Volume 88, Number 4, November 2009
|Number of page(s)||5|
|Published online||02 December 2009|
Hybrid description of complex molecules
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
Corresponding author: email@example.com
Accepted: 30 October 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 detailedcoarse-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
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