Hybrid description of complex molecules

Published 2 December 2009 Europhysics Letters Association
, , Citation P. Español 2009 EPL 88 40008 DOI 10.1209/0295-5075/88/40008

0295-5075/88/4/40008

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.

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10.1209/0295-5075/88/40008