Why are coarse-grained force fields too fast A look at dynamics of four coarse-grained polymers

Praveen Depa, Chunxia Chen, Janna K. Maranas

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

Abstract

Coarse-grained models decrease the number of force sites and thus reduce computational requirements for molecular simulation. While these models are successful in describing structural properties, dynamic evolution is faster than the corresponding atomistic simulations or experiments. We consider coarse-grained models for four polymers and one polymer mixture, where accurate dynamics are obtained by scaling to match the mean-squared displacements of the corresponding atomistic descriptions. We show that the required scaling is dictated by local friction and that this scaling is only valid after the onset of continuous motion.

Original languageEnglish (US)
Article number014903
JournalJournal of Chemical Physics
Volume134
Issue number1
DOIs
StatePublished - Jan 7 2011

All Science Journal Classification (ASJC) codes

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

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