Hybrid description of complex moleculesP. 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
received 23 September 2009; accepted in final form 30 October 2009; published November 2009
published online 2 December 2009
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.
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