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

Praveen K. Depa, Janna K. Maranas

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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.

Original languageEnglish (US)
Article number094901
JournalJournal of Chemical Physics
Volume123
Issue number9
DOIs
StatePublished - Sep 1 2005

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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