| Issue |
EPL
Volume 88, Number 4, November 2009
|
|
|---|---|---|
| Article Number | 40008 | |
| Number of page(s) | 5 | |
| Section | General | |
| DOI | https://doi.org/10.1209/0295-5075/88/40008 | |
| 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: pep@fisfun.uned.es
Received:
23
September
2009
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 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
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