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J Chem Phys. 2005 Sep 1;123(9):94901.

Speed up of dynamic observables in coarse-grained molecular-dynamics simulations of unentangled polymers.

Author information

1
Department of Chemical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.

Abstract

Coarse-grained models that preserve atomistic detail display faster dynamics than atomistic systems alone. We show that this " indirect speed up" is robust: coarse-grained dynamic observables computed with time scaled by a constant factor are in excellent agreement with their underlying atomistic counterparts. Borrowing from accelerated dynamics methods used in the field of rare events, we predict the scaling factor within 7%, based on reduced intermolecular attraction yielding faster neighbor cage escapes.

PMID:
16164367
DOI:
10.1063/1.1997150

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