075/88/40008

Hybrid description of complex molecules

P. Español

Departamento de Física Fundamental, Universidad Nacional de Educación a Distancia - Aptdo. 60141, E-28080, Madrid, Spain, EU, and Freiburg Institute for Advanced Studies - Albertstrasse 19, Freiburg i.Br., D-79104, Germany, EU

pep@fisfun.uned.es

received 23 September 2009; accepted in final form 30 October 2009; published November 2009
published online 2 December 2009

Abstract
We present a hybrid description of complex molecules in which one of the molecules is described in full atomistic detail, while the rest of molecules is represented at a coarse-grained level with their centers-of-mass variables. Based on Zwanzig's projection method, we derive the equations of motion for the coupled detailed/coarse-grained system, which turn out to be of the form of Dissipative Particle Dynamics.

PACS
05.20.Jj - Statistical mechanics of classical fluids.
83.10.Rs - Computer simulation of molecular and particle dynamics.
05.40.Jc - Brownian motion.

© EPLA 2009